From 7312a4c32ba2205d387bc2fa74b22178d5b1d27b Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 09:49:41 -0400 Subject: [PATCH 01/19] Fix fragment file parsing of GAMESS labels; fix disp crash without LMOs Parser (src/parse.c): - Polarizable points: GAMESS writes the labels as 'CT',I1/I2/I3, so labels from CT100 on are five characters long; the fixed 4-character skip read the last label digit as x and dropped z. This misplaced the points of every fragment with more than 99 polarizable points (chlorophylls, carotenoids) and caused polarization catastrophes. - New skip_ct_label() (skip "CT", blanks, index digits) for static, dynamic and dipole-quadrupole polarizable points and LMO centroids. It also handles negative coordinates that fill their F15.10 field and run into the label ("CT1-132.2805782867"), where the fixed skips ate the sign and the token skip of the LMO centroids swallowed the coordinate. - tok_label(): end an A8 label that runs into a negative number ("BO123124-132.2805782867"). - parse_dipquad_polarizable_pts(): store points at n_dipquad_polarizable_pts - 1 (was n_dynamic_polarizable_pts - 1, out of bounds when no dynamic points were read before). - Projection basis/wavefunction keep their fixed widths (correct for the GAMESS A8,A2 and I2,I3 formats); documented. Dispersion (src/efp.c, src/disp.c): the LMO overlap arrays s/ds were left uninitialized for pairs with a fragment without LMOs but were read for every pair of dynamic polarizable points, also with Tang-Toennies damping (segmentation fault). Initialize them to NULL and read them only when present. Tests: parse_labels_1a/b (labels CT100+), parse_labels_2a/b (labels glued to negative coordinates, all sections), parse_labels_3a/b (dipole-quadrupole section), disp_no_lmo_1a/b (dispersion without LMOs). The b tests use fragments generated from pentacene/water by tests/tools/ make_parse_test_fragments.py and must reproduce the energies of the a tests with the library fragments; all b tests fail without these fixes. Co-Authored-By: Claude Opus 5.5 --- src/disp.c | 8 +- src/efp.c | 10 +- src/parse.c | 64 +- tests/CMakeLists.txt | 14 + tests/disp_no_lmo_1a.in | 19 + tests/disp_no_lmo_1b.in | 19 + tests/h2o_dipquad.efp | 1658 ++++ tests/parse_labels_1a.in | 21 + tests/parse_labels_1b.in | 21 + tests/parse_labels_2a.in | 25 + tests/parse_labels_2b.in | 25 + tests/parse_labels_3a.in | 21 + tests/parse_labels_3b.in | 21 + tests/pentacene_2x.efp | 6693 +++++++++++++ tests/pentacene_shift.efp | 10655 +++++++++++++++++++++ tests/tools/make_parse_test_fragments.py | 232 + 16 files changed, 19493 insertions(+), 13 deletions(-) create mode 100644 tests/disp_no_lmo_1a.in create mode 100644 tests/disp_no_lmo_1b.in create mode 100644 tests/h2o_dipquad.efp create mode 100644 tests/parse_labels_1a.in create mode 100644 tests/parse_labels_1b.in create mode 100644 tests/parse_labels_2a.in create mode 100644 tests/parse_labels_2b.in create mode 100644 tests/parse_labels_3a.in create mode 100644 tests/parse_labels_3b.in create mode 100644 tests/pentacene_2x.efp create mode 100644 tests/pentacene_shift.efp create mode 100644 tests/tools/make_parse_test_fragments.py diff --git a/src/disp.c b/src/disp.c index d8f1c619..df1181cb 100644 --- a/src/disp.c +++ b/src/disp.c @@ -290,10 +290,16 @@ efp_frag_frag_disp(struct efp *efp, size_t frag_i, size_t frag_j, size_t n_disp_j = fr_j->n_dynamic_polarizable_pts; + /* s and ds (LMO overlaps, one LMO per dynamic polarizable point) exist + * only when both fragments have LMOs; they are used only for overlap + * damping, which requires n_lmo == n_dynamic_polarizable_pts */ + six_t ds_zero = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; + for (size_t ii = 0, idx = 0; ii < n_disp_i; ii++) for (size_t jj = 0; jj < n_disp_j; jj++, idx++) energy += point_point_disp(efp, frag_i, frag_j, ii, jj, - s[idx], ds[idx], &swf); + s ? s[idx] : 0.0, + ds ? ds[idx] : ds_zero, &swf); vec_t force = { swf.dswf.x * energy, diff --git a/src/efp.c b/src/efp.c index bc24ecdb..d2ef8904 100644 --- a/src/efp.c +++ b/src/efp.c @@ -558,8 +558,9 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, special_lj = if_special_fragment && (efp->opts.special_terms & EFP_SPEC_TERM_LJ); if (!efp_skip_frag_pair(efp, i, fr_j)) { - double *s; - six_t *ds; + /* LMO overlap integrals, only computed when both fragments have LMOs */ + double *s = NULL; + six_t *ds = NULL; size_t n_lmo_ij = efp->frags[i].n_lmo * efp->frags[fr_j].n_lmo; @@ -680,8 +681,9 @@ compute_two_body_crystal(struct efp *efp) if ( fr_j != i && !efp_skip_frag_pair(efp, i, fr_j)) { struct frag *fragj = efp->frags + fr_j; - double *s; - six_t *ds; + /* LMO overlap integrals, only computed when both fragments have LMOs */ + double *s = NULL; + six_t *ds = NULL; size_t n_lmo_ij = efp->frags[i].n_lmo * efp->frags[fr_j].n_lmo; // if need to compute exrep and overlap screening for this pair diff --git a/src/parse.c b/src/parse.c index b53f03bf..02ffb642 100644 --- a/src/parse.c +++ b/src/parse.c @@ -89,6 +89,38 @@ skip_label(struct stream *stream) return efp_stream_current_char(stream) != '\0'; } +/* + * Skip the label of a polarizable point or LMO centroid. GAMESS writes it as + * 'CT',I1 / 'CT',I2 / 'CT',I3 followed by 3F15.10 (static polarizable points and LMO + * centroids: "CT1", "CT12", "CT123"; dynamic and dipole-quadrupole points always + * 'CT',I3: "CT 1", "CT 12", "CT123"), so neither a fixed number of characters + * nor a whitespace-delimited token is right: the label length varies, contains + * blanks for I3 and runs into a negative coordinate that fills its F15.10 field + * ("CT1-132.2805782867"). Skip "CT", blanks and the index digits (or the asterisks + * of an overflowed index) and stop at the first coordinate. Labels that do not + * start with "CT" are skipped as a token. + */ +static int +skip_ct_label(struct stream *stream) +{ + efp_stream_skip_space(stream); + + if (efp_stream_eol(stream)) + return 0; + + if (efp_strncasecmp(efp_stream_get_ptr(stream), "CT", 2) != 0) + return skip_label(stream); + + efp_stream_advance(stream, 2); + efp_stream_skip_space(stream); + + while (isdigit((unsigned char)efp_stream_current_char(stream)) || + efp_stream_current_char(stream) == '*') + efp_stream_get_char(stream); + + return !efp_stream_eol(stream); +} + static int tok_label(struct stream *stream, size_t size, char *val) { @@ -99,8 +131,20 @@ tok_label(struct stream *stream, size_t size, char *val) if (efp_stream_eol(stream)) return 0; + /* GAMESS writes these labels as an A8 field followed by F15.10 numbers, so a + * full 8-character label ("BO123124") runs into a negative number that fills + * its field ("BO123124-132.2805782867"): end the label there */ start = efp_stream_get_ptr(stream); - efp_stream_skip_nonspace(stream); + for (size_t n = 0; ; n++) { + char c = efp_stream_current_char(stream); + + if (c == '\0' || isspace((unsigned char)c)) + break; + if (n == 8 && c == '-' && (isdigit((unsigned char)start[n + 1]) || + start[n + 1] == '.')) + break; + efp_stream_get_char(stream); + } end = efp_stream_get_ptr(stream); memset(val, 0, size); @@ -484,7 +528,7 @@ parse_polarizable_pts(struct frag *frag, struct stream *stream) // zero out all entries memset(pt, 0, sizeof(struct polarizable_pt)); - if (!efp_stream_advance(stream, 4)){ + if (!skip_ct_label(stream)){ efp_log("parse_polarizable_pts() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } @@ -546,7 +590,7 @@ parse_dynamic_polarizable_pts(struct frag *frag, struct stream *stream) memset(pt, 0, sizeof(*pt)); - if (!efp_stream_advance(stream, 5)){ + if (!skip_ct_label(stream)){ efp_log("parse_dynamic_polarizable_pts() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } @@ -597,7 +641,7 @@ parse_dynamic_polarizable_pts(struct frag *frag, struct stream *stream) struct dynamic_polarizable_pt *pt = frag->dynamic_polarizable_pts + i; - if (!efp_stream_advance(stream, 5)){ + if (!skip_ct_label(stream)){ efp_log("parse_dynamic_polarizable_pts() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } @@ -648,6 +692,8 @@ parse_projection_basis(struct frag *frag, struct stream *stream) if (tok_stop(stream)) return EFP_RESULT_SUCCESS; + /* GAMESS writes the atom line as FORMAT(A8,A2,3F15.10,1X,F6.1): the label is a + * fixed-width field, the A2 part is blank, so skipping 8 characters is correct */ if (!efp_stream_advance(stream, 8)){ printf("problem with fragment %s", frag->name); efp_log("parse_projection_basis() failure"); @@ -785,6 +831,8 @@ parse_projection_wf(struct frag *frag, struct stream *stream) for (size_t j = 0; j < frag->n_lmo; j++) { for (size_t i = 0; i < frag->xr_wf_size / 5; i++) { + /* GAMESS writes FORMAT(I2,I3,5E15.8): the coefficients follow a fixed 5-character + * index field and are not separated by blanks, so skip exactly 5 characters */ if (!efp_stream_advance(stream, 5)){ printf("problem with fragment %s, reading wf coefficients", frag->name); efp_log("parse_projection_wf() failure"); @@ -869,7 +917,7 @@ parse_lmo_centroids(struct frag *frag, struct stream *stream) for (size_t i = 0; i < frag->n_lmo; i++) { vec_t *ct = frag->lmo_centroids + i; - if (!skip_label(stream) || + if (!skip_ct_label(stream) || !tok_double(stream, &ct->x) || !tok_double(stream, &ct->y) || !tok_double(stream, &ct->z)){ @@ -993,10 +1041,10 @@ parse_dipquad_polarizable_pts(struct frag *frag, struct stream *stream) struct dipquad_polarizable_pt *pt = frag->dipquad_polarizable_pts + - frag->n_dynamic_polarizable_pts - 1; + frag->n_dipquad_polarizable_pts - 1; memset(pt, 0, sizeof(*pt)); - if (!efp_stream_advance(stream, 5)){ + if (!skip_ct_label(stream)){ printf("problem with fragment %s", frag->name); efp_log("parse_dipquad_polarizable_pts() failure"); return EFP_RESULT_SYNTAX_ERROR; @@ -1070,7 +1118,7 @@ parse_dipquad_polarizable_pts(struct frag *frag, struct stream *stream) struct dipquad_polarizable_pt *pt = frag->dipquad_polarizable_pts + i; - if (!efp_stream_advance(stream, 5)){ + if (!skip_ct_label(stream)){ printf("problem with fragment %s", frag->name); efp_log("parse_dipquad_polarizable_pts() failure"); return EFP_RESULT_SYNTAX_ERROR; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index cd42dce6..45076938 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -44,6 +44,12 @@ macro(add_mpi_test _name _prc) ) endmacro() +# user fragments of the parser regression tests (generated by tools/make_parse_test_fragments.py); +# the tests run in this directory and find them through the default userlib_path +foreach(_efp pentacene_2x pentacene_shift h2o_dipquad) + configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${_efp}.efp ${CMAKE_CURRENT_BINARY_DIR}/${_efp}.efp COPYONLY) +endforeach() + foreach(test_name atom_coord constraint_1 @@ -56,6 +62,8 @@ foreach(test_name disp_2b disp_3a disp_3b + disp_no_lmo_1a + disp_no_lmo_1b efield elec_1a elec_1b @@ -78,6 +86,12 @@ foreach(test_name pairwise_1 pairwise_2 pairwise_x + parse_labels_1a + parse_labels_1b + parse_labels_2a + parse_labels_2b + parse_labels_3a + parse_labels_3b pbc_1 pbc_2 pol_1a diff --git a/tests/disp_no_lmo_1a.in b/tests/disp_no_lmo_1a.in new file mode 100644 index 00000000..d14c9aa2 --- /dev/null +++ b/tests/disp_no_lmo_1a.in @@ -0,0 +1,19 @@ +# Regression test: dispersion with Tang-Toennies damping for a fragment without LMOs (no exchange- +# repulsion data: pentacene_2x.efp). The LMO overlap arrays are not allocated for such pairs and used +# to be read anyway. The energy must equal the one with pentacene_l (disp_no_lmo_1a). +run_type gtest +ref_energy -0.0045017013 +coord points +terms disp +disp_damp tt +fraglib_path ../fraglib + +fragment pentacene_l + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/disp_no_lmo_1b.in b/tests/disp_no_lmo_1b.in new file mode 100644 index 00000000..cd6178bf --- /dev/null +++ b/tests/disp_no_lmo_1b.in @@ -0,0 +1,19 @@ +# Regression test: dispersion with Tang-Toennies damping for a fragment without LMOs (no exchange- +# repulsion data: pentacene_2x.efp). The LMO overlap arrays are not allocated for such pairs and used +# to be read anyway. The energy must equal the one with pentacene_l (disp_no_lmo_1a). +run_type gtest +ref_energy -0.0045017013 +coord points +terms disp +disp_damp tt +fraglib_path ../fraglib + +fragment pentacene_2x + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/h2o_dipquad.efp b/tests/h2o_dipquad.efp new file mode 100644 index 00000000..3ef3ebdf --- /dev/null +++ b/tests/h2o_dipquad.efp @@ -0,0 +1,1658 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + FRAGNAMEEFP GENERATED AT Tue Mar 27 16:14:27 2012 + $h2o_dipquad +EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=6-311++G(3df,2p) + COORDINATES (BOHR) +A01O1 0.0000000000 0.1191094785 0.0000000000 15.9949100 8.0 +A02H2 -1.4223059670 -0.9451766865 0.0000000000 1.0078250 1.0 +A03H3 1.4223059670 -0.9451766865 0.0000000000 1.0078250 1.0 +BO21 -0.7111529835 -0.4130336040 0.0000000000 0.0000000 0.0 +BO31 0.7111529835 -0.4130336040 0.0000000000 0.0000000 0.0 + STOP + MONOPOLES +A01O1 -8.4173680991 8.00000 +A02H2 -0.3512187169 1.00000 +A03H3 -0.3512187169 1.00000 +BO21 -0.4400972335 0.00000 +BO31 -0.4400972335 0.00000 + STOP + DIPOLES +A01O1 0.0000000000 -0.4127062480 0.0000000000 +A02H2 -0.0027268078 -0.0014022974 0.0000000000 +A03H3 0.0027268078 -0.0014022974 0.0000000000 +BO21 0.2657818726 0.2358863756 0.0000000000 +BO31 -0.2657818726 0.2358863756 0.0000000000 + STOP + QUADRUPOLES +A01O1 -3.7495006512 -4.1291495807 -4.6378678881 0.0000000000 > + 0.0000000000 0.0000000000 +A02H2 -0.1692608571 -0.1690206886 -0.1691689065 0.0000353147 > + 0.0000000000 0.0000000000 +A03H3 -0.1692608571 -0.1690206886 -0.1691689065 -0.0000353147 > + 0.0000000000 0.0000000000 +BO21 -0.1924885465 -0.1846098691 -0.1848031216 -0.0092326484 > + 0.0000000000 0.0000000000 +BO31 -0.1924885465 -0.1846098691 -0.1848031216 0.0092326484 > + 0.0000000000 0.0000000000 + STOP + OCTUPOLES +A01O1 0.0000000000 -1.0017712994 0.0000000000 -0.3012532793 > + 0.0000000000 0.0000000000 0.0000000000 0.0000000000 > + -0.3304258976 0.0000000000 +A02H2 -0.0011623499 -0.0005685770 0.0000000000 -0.0001715688 > + 0.0000000000 -0.0003501195 0.0000000000 -0.0003998870 > + -0.0002082332 0.0000000000 +A03H3 0.0011623499 -0.0005685770 0.0000000000 -0.0001715688 > + 0.0000000000 0.0003501195 0.0000000000 0.0003998870 > + -0.0002082332 0.0000000000 +BO21 0.6405629452 0.5638506515 0.0000000000 0.2088443825 > + 0.0000000000 0.2236371522 0.0000000000 0.2011226630 > + 0.1831196699 0.0000000000 +BO31 -0.6405629452 0.5638506515 0.0000000000 0.2088443825 > + 0.0000000000 -0.2236371522 0.0000000000 -0.2011226630 > + 0.1831196699 0.0000000000 + STOP + POLARIZABLE POINTS +CT1 -0.7491370634 -0.4890369778 0.0000000020 + 2.6629294234 1.7670590537 0.7812922107 1.2832534969 > + -0.0000000037 -0.0000000033 1.1482095947 -0.0000000144 > + -0.0000000132 +CT2 0.7491370628 -0.4890369781 0.0000000040 + 2.6629294254 1.7670590567 0.7812922113 -1.2832535009 > + 0.0000000076 -0.0000000067 -1.1482095971 0.0000000195 > + -0.0000000177 +CT3 0.0000000011 0.3892153728 -0.4957986131 + 1.4502428775 1.8574126776 2.7113709049 0.0000000046 > + -0.0000000029 -0.9972382204 0.0000000048 -0.0000000034 > + -1.0913249895 +CT4 -0.0000000005 0.3892153799 0.4957986071 + 1.4502428978 1.8574127185 2.7113708742 -0.0000000023 > + -0.0000000009 0.9972382303 -0.0000000024 -0.0000000017 > + 1.0913250020 + STOP + DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.002792I A.U. + 0.0010000000 0.0020000000 0.0030000000 0.0040000000 > + 0.0050000000 0.0060000000 0.0070000000 0.0080000000 > + 0.0090000000 0.0100000000 0.0110000000 0.0120000000 > + 0.0130000000 0.0140000000 0.0150000000 0.0160000000 > + 0.0170000000 0.0180000000 0.0190000000 0.0200000000 > + 0.0210000000 0.0220000000 0.0230000000 0.0240000000 > + 0.0250000000 0.0260000000 0.0270000000 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 0.0020000000 0.0040000000 0.0060000000 0.0080000000 > + 0.0100000000 0.0120000000 0.0140000000 0.0160000000 > + 0.0180000000 0.0200000000 0.0220000000 0.0240000000 > + 0.0260000000 0.0280000000 0.0300000000 0.0320000000 > + 0.0340000000 0.0360000000 0.0380000000 0.0400000000 > + 0.0420000000 0.0440000000 0.0460000000 0.0480000000 > + 0.0500000000 0.0520000000 0.0540000000 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 0.0030000000 0.0060000000 0.0090000000 0.0120000000 > + 0.0150000000 0.0180000000 0.0210000000 0.0240000000 > + 0.0270000000 0.0300000000 0.0330000000 0.0360000000 > + 0.0390000000 0.0420000000 0.0450000000 0.0480000000 > + 0.0510000000 0.0540000000 0.0570000000 0.0600000000 > + 0.0630000000 0.0660000000 0.0690000000 0.0720000000 > + 0.0750000000 0.0780000000 0.0810000000 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 0.0040000000 0.0080000000 0.0120000000 0.0160000000 > + 0.0200000000 0.0240000000 0.0280000000 0.0320000000 > + 0.0360000000 0.0400000000 0.0440000000 0.0480000000 > + 0.0520000000 0.0560000000 0.0600000000 0.0640000000 > + 0.0680000000 0.0720000000 0.0760000000 0.0800000000 > + 0.0840000000 0.0880000000 0.0920000000 0.0960000000 > + 0.1000000000 0.1040000000 0.1080000000 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.015107I A.U. + 0.0050000000 0.0100000000 0.0150000000 0.0200000000 > + 0.0250000000 0.0300000000 0.0350000000 0.0400000000 > + 0.0450000000 0.0500000000 0.0550000000 0.0600000000 > + 0.0650000000 0.0700000000 0.0750000000 0.0800000000 > + 0.0850000000 0.0900000000 0.0950000000 0.1000000000 > + 0.1050000000 0.1100000000 0.1150000000 0.1200000000 > + 0.1250000000 0.1300000000 0.1350000000 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 0.0060000000 0.0120000000 0.0180000000 0.0240000000 > + 0.0300000000 0.0360000000 0.0420000000 0.0480000000 > + 0.0540000000 0.0600000000 0.0660000000 0.0720000000 > + 0.0780000000 0.0840000000 0.0900000000 0.0960000000 > + 0.1020000000 0.1080000000 0.1140000000 0.1200000000 > + 0.1260000000 0.1320000000 0.1380000000 0.1440000000 > + 0.1500000000 0.1560000000 0.1620000000 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 0.0070000000 0.0140000000 0.0210000000 0.0280000000 > + 0.0350000000 0.0420000000 0.0490000000 0.0560000000 > + 0.0630000000 0.0700000000 0.0770000000 0.0840000000 > + 0.0910000000 0.0980000000 0.1050000000 0.1120000000 > + 0.1190000000 0.1260000000 0.1330000000 0.1400000000 > + 0.1470000000 0.1540000000 0.1610000000 0.1680000000 > + 0.1750000000 0.1820000000 0.1890000000 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 0.0080000000 0.0160000000 0.0240000000 0.0320000000 > + 0.0400000000 0.0480000000 0.0560000000 0.0640000000 > + 0.0720000000 0.0800000000 0.0880000000 0.0960000000 > + 0.1040000000 0.1120000000 0.1200000000 0.1280000000 > + 0.1360000000 0.1440000000 0.1520000000 0.1600000000 > + 0.1680000000 0.1760000000 0.1840000000 0.1920000000 > + 0.2000000000 0.2080000000 0.2160000000 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.039002I A.U. + 0.0090000000 0.0180000000 0.0270000000 0.0360000000 > + 0.0450000000 0.0540000000 0.0630000000 0.0720000000 > + 0.0810000000 0.0900000000 0.0990000000 0.1080000000 > + 0.1170000000 0.1260000000 0.1350000000 0.1440000000 > + 0.1530000000 0.1620000000 0.1710000000 0.1800000000 > + 0.1890000000 0.1980000000 0.2070000000 0.2160000000 > + 0.2250000000 0.2340000000 0.2430000000 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 0.0100000000 0.0200000000 0.0300000000 0.0400000000 > + 0.0500000000 0.0600000000 0.0700000000 0.0800000000 > + 0.0900000000 0.1000000000 0.1100000000 0.1200000000 > + 0.1300000000 0.1400000000 0.1500000000 0.1600000000 > + 0.1700000000 0.1800000000 0.1900000000 0.2000000000 > + 0.2100000000 0.2200000000 0.2300000000 0.2400000000 > + 0.2500000000 0.2600000000 0.2700000000 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 0.0110000000 0.0220000000 0.0330000000 0.0440000000 > + 0.0550000000 0.0660000000 0.0770000000 0.0880000000 > + 0.0990000000 0.1100000000 0.1210000000 0.1320000000 > + 0.1430000000 0.1540000000 0.1650000000 0.1760000000 > + 0.1870000000 0.1980000000 0.2090000000 0.2200000000 > + 0.2310000000 0.2420000000 0.2530000000 0.2640000000 > + 0.2750000000 0.2860000000 0.2970000000 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 0.0120000000 0.0240000000 0.0360000000 0.0480000000 > + 0.0600000000 0.0720000000 0.0840000000 0.0960000000 > + 0.1080000000 0.1200000000 0.1320000000 0.1440000000 > + 0.1560000000 0.1680000000 0.1800000000 0.1920000000 > + 0.2040000000 0.2160000000 0.2280000000 0.2400000000 > + 0.2520000000 0.2640000000 0.2760000000 0.2880000000 > + 0.3000000000 0.3120000000 0.3240000000 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.077996I A.U. + 0.0130000000 0.0260000000 0.0390000000 0.0520000000 > + 0.0650000000 0.0780000000 0.0910000000 0.1040000000 > + 0.1170000000 0.1300000000 0.1430000000 0.1560000000 > + 0.1690000000 0.1820000000 0.1950000000 0.2080000000 > + 0.2210000000 0.2340000000 0.2470000000 0.2600000000 > + 0.2730000000 0.2860000000 0.2990000000 0.3120000000 > + 0.3250000000 0.3380000000 0.3510000000 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 0.0140000000 0.0280000000 0.0420000000 0.0560000000 > + 0.0700000000 0.0840000000 0.0980000000 0.1120000000 > + 0.1260000000 0.1400000000 0.1540000000 0.1680000000 > + 0.1820000000 0.1960000000 0.2100000000 0.2240000000 > + 0.2380000000 0.2520000000 0.2660000000 0.2800000000 > + 0.2940000000 0.3080000000 0.3220000000 0.3360000000 > + 0.3500000000 0.3640000000 0.3780000000 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 0.0150000000 0.0300000000 0.0450000000 0.0600000000 > + 0.0750000000 0.0900000000 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1.0896271491 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.039002I A.U. + 2.6539362778 1.7611880323 0.7804535156 1.2769976670 > + -0.0000000037 -0.0000000032 1.1407711978 -0.0000000048 > + -0.0000000042 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.6539362781 1.7611880353 0.7804535162 -1.2769976693 > + 0.0000000075 -0.0000000066 -1.1407712002 0.0000000098 > + -0.0000000087 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 1.4468795665 1.8503295646 2.6959157269 0.0000000046 > + -0.0000000026 -0.9909029890 0.0000000047 -0.0000000034 > + -1.0799936502 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 1.4468795867 1.8503296052 2.6959156888 -0.0000000023 > + -0.0000000013 0.9909029989 -0.0000000024 -0.0000000017 > + 1.0799936631 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.077996I A.U. + 2.6275817573 1.7441406649 0.7781169114 1.2584071663 > + -0.0000000036 -0.0000000032 1.1192712871 -0.0000000046 > + -0.0000000041 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 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-1.3616019881 -0.7318138944 -0.5849984055 > + -0.5112380373 0.0432554964 0.0717547303 0.2345793808 > + 0.2454943112 0.2455797573 0.2635407974 0.3021661939 > + 0.3097472857 0.6863465193 0.7114696427 0.8003689475 > + 0.8165373144 0.8749390523 1.0511254087 1.0615426340 > + 1.0778733536 1.1915950433 1.2241343223 1.2669419338 > + 1.3295289533 1.3583064629 1.3802104417 1.5421837637 > + 1.8323327538 1.8854097375 2.7903389878 2.9104985875 > + 3.1389643487 3.3867546667 3.4133437052 3.5152920438 > + 3.7438217719 3.8044785244 4.0173772245 4.3366580836 > + 4.4359912089 4.6571041385 5.0907212219 5.1814450301 > + 5.2156256286 5.4412068194 5.5152166347 5.6524675546 > + 5.7047667165 5.9551368249 6.0948217887 6.2373672777 > + 7.3039036079 7.4231589163 7.9774361290 15.0274792188 > + 15.0582409825 15.1002803194 15.4743099268 15.8478809567 > + 17.2180503404 17.3694129799 17.5068818824 19.3589157111 > + 62.9269162019 + STOP +SCREEN2 (FROM VDWSCL= 0.700) + A01O1 1.000000000 1.995300393 + A02H2 1.000000000 2.343164888 + A03H3 1.000000000 2.344880701 + BO21 1.000000000 3.225057762 + BO31 1.000000000 3.216505597 +STOP +SCREEN (FROM VDWSCL= 0.700) + A01O1 1.000000000 1.020021626 + A02H2 1.000000000 0.893183530 + A03H3 1.000000000 0.893183174 + BO21 1.000000000 10.000000000 + BO31 1.000000000 10.000000000 +STOP + $END diff --git a/tests/parse_labels_1a.in b/tests/parse_labels_1a.in new file mode 100644 index 00000000..2b228246 --- /dev/null +++ b/tests/parse_labels_1a.in @@ -0,0 +1,21 @@ +# Parser regression test: polarizable point labels CT100 and above (five characters). +# pentacene_2x.efp = pentacene + a copy 400 bohr away in one fragment; the polarizable points of the +# first molecule are CT52 ... CT102 (tests/tools/make_parse_test_fragments.py). The energy must equal +# the one with pentacene_l (parse_labels_1a). +run_type gtest +ref_energy -0.0045488666 +coord points +terms elec pol +elec_damp screen +pol_damp tt +fraglib_path ../fraglib + +fragment pentacene_l + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/parse_labels_1b.in b/tests/parse_labels_1b.in new file mode 100644 index 00000000..dacc33cf --- /dev/null +++ b/tests/parse_labels_1b.in @@ -0,0 +1,21 @@ +# Parser regression test: polarizable point labels CT100 and above (five characters). +# pentacene_2x.efp = pentacene + a copy 400 bohr away in one fragment; the polarizable points of the +# first molecule are CT52 ... CT102 (tests/tools/make_parse_test_fragments.py). The energy must equal +# the one with pentacene_l (parse_labels_1a). +run_type gtest +ref_energy -0.0045488666 +coord points +terms elec pol +elec_damp screen +pol_damp tt +fraglib_path ../fraglib + +fragment pentacene_2x + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/parse_labels_2a.in b/tests/parse_labels_2a.in new file mode 100644 index 00000000..f189b39a --- /dev/null +++ b/tests/parse_labels_2a.in @@ -0,0 +1,25 @@ +# Parser regression test: labels running into negative coordinates (GAMESS F15.10 / A8 fields), e.g. +# "CT1-494.2951596447" and "A01CXXXX-493.1287504085" (pentacene_shift.efp, internal frame shifted by +# -500 bohr; tests/tools/make_parse_test_fragments.py). The energy must equal the one with pentacene_l +# (parse_labels_2a). +run_type gtest +ref_energy -0.0065500989 +# the internal frame of pentacene_shift is 500 bohr away from the molecule: a rotation by the default +# num_step_angle (0.01) moves it by 5 bohr, too far for the numerical derivative +num_step_angle 0.00001 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment pentacene_l + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/parse_labels_2b.in b/tests/parse_labels_2b.in new file mode 100644 index 00000000..fa2fd086 --- /dev/null +++ b/tests/parse_labels_2b.in @@ -0,0 +1,25 @@ +# Parser regression test: labels running into negative coordinates (GAMESS F15.10 / A8 fields), e.g. +# "CT1-494.2951596447" and "A01CXXXX-493.1287504085" (pentacene_shift.efp, internal frame shifted by +# -500 bohr; tests/tools/make_parse_test_fragments.py). The energy must equal the one with pentacene_l +# (parse_labels_2a). +run_type gtest +ref_energy -0.0065500989 +# the internal frame of pentacene_shift is 500 bohr away from the molecule: a rotation by the default +# num_step_angle (0.01) moves it by 5 bohr, too far for the numerical derivative +num_step_angle 0.00001 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment pentacene_shift + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/parse_labels_3a.in b/tests/parse_labels_3a.in new file mode 100644 index 00000000..810a2cee --- /dev/null +++ b/tests/parse_labels_3a.in @@ -0,0 +1,21 @@ +# Parser regression test: DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section before the DYNAMIC +# POLARIZABLE POINTS section (h2o_dipquad.efp; tests/tools/make_parse_test_fragments.py). The section +# does not enter the energy, which must equal the one with h2o_l (parse_labels_3a). +run_type gtest +ref_energy 0.0071752936 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment h2o_l + 0.000000 0.063030 0.000000 + -0.752652 -0.500166 0.000000 + 0.752652 -0.500166 0.000000 + +fragment nh3_l + 0.300000 0.400000 2.936823 + -0.166791 -0.408506 3.292603 + -0.166791 1.208506 3.292603 diff --git a/tests/parse_labels_3b.in b/tests/parse_labels_3b.in new file mode 100644 index 00000000..36835cf0 --- /dev/null +++ b/tests/parse_labels_3b.in @@ -0,0 +1,21 @@ +# Parser regression test: DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section before the DYNAMIC +# POLARIZABLE POINTS section (h2o_dipquad.efp; tests/tools/make_parse_test_fragments.py). The section +# does not enter the energy, which must equal the one with h2o_l (parse_labels_3a). +run_type gtest +ref_energy 0.0071752936 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment h2o_dipquad + 0.000000 0.063030 0.000000 + -0.752652 -0.500166 0.000000 + 0.752652 -0.500166 0.000000 + +fragment nh3_l + 0.300000 0.400000 2.936823 + -0.166791 -0.408506 3.292603 + -0.166791 1.208506 3.292603 diff --git a/tests/pentacene_2x.efp b/tests/pentacene_2x.efp new file mode 100644 index 00000000..dfb9a187 --- /dev/null +++ b/tests/pentacene_2x.efp @@ -0,0 +1,6693 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + FRAGNAMEEFP GENERATED AT Wed Jul 9 17:49:22 2014 + $pentacene_2x +EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX + COORDINATES (BOHR) +A01C 6.8712495915 -1.3649584060 0.0000000000 12.0000000 6.0 +A02C 9.2806094617 -2.6563112861 0.0000000000 12.0000000 6.0 +A03C 11.4493163824 -1.3661431239 0.0000000000 12.0000000 6.0 +A04C 11.4493283749 1.3660903941 0.0000000000 12.0000000 6.0 +A05C 9.2806422461 2.6562749778 0.0000000000 12.0000000 6.0 +A06C 6.8712529784 1.3649769399 0.0000000000 12.0000000 6.0 +A07C 2.2883225563 -1.3516282829 0.0000000000 12.0000000 6.0 +A08C 4.6387291427 -2.6371184763 0.0000000000 12.0000000 6.0 +A09C 4.6387292226 2.6371235679 0.0000000000 12.0000000 6.0 +A10C 2.2883099033 1.3516584318 0.0000000000 12.0000000 6.0 +A11C -2.2881415601 -1.3516437071 0.0000000000 12.0000000 6.0 +A12C 0.0000458097 -2.6315061099 0.0000000000 12.0000000 6.0 +A13C 0.0000439544 2.6315516130 0.0000000000 12.0000000 6.0 +A14C -2.2881385386 1.3516861266 0.0000000000 12.0000000 6.0 +A15C -6.8711818959 -1.3649998626 0.0000000000 12.0000000 6.0 +A16C -4.6386684012 -2.6370271444 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+ BO2622 1.000000000 10.000000000 + BO272 1.000000000 10.000000000 + BO283 1.000000000 0.159318796 + BO294 1.000000000 0.185523200 + BO305 1.000000000 10.000000000 + BO318 1.000000000 0.311890413 + BO329 1.000000000 0.364719548 + BO3312 1.000000000 0.261777631 + BO3413 1.000000000 0.188934609 + BO3516 1.000000000 10.000000000 + BO3617 1.000000000 10.000000000 +STOP + $END diff --git a/tests/tools/make_parse_test_fragments.py b/tests/tools/make_parse_test_fragments.py new file mode 100644 index 00000000..17d414b1 --- /dev/null +++ b/tests/tools/make_parse_test_fragments.py @@ -0,0 +1,232 @@ +#!/usr/bin/env python3 +""" +Generate the fragment files of the parser regression tests (parse_labels_*.in) from fraglib/pentacene.efp. + +pentacene_2x.efp one fragment made of two pentacene molecules: the original one and a copy shifted by + +400 bohr along z. The polarizable and dynamic polarizable points of the far copy are + listed first, so the points of the original molecule get the labels CT52 ... CT102 + (labels with three digits are five characters long). Exchange-repulsion data are dropped. + With 'coord points' on its first three atoms, the original molecule is placed exactly as + a pentacene_l fragment; the far copy contributes nothing measurable, so elec/pol/disp + energies must equal those of the same system with pentacene_l. +pentacene_shift.efp pentacene with its internal frame shifted by -500 bohr along x, written with the GAMESS + formats: every x is a negative number that fills its F15.10 field and runs into the label + ("CT1-495.2951596447"), and full 8-character labels run into the coordinates + ("A01CXXXX-493.1287504085"). The energies must equal those with pentacene_l. +h2o_dipquad.efp water with an additional DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section placed + before the DYNAMIC POLARIZABLE POINTS section (the parser used to write these points at + index n_dynamic_polarizable_pts - 1, i.e. out of bounds when no dynamic points were read + yet). The section is not used for energies, so energies must equal those with h2o_l. + +Usage (from the tests directory): python3 tools/make_parse_test_fragments.py ../fraglib +""" + +import os +import re +import sys + +COORD_SECTIONS = ('COORDINATES', 'POLARIZABLE POINTS', 'DYNAMIC POLARIZABLE POINTS', 'PROJECTION BASIS SET', + 'LMO CENTROIDS') + + +def read_sections(path): + """header lines, list of (title line, body lines) up to ' $END'""" + lines = open(path).read().split('\n') + head, sections, cur = [], [], None + for l in lines: + s = l.strip() + if s.upper() == '$END': + break + is_title = (re.match(r'^[A-Z][A-Z -]+[A-Z]', s) and not re.match(r'^(A\d|B[OF]\d|CT|STOP)', s) + and not re.match(r'^[SLPDF]\s+\d', s)) + if cur is None and not s.startswith('COORDINATES'): + head.append(l) + continue + if is_title and (cur is None or cur[0].strip() != 'PROJECTION BASIS SET' or s.startswith( + ('MULTIPLICITY', 'PROJECTION WAVEFUNCTION'))): + cur = (l, []) + sections.append(cur) + continue + cur[1].append(l) + return head, sections + + +def title(sec): + return sec[0].strip() + + +def ct(i, xyz, w=None, dynamic=False): + if dynamic: + s = 'CT%3d' % i + ''.join('%15.10f' % v for v in xyz) + return s + (' -- FOR W=%9.6fI A.U.' % w if w is not None else '') + fmt = 'CT%1d' if i < 10 else 'CT%2d' if i < 100 else 'CT%3d' + return fmt % i + ''.join('%15.10f' % v for v in xyz) + + +def parse_pts(body): + """polarizable points: list of (xyz, tensor lines, freq or None)""" + pts, i = [], 0 + while i < len(body): + l = body[i] + if l.startswith('CT'): + m = re.match(r'CT\s*\d+\s+(\S+)\s+(\S+)\s+(\S+)(.*FOR W=\s*(\S+)I)?', l) + xyz = [float(m.group(k)) for k in (1, 2, 3)] + w = float(m.group(5)) if m.group(5) else None + tensor = [] + i += 1 + while i < len(body) and not body[i].startswith('CT') and body[i].strip() != 'STOP': + tensor.append(body[i]); i += 1 + pts.append((xyz, tensor, w)) + continue + i += 1 + return pts + + +def write_pts(pts, dynamic): + out = [] + per_w = len(pts) // 12 if dynamic else len(pts) + for k, (xyz, tensor, w) in enumerate(pts): + idx = k % per_w + 1 + out.append(ct(idx, xyz, w if dynamic and idx == 1 else None, dynamic)) + out += tensor + return out + + +def shift_xyz(xyz, d): + return [a + b for a, b in zip(xyz, d)] + + +def coord_line(label, xyz, rest): + return '%-8s' % label + ''.join('%15.10f' % v for v in xyz) + rest + + +def records(rows): + """group the lines of a labelled section into records (label line + continuation lines)""" + recs = [] + for l in rows: + if l.strip()[0].isalpha(): + recs.append([l]) + else: + recs[-1].append(l) + return recs + + +def pentacene_2x(src, dst): + head, secs = read_sections(src) + d = (0.0, 0.0, 400.0) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][0]] = ' $pentacene_2x' + keep = ('COORDINATES', 'MONOPOLES', 'DIPOLES', 'QUADRUPOLES', 'OCTUPOLES', 'POLARIZABLE POINTS', + 'DYNAMIC POLARIZABLE POINTS', 'SCREEN2') + atoms = 0 + for t, body in secs: + name = t.strip() + if not name.startswith(keep): + continue + rows = [l for l in body if l.strip() and l.strip() != 'STOP'] + if name.startswith(('POLARIZABLE POINTS', 'DYNAMIC POLARIZABLE POINTS')): + dyn = name.startswith('DYNAMIC') + pts = parse_pts(body) + far = [(shift_xyz(x, d), t_, w) for x, t_, w in pts] + if dyn: + n = len(pts) // 12 + merged = [] + for f in range(12): + merged += far[f * n:(f + 1) * n] + pts[f * n:(f + 1) * n] + else: + merged = far + pts + out += [t] + write_pts(merged, dyn) + ['STOP'] + continue + recs = records(rows) + if name.startswith('COORDINATES'): + atoms = sum(1 for r in recs if r[0].startswith('A')) + + def rename(lab): + m = re.match(r'A(\d+)(\D.*)?$', lab) + if m: + return 'A%02d%s' % (int(m.group(1)) + atoms, m.group(2) or '') + return 'BF' + lab[2:] if lab.startswith('BO') else lab + + def far_rec(r): + p = r[0].split() + if name.startswith('COORDINATES'): + xyz = shift_xyz([float(v) for v in p[1:4]], d) + return [coord_line(rename(p[0]), xyz, '%12.7f%5.1f' % (float(p[4]), float(p[5])))] + return [r[0].replace(p[0], rename(p[0]), 1)] + r[1:] + is_atom = lambda r: r[0].strip().startswith('A') + order = ([r for r in recs if is_atom(r)] + [far_rec(r) for r in recs if is_atom(r)] + + [r for r in recs if not is_atom(r)] + [far_rec(r) for r in recs if not is_atom(r)]) + out += [t] + [l for r in order for l in r] + ['STOP'] + out += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def pentacene_shift(src, dst): + head, secs = read_sections(src) + d = (-500.0, 0.0, 0.0) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][0]] = ' $pentacene_shift' + + def lab8(lab): + # atom labels to the full A8 width (A01C -> A01CXXXX); bond mid-points keep their names + return (lab + 'X' * 8)[:8] if lab.startswith('A') else lab + for t, body in secs: + name = t.strip() + if name.startswith(('POLARIZABLE POINTS', 'DYNAMIC POLARIZABLE POINTS')): + dyn = name.startswith('DYNAMIC') + pts = [(shift_xyz(x, d), t_, w) for x, t_, w in parse_pts(body)] + out += [t] + write_pts(pts, dyn) + [body[-1] if body and body[-1].strip() == 'STOP' else 'STOP'] + continue + new = [] + for l in body: + p = l.split() + if name.startswith('COORDINATES') and p and p[0] != 'STOP': + xyz = shift_xyz([float(v) for v in p[1:4]], d) + new.append(coord_line(lab8(p[0]), xyz, '%12.7f%5.1f' % (float(p[4]), float(p[5])))) + elif name.startswith('PROJECTION BASIS') and re.match(r'^A\d', l): + xyz = shift_xyz([float(v) for v in p[1:4]], d) + new.append('%-8s%-2s' % (p[0], '') + ''.join('%15.10f' % v for v in xyz) + ' %6.1f' % float(p[4])) + elif name.startswith('LMO CENTROIDS') and l.startswith('CT'): + k = int(re.match(r'CT\s*(\d+)', l).group(1)) + new.append(ct(k, shift_xyz([float(v) for v in l[len(re.match(r'CT\s*\d+', l).group(0)):].split()], d))) + elif name.startswith(('MONOPOLES', 'DIPOLES', 'QUADRUPOLES', 'OCTUPOLES', 'SCREEN')) and p and \ + p[0].startswith('A'): + new.append(l.replace(p[0], lab8(p[0]), 1)) + else: + new.append(l) + out += [t] + new + out += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def h2o_dipquad(src, dst): + head, secs = read_sections(src) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][0]] = ' $h2o_dipquad' + for t, body in secs: + if t.strip().startswith('DYNAMIC POLARIZABLE POINTS'): + pts = parse_pts(body) + dq = [' DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS'] + n = len(pts) // 12 + for k, (xyz, _, w) in enumerate(pts): + idx = k % n + 1 + dq.append(ct(idx, xyz, w if idx == 1 else None, dynamic=True)) + vals = [0.001 * (k + 1) * (j + 1) for j in range(27)] + for r in range(0, 27, 4): + dq.append(''.join('%16.10f' % v for v in vals[r:r + 4]) + (' >' if r + 4 < 27 else '')) + out += dq + ['STOP'] + out += [t] + body + out += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def main(): + fraglib = sys.argv[1] if len(sys.argv) > 1 else '../fraglib' + here = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) + pentacene_2x(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_2x.efp')) + pentacene_shift(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_shift.efp')) + h2o_dipquad(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_dipquad.efp')) + + +if __name__ == '__main__': + main() From 01e8c841823e135d7eb0ff7ae2dbcfcccaf0c2d3 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 09:59:28 -0400 Subject: [PATCH 02/19] Center fragment frames at the center of mass; robust bond mid-point atoms Center of mass (src/parse.c, src/efp.c): - Fragments are placed as frag->x + R * p_lib, and frag->x is the center of mass for the xyzabc and atoms coordinate types and for cutoffs and periodic images. Library fragments written in another frame than the center-of-mass frame of GAMESS (e.g. in MD coordinates) were therefore misplaced with atom coordinates (all polarizable, dispersion and exchange- repulsion points shifted by R * COM_lib), and cutoffs/periodic images were computed from the internal origin instead of the molecule. center_fragment() now moves every library fragment to its center-of-mass frame when it is loaded. Placement with coord points is frame independent and unchanged. - center_fragment() also records whether the axes are principal axes of inertia; efp_get_frag_inertia() (used by MD and the Hessian, which assume principal axes) warns otherwise. Fragments are not rotated, because that would change the meaning of xyzabc Euler angles. Bond mid-points (src/parse.c, src/elec.c): efp_update_elec_special() decoded the atoms of "BO" labels by string length, which is ambiguous ("BO1211" is atoms 12 and 11 or 121 and 1), wrong for atom numbers above 99, and left the indices uninitialized for longer labels. assign_multipole_atoms() now finds the atom, or the atom pair of a bond mid-point, of every multipole point when the fragment is loaded: label splits are checked against the coordinates (linear in the number of points). Points that are neither move rigidly with the fragment; before, they were not moved at all. Tests: - coord_com_1a/b: atom coordinates with a fragment whose frame is 500 bohr away from the molecule (reproduces parse_labels_2a, which uses coord points). - bo_labels_1a/b: 108-atom fragment with labels like BO10075, atom coordinates vs coord points. Both b tests fail without these changes. - symm_2, symm_2full, symm_2pw: references updated. The internal origin of xxii_exp_n2_*.efp is 14.1 bohr away from the molecule and was the fragment center for the cutoff and periodic images; energies without cutoff are unchanged, and symmetric and full calculations still agree. - parse_labels_1a/b, disp_no_lmo_1a/b: smaller num_step_angle, as the center of mass of pentacene_2x is 200 bohr away from the interacting molecule. Co-Authored-By: Claude Opus 5.5 --- src/efp.c | 15 +- src/elec.c | 46 +- src/parse.c | 180 + src/private.h | 8 + tests/CMakeLists.txt | 6 +- tests/bo_labels_1a.in | 22 + tests/bo_labels_1b.in | 126 + tests/coord_com_1a.in | 54 + tests/coord_com_1b.in | 54 + tests/disp_no_lmo_1a.in | 3 + tests/disp_no_lmo_1b.in | 3 + tests/parse_labels_1a.in | 3 + tests/parse_labels_1b.in | 3 + tests/pentacene_3x.efp | 10029 +++++++++++++++++++++ tests/symm_2.in | 5 +- tests/symm_2full.in | 5 +- tests/symm_2pw.in | 5 +- tests/tools/make_parse_test_fragments.py | 75 + 18 files changed, 10603 insertions(+), 39 deletions(-) create mode 100644 tests/bo_labels_1a.in create mode 100644 tests/bo_labels_1b.in create mode 100644 tests/coord_com_1a.in create mode 100644 tests/coord_com_1b.in create mode 100644 tests/pentacene_3x.efp diff --git a/src/efp.c b/src/efp.c index d2ef8904..90bc90a7 100644 --- a/src/efp.c +++ b/src/efp.c @@ -2660,11 +2660,24 @@ efp_get_frag_inertia(struct efp *efp, size_t frag_idx, double *inertia_out) assert(inertia_out); assert(frag_idx < efp->n_frag); - /* center of mass is in origin and axes are principal axes of inertia */ + /* center of mass is in origin (see center_fragment() in parse.c) and axes + * are principal axes of inertia */ const struct frag *frag = efp->frags[frag_idx].lib; vec_t inertia = vec_zero; + if (!frag->principal_axes) { + if (efp->n_inertia_warnings < 5) + printf("WARNING! The frame of fragment %s is not the frame of its " + "principal axes of inertia; its rotational motion will be " + "wrong (write the fragment in its principal axes frame)\n", + frag->name); + else if (efp->n_inertia_warnings == 5) + printf("WARNING! Further warnings about fragments without principal " + "axes frames are suppressed\n"); + efp->n_inertia_warnings++; + } + for (size_t i = 0; i < frag->n_atoms; i++) { const struct efp_atom *atom = frag->atoms + i; diff --git a/src/elec.c b/src/elec.c index 600a7b3a..ce32bc9c 100644 --- a/src/elec.c +++ b/src/elec.c @@ -865,45 +865,23 @@ efp_update_elec(struct frag *frag) void efp_update_elec_special(struct frag *frag) { - size_t natom = frag->n_atoms; - for (size_t i = 0; i < frag->n_multipole_pts; i++) { const struct multipole_pt *in = frag->lib->multipole_pts + i; struct multipole_pt *out = frag->multipole_pts + i; - /* copy atom coordinates into multipole points */ - if (i < natom) { - out->x = frag->atoms[i].x; - out->y = frag->atoms[i].y; - out->z = frag->atoms[i].z; - } - /* recomputing positions of mid-points using atom positions */ - else { - if (out->label[0] == 'B' && out->label[1] == 'O') { - int length = strlen(out->label) - 2; - // printf(" Analyzing label %s, length is %d\n", out->label, length); - size_t m1, m2; - if (length == 2) { - m1 = out->label[2] - 48; // converting to char to size_t 1-digit number - m2 = out->label[3] - 48; - } - else if (length == 3) { - m1 = (out->label[2] - 48)*10 + out->label[3] - 48; // converting to char to size_t 2-digit number - m2 = out->label[4] - 48; - } - else if (length == 4) { - m1 = (out->label[2] - 48)*10 + out->label[3] - 48; // converting to char to size_t 2-digit number - m2 = (out->label[4] - 48)*10 + out->label[5] - 48; - } - else printf("WARNING! Reading BO point %s but do not know what to do with it!\n", out->label); - if (m1 > natom || m2 > natom) - printf("WARNING! Reading BO point %s; bad atom numbers %zu and %zu\n", out->label, m1, m2); - // printf("m1, m2 are %zu %zu\n", m1, m2); - out->x = (frag->atoms[m1-1].x + frag->atoms[m2-1].x)/2; - out->y = (frag->atoms[m1-1].y + frag->atoms[m2-1].y)/2; - out->z = (frag->atoms[m1-1].z + frag->atoms[m2-1].z)/2; - } + /* atoms and bond mid-points follow the atom positions (atom_idx is set + * when the fragment is loaded, see assign_multipole_atoms() in parse.c); + * other points move with the fragment frame */ + if (in->atom_idx[0] >= 0 && in->atom_idx[1] >= 0) { + const struct efp_atom *a = frag->atoms + in->atom_idx[0]; + const struct efp_atom *b = frag->atoms + in->atom_idx[1]; + + out->x = 0.5 * (a->x + b->x); + out->y = 0.5 * (a->y + b->y); + out->z = 0.5 * (a->z + b->z); } + else + efp_move_pt(CVEC(frag->x), &frag->rotmat, CVEC(in->x), VEC(out->x)); /* rotate dipole */ if (out->if_dip) diff --git a/src/parse.c b/src/parse.c index 02ffb642..909a189a 100644 --- a/src/parse.c +++ b/src/parse.c @@ -44,6 +44,8 @@ static void init_multipole_pt(struct multipole_pt *pt) { pt->if_oct = false; pt->if_scr2 = false; pt->if_scr0 = false; + pt->atom_idx[0] = -1; + pt->atom_idx[1] = -1; } static int @@ -1559,6 +1561,181 @@ get_parse_fn(struct stream *stream) return NULL; } +#define SAME_POINT_TOL 1.0e-6 + +static void +shift_xyz(double *x, double *y, double *z, const vec_t *d) +{ + *x -= d->x; + *y -= d->y; + *z -= d->z; +} + +/* + * Move the fragment frame to the center of mass of the fragment atoms. + * + * Fragments are placed as frag->x + R * p_lib, where frag->x is the center of + * mass for the xyzabc and atoms coordinate types, so the library coordinates + * must have the center of mass at the origin. Fragments written by GAMESS do; + * fragments built in another frame (e.g. MD coordinates) did not and were + * misplaced. Also record whether the axes are principal axes of inertia, which + * molecular dynamics assumes (no rotation is done here: rotating would change + * the meaning of the Euler angles of xyzabc coordinates). + */ +static void +center_fragment(struct frag *frag) +{ + double mass = 0.0; + vec_t com = vec_zero; + + for (size_t i = 0; i < frag->n_atoms; i++) { + const struct efp_atom *at = frag->atoms + i; + + mass += at->mass; + com.x += at->mass * at->x; + com.y += at->mass * at->y; + com.z += at->mass * at->z; + } + frag->principal_axes = true; + + if (mass <= 0.0) + return; + + vec_scale(&com, 1.0 / mass); + + for (size_t i = 0; i < frag->n_atoms; i++) + shift_xyz(&frag->atoms[i].x, &frag->atoms[i].y, &frag->atoms[i].z, &com); + for (size_t i = 0; i < frag->n_multipole_pts; i++) + shift_xyz(&frag->multipole_pts[i].x, &frag->multipole_pts[i].y, + &frag->multipole_pts[i].z, &com); + for (size_t i = 0; i < frag->n_polarizable_pts; i++) + shift_xyz(&frag->polarizable_pts[i].x, &frag->polarizable_pts[i].y, + &frag->polarizable_pts[i].z, &com); + for (size_t i = 0; i < frag->n_dynamic_polarizable_pts; i++) + shift_xyz(&frag->dynamic_polarizable_pts[i].x, + &frag->dynamic_polarizable_pts[i].y, + &frag->dynamic_polarizable_pts[i].z, &com); + for (size_t i = 0; i < frag->n_dipquad_polarizable_pts; i++) + shift_xyz(&frag->dipquad_polarizable_pts[i].x, + &frag->dipquad_polarizable_pts[i].y, + &frag->dipquad_polarizable_pts[i].z, &com); + for (size_t i = 0; i < frag->n_xr_atoms; i++) + shift_xyz(&frag->xr_atoms[i].x, &frag->xr_atoms[i].y, + &frag->xr_atoms[i].z, &com); + if (frag->lmo_centroids) + for (size_t i = 0; i < frag->n_lmo; i++) + shift_xyz(&frag->lmo_centroids[i].x, &frag->lmo_centroids[i].y, + &frag->lmo_centroids[i].z, &com); + + double ixx = 0.0, iyy = 0.0, izz = 0.0, ixy = 0.0, ixz = 0.0, iyz = 0.0; + + for (size_t i = 0; i < frag->n_atoms; i++) { + const struct efp_atom *at = frag->atoms + i; + + ixx += at->mass * (at->y * at->y + at->z * at->z); + iyy += at->mass * (at->x * at->x + at->z * at->z); + izz += at->mass * (at->x * at->x + at->y * at->y); + ixy -= at->mass * at->x * at->y; + ixz -= at->mass * at->x * at->z; + iyz -= at->mass * at->y * at->z; + } + + double imax = fmax(ixx, fmax(iyy, izz)); + double offdiag = fmax(fabs(ixy), fmax(fabs(ixz), fabs(iyz))); + + frag->principal_axes = offdiag <= 1.0e-6 * imax; +} + +static int +same_point(const double *a, double x, double y, double z) +{ + return fabs(a[0] - x) < SAME_POINT_TOL && fabs(a[1] - y) < SAME_POINT_TOL && + fabs(a[2] - z) < SAME_POINT_TOL; +} + +/* + * Find the atoms that define the position of every multipole point: the atom + * itself, or the two atoms of a bond for a bond mid-point. GAMESS labels bond + * mid-points "BO" followed by the two atom numbers without separator, which is + * ambiguous ("BO1211" is atoms 12 and 11, or 121 and 1), so every split of the + * digits into two atom numbers is checked against the coordinates. The work is + * linear in the number of points, also for large fragments. + */ +static void +assign_multipole_atoms(struct frag *frag) +{ + long n_atoms = (long)frag->n_atoms; + + for (size_t i = 0; i < frag->n_multipole_pts; i++) { + struct multipole_pt *pt = frag->multipole_pts + i; + const char *label = pt->label; + + pt->atom_idx[0] = pt->atom_idx[1] = -1; + + /* atoms are normally listed first, in order */ + if ((long)i < n_atoms && same_point(&frag->atoms[i].x, pt->x, pt->y, pt->z)) { + pt->atom_idx[0] = pt->atom_idx[1] = (long)i; + continue; + } + + /* atom label "A" */ + if (label[0] == 'A' && isdigit((unsigned char)label[1])) { + long k = strtol(label + 1, NULL, 10) - 1; + + if (k >= 0 && k < n_atoms && + same_point(&frag->atoms[k].x, pt->x, pt->y, pt->z)) { + pt->atom_idx[0] = pt->atom_idx[1] = k; + continue; + } + } + + /* bond mid-point label "BO" */ + if (label[0] != 'B' || label[1] != 'O') + continue; + + size_t len = strlen(label + 2); + double best = -1.0; + + for (size_t k = 0; k < len; k++) + if (!isdigit((unsigned char)label[2 + k])) + len = 0; + + for (size_t split = 1; split < len; split++) { + char first[32] = {0}; + + if (label[2 + split] == '0') + continue; /* no leading zeros */ + memcpy(first, label + 2, split); + + long a = strtol(first, NULL, 10) - 1; + long b = strtol(label + 2 + split, NULL, 10) - 1; + + if (a < 0 || b < 0 || a >= n_atoms || b >= n_atoms || a == b) + continue; + + const struct efp_atom *at_a = frag->atoms + a; + const struct efp_atom *at_b = frag->atoms + b; + double mid[3] = { 0.5 * (at_a->x + at_b->x), + 0.5 * (at_a->y + at_b->y), 0.5 * (at_a->z + at_b->z) }; + + if (!same_point(mid, pt->x, pt->y, pt->z)) + continue; + + /* several splits can match for symmetric geometries: take the + * shortest distance, i.e. the bond */ + double dx = at_a->x - at_b->x, dy = at_a->y - at_b->y, + dz = at_a->z - at_b->z; + double r2 = dx * dx + dy * dy + dz * dz; + + if (best < 0.0 || r2 < best) { + best = r2; + pt->atom_idx[0] = a; + pt->atom_idx[1] = b; + } + } + } +} + static enum efp_result parse_fragment(struct frag *frag, struct stream *stream) { @@ -1643,6 +1820,9 @@ parse_file(struct efp *efp, struct stream *stream) if ((res = parse_fragment(frag, stream))) return res; + + center_fragment(frag); + assign_multipole_atoms(frag); if (frag->n_lmo > 0 && frag->lmo_centroids == NULL) { efp_log("LMO centroids are missing for fragment \"%s\"", name); return EFP_RESULT_FATAL; diff --git a/src/private.h b/src/private.h index 0e4a6d08..f7e87a12 100644 --- a/src/private.h +++ b/src/private.h @@ -58,6 +58,10 @@ struct multipole_pt { bool if_oct; bool if_scr2; bool if_scr0; + /* indices of the fragment atoms that define the position of this point + * (equal for an atom, the two atoms of a bond for a bond mid-point, + * -1 for other points); used when atom positions are given */ + long atom_idx[2]; }; struct polarizable_pt { @@ -196,6 +200,8 @@ struct frag { /* if classical (partial charges only and no QM-EFP screening) fragment */ bool if_mm_frag; + /* if the axes of the fragment frame are its principal axes of inertia */ + bool principal_axes; }; /* structure derived from struct frag for describing ligand */ @@ -243,6 +249,8 @@ struct efp { /* user parameters for this EFP computation */ struct efp_opts opts; + /* number of warnings about fragments without principal axes frames */ + size_t n_inertia_warnings; /* gradient will also be computed if nonzero */ int do_gradient; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 45076938..b9fe24ca 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -46,15 +46,19 @@ endmacro() # user fragments of the parser regression tests (generated by tools/make_parse_test_fragments.py); # the tests run in this directory and find them through the default userlib_path -foreach(_efp pentacene_2x pentacene_shift h2o_dipquad) +foreach(_efp pentacene_2x pentacene_3x pentacene_shift h2o_dipquad) configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${_efp}.efp ${CMAKE_CURRENT_BINARY_DIR}/${_efp}.efp COPYONLY) endforeach() foreach(test_name atom_coord + bo_labels_1a + bo_labels_1b constraint_1 constraint_2 constraint_3 + coord_com_1a + coord_com_1b disp_1a disp_1b disp_1c diff --git a/tests/bo_labels_1a.in b/tests/bo_labels_1a.in new file mode 100644 index 00000000..18a2ec0a --- /dev/null +++ b/tests/bo_labels_1a.in @@ -0,0 +1,22 @@ +# Regression test: bond mid-points with atom numbers above 99 (labels like BO10075, atoms 100 and 75). +# pentacene_3x.efp (108 atoms; tests/tools/make_parse_test_fragments.py) is placed with atom coordinates, +# where bond mid-points are recomputed from the atom positions (bo_labels_1b), and rigidly with coord +# points (bo_labels_1a); the energies must be equal. +run_type gtest +ref_energy -0.0090673901 +coord points +terms elec pol disp +elec_damp screen +pol_damp tt +disp_damp tt +fraglib_path ../fraglib + +fragment pentacene_3x + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/bo_labels_1b.in b/tests/bo_labels_1b.in new file mode 100644 index 00000000..58160dfa --- /dev/null +++ b/tests/bo_labels_1b.in @@ -0,0 +1,126 @@ +# Regression test: bond mid-points with atom numbers above 99 (labels like BO10075, atoms 100 and 75). +# pentacene_3x.efp (108 atoms; tests/tools/make_parse_test_fragments.py) is placed with atom coordinates, +# where bond mid-points are recomputed from the atom positions (bo_labels_1b), and rigidly with coord +# points (bo_labels_1a); the energies must be equal. +run_type gtest +ref_energy -0.0090673901 +coord atoms +terms elec pol disp +elec_damp screen +pol_damp tt +disp_damp tt +fraglib_path ../fraglib + +fragment pentacene_3x +A01C 3.636109 -0.722305 0.000000 +A02C 4.911087 -1.405659 0.000000 +A03C 6.058717 -0.722932 0.000000 +A04C 6.058724 0.722904 0.000000 +A05C 4.911104 1.405640 0.000000 +A06C 3.636110 0.722315 0.000000 +A07C 1.210928 -0.715251 0.000000 +A08C 2.454710 -1.395503 0.000000 +A09C 2.454710 1.395506 0.000000 +A10C 1.210921 0.715267 0.000000 +A11C -1.210832 -0.715259 0.000000 +A12C 0.000024 -1.392533 0.000000 +A13C 0.000023 1.392557 0.000000 +A14C -1.210831 0.715281 0.000000 +A15C -3.636073 -0.722327 0.000000 +A16C -2.454678 -1.395455 0.000000 +A17C -2.454696 1.395444 0.000000 +A18C -3.636117 0.722347 0.000000 +A19C -6.058849 -0.722992 0.000000 +A20C -4.911138 -1.405543 0.000000 +A21C -4.911158 1.405619 0.000000 +A22C -6.058757 0.722888 0.000000 +A23H -6.997530 -1.241720 0.000000 +A24H -4.912631 -2.478467 0.000000 +A25H -4.912612 2.478533 0.000000 +A26H -6.997460 1.241608 0.000000 +A27H 4.912552 -2.478570 0.000000 +A28H 6.997366 -1.241740 0.000000 +A29H 6.997395 1.241673 0.000000 +A30H 4.912567 2.478551 0.000000 +A31H 2.454188 -2.468944 0.000000 +A32H 2.454202 2.468948 0.000000 +A33H -0.000014 -2.465930 0.000000 +A34H -0.000017 2.465953 0.000000 +A35H -2.454240 -2.468903 0.000000 +A36H -2.454246 2.468895 0.000000 +A37C 3.636109 -0.722305 -7.937658 +A38C 4.911087 -1.405659 -7.937658 +A39C 6.058717 -0.722932 -7.937658 +A40C 6.058724 0.722904 -7.937658 +A41C 4.911104 1.405640 -7.937658 +A42C 3.636110 0.722315 -7.937658 +A43C 1.210928 -0.715251 -7.937658 +A44C 2.454710 -1.395503 -7.937658 +A45C 2.454710 1.395506 -7.937658 +A46C 1.210921 0.715267 -7.937658 +A47C -1.210832 -0.715259 -7.937658 +A48C 0.000024 -1.392533 -7.937658 +A49C 0.000023 1.392557 -7.937658 +A50C -1.210831 0.715281 -7.937658 +A51C -3.636073 -0.722327 -7.937658 +A52C -2.454678 -1.395455 -7.937658 +A53C -2.454696 1.395444 -7.937658 +A54C -3.636117 0.722347 -7.937658 +A55C -6.058849 -0.722992 -7.937658 +A56C -4.911138 -1.405543 -7.937658 +A57C -4.911158 1.405619 -7.937658 +A58C -6.058757 0.722888 -7.937658 +A59H -6.997530 -1.241720 -7.937658 +A60H -4.912631 -2.478467 -7.937658 +A61H -4.912612 2.478533 -7.937658 +A62H -6.997460 1.241608 -7.937658 +A63H 4.912552 -2.478570 -7.937658 +A64H 6.997366 -1.241740 -7.937658 +A65H 6.997395 1.241673 -7.937658 +A66H 4.912567 2.478551 -7.937658 +A67H 2.454188 -2.468944 -7.937658 +A68H 2.454202 2.468948 -7.937658 +A69H -0.000014 -2.465930 -7.937658 +A70H -0.000017 2.465953 -7.937658 +A71H -2.454240 -2.468903 -7.937658 +A72H -2.454246 2.468895 -7.937658 +A73C 3.636109 -0.722305 7.937658 +A74C 4.911087 -1.405659 7.937658 +A75C 6.058717 -0.722932 7.937658 +A76C 6.058724 0.722904 7.937658 +A77C 4.911104 1.405640 7.937658 +A78C 3.636110 0.722315 7.937658 +A79C 1.210928 -0.715251 7.937658 +A80C 2.454710 -1.395503 7.937658 +A81C 2.454710 1.395506 7.937658 +A82C 1.210921 0.715267 7.937658 +A83C -1.210832 -0.715259 7.937658 +A84C 0.000024 -1.392533 7.937658 +A85C 0.000023 1.392557 7.937658 +A86C -1.210831 0.715281 7.937658 +A87C -3.636073 -0.722327 7.937658 +A88C -2.454678 -1.395455 7.937658 +A89C -2.454696 1.395444 7.937658 +A90C -3.636117 0.722347 7.937658 +A91C -6.058849 -0.722992 7.937658 +A92C -4.911138 -1.405543 7.937658 +A93C -4.911158 1.405619 7.937658 +A94C -6.058757 0.722888 7.937658 +A95H -6.997530 -1.241720 7.937658 +A96H -4.912631 -2.478467 7.937658 +A97H -4.912612 2.478533 7.937658 +A98H -6.997460 1.241608 7.937658 +A99H 4.912552 -2.478570 7.937658 +A100H 6.997366 -1.241740 7.937658 +A101H 6.997395 1.241673 7.937658 +A102H 4.912567 2.478551 7.937658 +A103H 2.454188 -2.468944 7.937658 +A104H 2.454202 2.468948 7.937658 +A105H -0.000014 -2.465930 7.937658 +A106H -0.000017 2.465953 7.937658 +A107H -2.454240 -2.468903 7.937658 +A108H -2.454246 2.468895 7.937658 +fragment h2o_l +A01O1 1.200000 0.000000 3.363030 +A02H2 0.447348 0.000000 2.799834 +A03H3 1.952652 0.000000 2.799834 diff --git a/tests/coord_com_1a.in b/tests/coord_com_1a.in new file mode 100644 index 00000000..4ca1b1b6 --- /dev/null +++ b/tests/coord_com_1a.in @@ -0,0 +1,54 @@ +# Regression test: fragment frames not centered at the center of mass. pentacene_shift.efp has its +# internal frame 500 bohr away from the molecule (tests/tools/make_parse_test_fragments.py); with atom +# coordinates, its parameters used to be placed relative to that origin. The energy must equal the one +# with pentacene_l (coord_com_1a), which is the energy of parse_labels_2a (same geometry, coord points). +run_type gtest +ref_energy -0.0065500983 +coord atoms +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment pentacene_l +A01C 3.636109 -0.722305 0.000000 +A02C 4.911087 -1.405659 0.000000 +A03C 6.058717 -0.722932 0.000000 +A04C 6.058724 0.722904 0.000000 +A05C 4.911104 1.405640 0.000000 +A06C 3.636110 0.722315 0.000000 +A07C 1.210928 -0.715251 0.000000 +A08C 2.454710 -1.395503 0.000000 +A09C 2.454710 1.395506 0.000000 +A10C 1.210921 0.715267 0.000000 +A11C -1.210832 -0.715259 0.000000 +A12C 0.000024 -1.392533 0.000000 +A13C 0.000023 1.392557 0.000000 +A14C -1.210831 0.715281 0.000000 +A15C -3.636073 -0.722327 0.000000 +A16C -2.454678 -1.395455 0.000000 +A17C -2.454696 1.395444 0.000000 +A18C -3.636117 0.722347 0.000000 +A19C -6.058849 -0.722992 0.000000 +A20C -4.911138 -1.405543 0.000000 +A21C -4.911158 1.405619 0.000000 +A22C -6.058757 0.722888 0.000000 +A23H -6.997530 -1.241720 0.000000 +A24H -4.912631 -2.478467 0.000000 +A25H -4.912612 2.478533 0.000000 +A26H -6.997460 1.241608 0.000000 +A27H 4.912552 -2.478570 0.000000 +A28H 6.997366 -1.241740 0.000000 +A29H 6.997395 1.241673 0.000000 +A30H 4.912567 2.478551 0.000000 +A31H 2.454188 -2.468944 0.000000 +A32H 2.454202 2.468948 0.000000 +A33H -0.000014 -2.465930 0.000000 +A34H -0.000017 2.465953 0.000000 +A35H -2.454240 -2.468903 0.000000 +A36H -2.454246 2.468895 0.000000 +fragment h2o_l +A01O1 1.200000 0.000000 3.363030 +A02H2 0.447348 0.000000 2.799834 +A03H3 1.952652 0.000000 2.799834 diff --git a/tests/coord_com_1b.in b/tests/coord_com_1b.in new file mode 100644 index 00000000..19ddf0dc --- /dev/null +++ b/tests/coord_com_1b.in @@ -0,0 +1,54 @@ +# Regression test: fragment frames not centered at the center of mass. pentacene_shift.efp has its +# internal frame 500 bohr away from the molecule (tests/tools/make_parse_test_fragments.py); with atom +# coordinates, its parameters used to be placed relative to that origin. The energy must equal the one +# with pentacene_l (coord_com_1a), which is the energy of parse_labels_2a (same geometry, coord points). +run_type gtest +ref_energy -0.0065500983 +coord atoms +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment pentacene_shift +A01C 3.636109 -0.722305 0.000000 +A02C 4.911087 -1.405659 0.000000 +A03C 6.058717 -0.722932 0.000000 +A04C 6.058724 0.722904 0.000000 +A05C 4.911104 1.405640 0.000000 +A06C 3.636110 0.722315 0.000000 +A07C 1.210928 -0.715251 0.000000 +A08C 2.454710 -1.395503 0.000000 +A09C 2.454710 1.395506 0.000000 +A10C 1.210921 0.715267 0.000000 +A11C -1.210832 -0.715259 0.000000 +A12C 0.000024 -1.392533 0.000000 +A13C 0.000023 1.392557 0.000000 +A14C -1.210831 0.715281 0.000000 +A15C -3.636073 -0.722327 0.000000 +A16C -2.454678 -1.395455 0.000000 +A17C -2.454696 1.395444 0.000000 +A18C -3.636117 0.722347 0.000000 +A19C -6.058849 -0.722992 0.000000 +A20C -4.911138 -1.405543 0.000000 +A21C -4.911158 1.405619 0.000000 +A22C -6.058757 0.722888 0.000000 +A23H -6.997530 -1.241720 0.000000 +A24H -4.912631 -2.478467 0.000000 +A25H -4.912612 2.478533 0.000000 +A26H -6.997460 1.241608 0.000000 +A27H 4.912552 -2.478570 0.000000 +A28H 6.997366 -1.241740 0.000000 +A29H 6.997395 1.241673 0.000000 +A30H 4.912567 2.478551 0.000000 +A31H 2.454188 -2.468944 0.000000 +A32H 2.454202 2.468948 0.000000 +A33H -0.000014 -2.465930 0.000000 +A34H -0.000017 2.465953 0.000000 +A35H -2.454240 -2.468903 0.000000 +A36H -2.454246 2.468895 0.000000 +fragment h2o_l +A01O1 1.200000 0.000000 3.363030 +A02H2 0.447348 0.000000 2.799834 +A03H3 1.952652 0.000000 2.799834 diff --git a/tests/disp_no_lmo_1a.in b/tests/disp_no_lmo_1a.in index d14c9aa2..cf3bbdbf 100644 --- a/tests/disp_no_lmo_1a.in +++ b/tests/disp_no_lmo_1a.in @@ -3,6 +3,9 @@ # to be read anyway. The energy must equal the one with pentacene_l (disp_no_lmo_1a). run_type gtest ref_energy -0.0045017013 +# the center of mass of pentacene_2x is 200 bohr away from the first molecule: a rotation by the default +# num_step_angle (0.01) moves it by 2 bohr, too far for the numerical derivative +num_step_angle 0.00001 coord points terms disp disp_damp tt diff --git a/tests/disp_no_lmo_1b.in b/tests/disp_no_lmo_1b.in index cd6178bf..45b20c9b 100644 --- a/tests/disp_no_lmo_1b.in +++ b/tests/disp_no_lmo_1b.in @@ -3,6 +3,9 @@ # to be read anyway. The energy must equal the one with pentacene_l (disp_no_lmo_1a). run_type gtest ref_energy -0.0045017013 +# the center of mass of pentacene_2x is 200 bohr away from the first molecule: a rotation by the default +# num_step_angle (0.01) moves it by 2 bohr, too far for the numerical derivative +num_step_angle 0.00001 coord points terms disp disp_damp tt diff --git a/tests/parse_labels_1a.in b/tests/parse_labels_1a.in index 2b228246..3de8606d 100644 --- a/tests/parse_labels_1a.in +++ b/tests/parse_labels_1a.in @@ -4,6 +4,9 @@ # the one with pentacene_l (parse_labels_1a). run_type gtest ref_energy -0.0045488666 +# the center of mass of pentacene_2x is 200 bohr away from the first molecule: a rotation by the default +# num_step_angle (0.01) moves it by 2 bohr, too far for the numerical derivative +num_step_angle 0.00001 coord points terms elec pol elec_damp screen diff --git a/tests/parse_labels_1b.in b/tests/parse_labels_1b.in index dacc33cf..436d215c 100644 --- a/tests/parse_labels_1b.in +++ b/tests/parse_labels_1b.in @@ -4,6 +4,9 @@ # the one with pentacene_l (parse_labels_1a). run_type gtest ref_energy -0.0045488666 +# the center of mass of pentacene_2x is 200 bohr away from the first molecule: a rotation by the default +# num_step_angle (0.01) moves it by 2 bohr, too far for the numerical derivative +num_step_angle 0.00001 coord points terms elec pol elec_damp screen diff --git a/tests/pentacene_3x.efp b/tests/pentacene_3x.efp new file mode 100644 index 00000000..94b1ad43 --- /dev/null +++ b/tests/pentacene_3x.efp @@ -0,0 +1,10029 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + FRAGNAMEEFP GENERATED AT Wed Jul 9 17:49:22 2014 + $pentacene_3x +EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX + COORDINATES (BOHR) +A01C 6.8712495915 -1.3649584060 0.0000000000 12.0000000 6.0 +A02C 9.2806094617 -2.6563112861 0.0000000000 12.0000000 6.0 +A03C 11.4493163824 -1.3661431239 0.0000000000 12.0000000 6.0 +A04C 11.4493283749 1.3660903941 0.0000000000 12.0000000 6.0 +A05C 9.2806422461 2.6562749778 0.0000000000 12.0000000 6.0 +A06C 6.8712529784 1.3649769399 0.0000000000 12.0000000 6.0 +A07C 2.2883225563 -1.3516282829 0.0000000000 12.0000000 6.0 +A08C 4.6387291427 -2.6371184763 0.0000000000 12.0000000 6.0 +A09C 4.6387292226 2.6371235679 0.0000000000 12.0000000 6.0 +A10C 2.2883099033 1.3516584318 0.0000000000 12.0000000 6.0 +A11C -2.2881415601 -1.3516437071 0.0000000000 12.0000000 6.0 +A12C 0.0000458097 -2.6315061099 0.0000000000 12.0000000 6.0 +A13C 0.0000439544 2.6315516130 0.0000000000 12.0000000 6.0 +A14C -2.2881385386 1.3516861266 0.0000000000 12.0000000 6.0 +A15C -6.8711818959 -1.3649998626 0.0000000000 12.0000000 6.0 +A16C -4.6386684012 -2.6370271444 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0.0020754526 0.0018772217 0.0019399555 -0.0001232698 > + 0.0000000000 0.0000000000 -0.0001297745 0.0000000000 > + 0.0000000000 +CT141 -1.1546647216 2.0116036780 15.0000001214 + 0.0021968125 0.0018515729 0.0015639907 0.0002779882 > + 0.0000000000 0.0000000000 0.0003007859 0.0000000000 > + 0.0000000000 +CT142 10.3054388093 -1.9464865706 15.5828988315 + 0.0019729985 0.0019468325 0.0024707637 0.0000007556 > + -0.0000222390 0.0000361904 -0.0000948260 0.0000585374 > + -0.0000441362 +CT143 10.3054387997 -1.9464865741 14.4171011752 + 0.0019729985 0.0019468325 0.0024707637 0.0000007556 > + 0.0000222390 -0.0000361904 -0.0000948260 -0.0000585374 > + 0.0000441362 +CT144 9.2672568763 4.0373597557 14.9999999997 + 0.0018187099 0.0021347742 0.0019344886 -0.0000063040 > + 0.0000000000 0.0000000000 -0.0000152758 0.0000000000 > + 0.0000000000 +CT145 -9.2673637524 4.0373261417 15.0000000010 + 0.0018186702 0.0021347637 0.0019344790 0.0000062943 > + 0.0000000000 0.0000000000 0.0000152674 0.0000000000 > + 0.0000000000 +CT146 5.7048403706 1.8679049497 15.5606674244 + 0.0019573509 0.0019584962 0.0024805465 0.0000098942 > + -0.0000157026 -0.0000365909 0.0001276584 0.0000392783 > + 0.0000839399 +CT147 1.0907246225 1.7596126732 14.4702822346 + 0.0018670634 0.0019782657 0.0025200593 0.0000235081 > + 0.0000225568 0.0000435354 0.0001352389 -0.0000172629 > + -0.0001149376 +CT148 10.3054576885 1.9464460716 14.4170987843 + 0.0019729938 0.0019468330 0.0024707580 -0.0000007550 > + 0.0000222374 0.0000361894 0.0000948254 -0.0000585422 > + -0.0000441339 +CT149 -10.3058095146 -1.9460281768 15.5828410837 + 0.0019696507 0.0019470235 0.0024707564 -0.0000009682 > + 0.0000224515 0.0000362536 0.0000940383 -0.0000575560 > + -0.0000441556 +CT150 -10.3056830096 1.9460357292 14.4171503244 + 0.0019696308 0.0019470576 0.0024707290 0.0000009792 > + -0.0000224215 0.0000362869 -0.0000940628 0.0000576287 > + -0.0000440892 +CT151 -2.1803240297 -0.0000277093 15.4973092006 + 0.0022571357 0.0016212738 0.0025811506 0.0000000068 > + 0.0000031040 0.0000000084 0.0000000110 -0.0000672022 > + 0.0000000255 +CT152 5.7048475166 -1.8678875057 14.4393339814 + 0.0019573651 0.0019584897 0.0024805486 -0.0000098957 > + 0.0000157057 -0.0000365894 -0.0001276638 -0.0000392683 > + 0.0000839440 +CT153 -5.7059266315 1.8695111575 14.4400342095 + 0.0018975402 0.0019546694 0.0024825785 -0.0000020888 > + -0.0000189016 0.0000396488 -0.0001098624 0.0000291573 > + -0.0000784801 +STOP +SCREEN2 (FROM VDWSCL= 0.700) + A01C 1.000000000 7.445343717 + A02C 1.000000000 4.244618830 + A03C 1.000000000 4.144712020 + A04C 1.000000000 4.124676056 + A05C 1.000000000 4.108260121 + A06C 1.000000000 7.147997508 + A07C 1.000000000 10.000000000 + A08C 1.000000000 7.901501812 + A09C 1.000000000 7.784907937 + A10C 1.000000000 10.000000000 + A11C 1.000000000 9.423436590 + A12C 1.000000000 10.000000000 + A13C 1.000000000 2.521269108 + A14C 1.000000000 10.000000000 + A15C 1.000000000 8.461141811 + A16C 1.000000000 9.056096145 + A17C 1.000000000 8.906812213 + A18C 1.000000000 8.107028962 + A19C 1.000000000 4.775632024 + A20C 1.000000000 6.460245667 + A21C 1.000000000 6.232467530 + A22C 1.000000000 4.765338015 + A23H 1.000000000 1.082909343 + A24H 1.000000000 0.945678290 + A25H 1.000000000 0.923841112 + A26H 1.000000000 1.063336119 + A27H 1.000000000 0.991384738 + A28H 1.000000000 1.087441925 + A29H 1.000000000 1.048211607 + A30H 1.000000000 0.943677260 + A31H 1.000000000 0.888696506 + A32H 1.000000000 0.998056395 + A33H 1.000000000 1.500000000 + A34H 1.000000000 1.500000000 + A35H 1.000000000 0.979360123 + A36H 1.000000000 1.159301325 + A37C 1.000000000 7.445343717 + A38C 1.000000000 4.244618830 + A39C 1.000000000 4.144712020 + A40C 1.000000000 4.124676056 + A41C 1.000000000 4.108260121 + A42C 1.000000000 7.147997508 + A43C 1.000000000 10.000000000 + A44C 1.000000000 7.901501812 + A45C 1.000000000 7.784907937 + A46C 1.000000000 10.000000000 + A47C 1.000000000 9.423436590 + A48C 1.000000000 10.000000000 + A49C 1.000000000 2.521269108 + A50C 1.000000000 10.000000000 + A51C 1.000000000 8.461141811 + A52C 1.000000000 9.056096145 + A53C 1.000000000 8.906812213 + A54C 1.000000000 8.107028962 + A55C 1.000000000 4.775632024 + A56C 1.000000000 6.460245667 + A57C 1.000000000 6.232467530 + A58C 1.000000000 4.765338015 + A59H 1.000000000 1.082909343 + A60H 1.000000000 0.945678290 + A61H 1.000000000 0.923841112 + A62H 1.000000000 1.063336119 + A63H 1.000000000 0.991384738 + A64H 1.000000000 1.087441925 + A65H 1.000000000 1.048211607 + A66H 1.000000000 0.943677260 + A67H 1.000000000 0.888696506 + A68H 1.000000000 0.998056395 + A69H 1.000000000 1.500000000 + A70H 1.000000000 1.500000000 + A71H 1.000000000 0.979360123 + A72H 1.000000000 1.159301325 + A73C 1.000000000 7.445343717 + A74C 1.000000000 4.244618830 + A75C 1.000000000 4.144712020 + A76C 1.000000000 4.124676056 + A77C 1.000000000 4.108260121 + A78C 1.000000000 7.147997508 + A79C 1.000000000 10.000000000 + A80C 1.000000000 7.901501812 + A81C 1.000000000 7.784907937 + A82C 1.000000000 10.000000000 + A83C 1.000000000 9.423436590 + A84C 1.000000000 10.000000000 + A85C 1.000000000 2.521269108 + A86C 1.000000000 10.000000000 + A87C 1.000000000 8.461141811 + A88C 1.000000000 9.056096145 + A89C 1.000000000 8.906812213 + A90C 1.000000000 8.107028962 + A91C 1.000000000 4.775632024 + A92C 1.000000000 6.460245667 + A93C 1.000000000 6.232467530 + A94C 1.000000000 4.765338015 + A95H 1.000000000 1.082909343 + A96H 1.000000000 0.945678290 + A97H 1.000000000 0.923841112 + A98H 1.000000000 1.063336119 + A99H 1.000000000 0.991384738 + A100H 1.000000000 1.087441925 + A101H 1.000000000 1.048211607 + A102H 1.000000000 0.943677260 + A103H 1.000000000 0.888696506 + A104H 1.000000000 0.998056395 + A105H 1.000000000 1.500000000 + A106H 1.000000000 1.500000000 + A107H 1.000000000 0.979360123 + A108H 1.000000000 1.159301325 + BO21 1.000000000 1.500000000 + BO32 1.000000000 1.500000000 + BO43 1.000000000 10.000000000 + BO54 1.000000000 1.500000000 + BO61 1.000000000 1.500000000 + BO65 1.000000000 1.500000000 + BO81 1.000000000 10.000000000 + BO87 1.000000000 1.500000000 + BO96 1.000000000 10.000000000 + BO107 1.000000000 1.500000000 + BO109 1.000000000 1.500000000 + BO127 1.000000000 10.000000000 + BO1211 1.000000000 10.000000000 + BO1310 1.000000000 10.000000000 + BO1411 1.000000000 1.500000000 + BO1413 1.000000000 10.000000000 + BO1611 1.000000000 1.500000000 + BO1615 1.000000000 10.000000000 + BO1714 1.000000000 1.500000000 + BO1815 1.000000000 1.500000000 + BO1817 1.000000000 10.000000000 + BO2015 1.000000000 1.500000000 + BO2019 1.000000000 1.500000000 + BO2118 1.000000000 1.500000000 + BO2219 1.000000000 10.000000000 + BO2221 1.000000000 1.500000000 + BO2319 1.000000000 1.313377495 + BO2420 1.000000000 1.265237915 + BO2521 1.000000000 1.212282189 + BO2622 1.000000000 1.308462010 + BO272 1.000000000 10.000000000 + BO283 1.000000000 1.075058909 + BO294 1.000000000 1.076894289 + BO305 1.000000000 10.000000000 + BO318 1.000000000 1.363526806 + BO329 1.000000000 1.533259404 + BO3312 1.000000000 0.891960649 + BO3413 1.000000000 1.500000000 + BO3516 1.000000000 1.604389076 + BO3617 1.000000000 1.889781836 + BO3837 1.000000000 1.500000000 + BO3938 1.000000000 1.500000000 + BO4039 1.000000000 10.000000000 + BO4140 1.000000000 1.500000000 + BO4237 1.000000000 1.500000000 + BO4241 1.000000000 1.500000000 + BO4437 1.000000000 10.000000000 + BO4443 1.000000000 1.500000000 + BO4542 1.000000000 10.000000000 + BO4643 1.000000000 1.500000000 + BO4645 1.000000000 1.500000000 + BO4843 1.000000000 10.000000000 + BO4847 1.000000000 10.000000000 + BO4946 1.000000000 10.000000000 + BO5047 1.000000000 1.500000000 + BO5049 1.000000000 10.000000000 + BO5247 1.000000000 1.500000000 + BO5251 1.000000000 10.000000000 + BO5350 1.000000000 1.500000000 + BO5451 1.000000000 1.500000000 + BO5453 1.000000000 10.000000000 + BO5651 1.000000000 1.500000000 + BO5655 1.000000000 1.500000000 + BO5754 1.000000000 1.500000000 + BO5855 1.000000000 10.000000000 + BO5857 1.000000000 1.500000000 + BO5955 1.000000000 1.313377495 + BO6056 1.000000000 1.265237915 + BO6157 1.000000000 1.212282189 + BO6258 1.000000000 1.308462010 + BO6338 1.000000000 10.000000000 + BO6439 1.000000000 1.075058909 + BO6540 1.000000000 1.076894289 + BO6641 1.000000000 10.000000000 + BO6744 1.000000000 1.363526806 + BO6845 1.000000000 1.533259404 + BO6948 1.000000000 0.891960649 + BO7049 1.000000000 1.500000000 + BO7152 1.000000000 1.604389076 + BO7253 1.000000000 1.889781836 + BO7473 1.000000000 1.500000000 + BO7574 1.000000000 1.500000000 + BO7675 1.000000000 10.000000000 + BO7776 1.000000000 1.500000000 + BO7873 1.000000000 1.500000000 + BO7877 1.000000000 1.500000000 + BO8073 1.000000000 10.000000000 + BO8079 1.000000000 1.500000000 + BO8178 1.000000000 10.000000000 + BO8279 1.000000000 1.500000000 + BO8281 1.000000000 1.500000000 + BO8479 1.000000000 10.000000000 + BO8483 1.000000000 10.000000000 + BO8582 1.000000000 10.000000000 + BO8683 1.000000000 1.500000000 + BO8685 1.000000000 10.000000000 + BO8883 1.000000000 1.500000000 + BO8887 1.000000000 10.000000000 + BO8986 1.000000000 1.500000000 + BO9087 1.000000000 1.500000000 + BO9089 1.000000000 10.000000000 + BO9287 1.000000000 1.500000000 + BO9291 1.000000000 1.500000000 + BO9390 1.000000000 1.500000000 + BO9491 1.000000000 10.000000000 + BO9493 1.000000000 1.500000000 + BO9591 1.000000000 1.313377495 + BO9692 1.000000000 1.265237915 + BO9793 1.000000000 1.212282189 + BO9894 1.000000000 1.308462010 + BO9974 1.000000000 10.000000000 + BO10075 1.000000000 1.075058909 + BO10176 1.000000000 1.076894289 + BO10277 1.000000000 10.000000000 + BO10380 1.000000000 1.363526806 + BO10481 1.000000000 1.533259404 + BO10584 1.000000000 0.891960649 + BO10685 1.000000000 1.500000000 + BO10788 1.000000000 1.604389076 + BO10889 1.000000000 1.889781836 +STOP + $END diff --git a/tests/symm_2.in b/tests/symm_2.in index 05ddbf5e..d5c034e8 100644 --- a/tests/symm_2.in +++ b/tests/symm_2.in @@ -1,5 +1,8 @@ +# Reference updated for fragment centers at the center of mass: the internal origin of xxii_exp_n2_*.efp +# is 14.1 bohr away from the molecule and was used as the fragment center for the cutoff and periodic +# images before (reference -2.4694268198). Energies without cutoff are unchanged. run_type etest -ref_energy -2.4694268198 +ref_energy -5.5786738865 coord points terms elec pol disp xr elec_damp screen diff --git a/tests/symm_2full.in b/tests/symm_2full.in index 06091834..4aa74a05 100644 --- a/tests/symm_2full.in +++ b/tests/symm_2full.in @@ -1,5 +1,8 @@ +# Reference updated for fragment centers at the center of mass: the internal origin of xxii_exp_n2_*.efp +# is 14.1 bohr away from the molecule and was used as the fragment center for the cutoff and periodic +# images before (reference -2.4694267624). Energies without cutoff are unchanged. run_type etest -ref_energy -2.4694267624 +ref_energy -5.5786734069 coord points terms elec pol disp xr elec_damp screen diff --git a/tests/symm_2pw.in b/tests/symm_2pw.in index 8bfab8e4..0e20c9f1 100644 --- a/tests/symm_2pw.in +++ b/tests/symm_2pw.in @@ -1,5 +1,8 @@ +# Reference updated for fragment centers at the center of mass: the internal origin of xxii_exp_n2_*.efp +# is 14.1 bohr away from the molecule and was used as the fragment center for the cutoff and periodic +# images before (reference -2.4694268198). Energies without cutoff are unchanged. run_type sp -ref_energy -2.4694268198 +ref_energy -5.5786738865 coord points terms elec pol disp xr elec_damp screen diff --git a/tests/tools/make_parse_test_fragments.py b/tests/tools/make_parse_test_fragments.py index 17d414b1..14a7d67a 100644 --- a/tests/tools/make_parse_test_fragments.py +++ b/tests/tools/make_parse_test_fragments.py @@ -13,6 +13,11 @@ formats: every x is a negative number that fills its F15.10 field and runs into the label ("CT1-495.2951596447"), and full 8-character labels run into the coordinates ("A01CXXXX-493.1287504085"). The energies must equal those with pentacene_l. +pentacene_3x.efp one fragment made of three pentacene molecules (the original one and copies at -15 and +15 bohr + along z, 108 atoms, center of mass at the origin) with GAMESS bond mid-point labels BO + renumbered for the copies, e.g. BO10074 (atoms 100 and 74). Used with 'coord atoms', where + bond mid-points are recomputed from the atom positions; the energy must equal the one with + 'coord points' (rigid placement). Exchange-repulsion data are dropped. h2o_dipquad.efp water with an additional DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section placed before the DYNAMIC POLARIZABLE POINTS section (the parser used to write these points at index n_dynamic_polarizable_pts - 1, i.e. out of bounds when no dynamic points were read @@ -161,6 +166,75 @@ def far_rec(r): open(dst, 'w').write('\n'.join(out)) +def pentacene_3x(src, dst): + head, secs = read_sections(src) + shifts = [(0.0, 0.0, 0.0), (0.0, 0.0, -15.0), (0.0, 0.0, 15.0)] + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][0]] = ' $pentacene_3x' + keep = ('COORDINATES', 'MONOPOLES', 'DIPOLES', 'QUADRUPOLES', 'OCTUPOLES', 'POLARIZABLE POINTS', + 'DYNAMIC POLARIZABLE POINTS', 'SCREEN2') + coords = records([l for l in next(b for t, b in secs if t.strip().startswith('COORDINATES')) + if l.strip() and l.strip() != 'STOP']) + atoms = [[float(v) for v in r[0].split()[1:4]] for r in coords if r[0].startswith('A')] + natom = len(atoms) + # bond mid-point label -> (i, j), found from the coordinates + pair = {} + for r in coords: + p = r[0].split() + if not p[0].startswith('BO'): + continue + xyz = [float(v) for v in p[1:4]] + for i in range(natom): + for j in range(i): + mid = [(a + b) / 2 for a, b in zip(atoms[i], atoms[j])] + if max(abs(a - b) for a, b in zip(mid, xyz)) < 1e-6: + pair[p[0]] = (i + 1, j + 1) + + def rename(lab, c): + if c == 0: + return lab + m = re.match(r'A(\d+)(\D.*)?$', lab) + if m: + return 'A%02d%s' % (int(m.group(1)) + c * natom, m.group(2) or '') + if lab in pair: + i, j = pair[lab] + return 'BO%d%d' % (i + c * natom, j + c * natom) + return lab + for t, body in secs: + name = t.strip() + if not name.startswith(keep): + continue + rows = [l for l in body if l.strip() and l.strip() != 'STOP'] + if name.startswith(('POLARIZABLE POINTS', 'DYNAMIC POLARIZABLE POINTS')): + dyn = name.startswith('DYNAMIC') + pts = parse_pts(body) + copies = [[(shift_xyz(x, d), t_, w) for x, t_, w in pts] for d in shifts] + if dyn: + n = len(pts) // 12 + merged = [] + for f in range(12): + for c in copies: + merged += c[f * n:(f + 1) * n] + else: + merged = [p for c in copies for p in c] + out += [t] + write_pts(merged, dyn) + ['STOP'] + continue + recs = records(rows) + + def copy_rec(r, c): + p = r[0].split() + if name.startswith('COORDINATES'): + xyz = shift_xyz([float(v) for v in p[1:4]], shifts[c]) + return [coord_line(rename(p[0], c), xyz, '%12.7f%5.1f' % (float(p[4]), float(p[5])))] + return [r[0].replace(p[0], rename(p[0], c), 1)] + r[1:] + is_atom = lambda r: r[0].strip().startswith('A') + order = ([copy_rec(r, c) for c in range(3) for r in recs if is_atom(r)] + + [copy_rec(r, c) for c in range(3) for r in recs if not is_atom(r)]) + out += [t] + [l for r in order for l in r] + ['STOP'] + out += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + def pentacene_shift(src, dst): head, secs = read_sections(src) d = (-500.0, 0.0, 0.0) @@ -225,6 +299,7 @@ def main(): here = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) pentacene_2x(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_2x.efp')) pentacene_shift(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_shift.efp')) + pentacene_3x(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_3x.efp')) h2o_dipquad(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_dipquad.efp')) From 4c49d8ae9ab8e7c25a590d9468b486e912f11f51 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 10:57:15 -0400 Subject: [PATCH 03/19] Speed up parsing of large fragments (hash index of point labels) The MONOPOLES, DIPOLES, QUADRUPOLES, OCTUPOLES and SCREEN sections give one line per multipole point, and every line searched all points for its label: quadratic in the number of points. SCREEN3 lines did not even stop at the match. COORDINATES grew its arrays by one element per point. - find_multipole_pt(): open-addressing hash index label -> first point with that label (same result as the linear search, including duplicated labels), built once per fragment and freed after parsing. - parse_coordinates(): geometric growth of the atom and point arrays. A 493,567-point MM superfragment (point charges of a protein environment) plus a water molecule: 1519 s -> 2.0 s for the whole efpmd run, identical energy. Test parse_labels_4a/b: multipole and screening sections listed in reverse order relative to COORDINATES (h2o_shuffled.efp) must reproduce h2o_l. Co-Authored-By: Claude Opus 5.5 --- src/parse.c | 244 +++-- src/private.h | 4 + tests/CMakeLists.txt | 4 +- tests/h2o_shuffled.efp | 1272 ++++++++++++++++++++++ tests/parse_labels_4a.in | 21 + tests/parse_labels_4b.in | 21 + tests/tools/make_parse_test_fragments.py | 21 + 7 files changed, 1518 insertions(+), 69 deletions(-) create mode 100644 tests/h2o_shuffled.efp create mode 100644 tests/parse_labels_4a.in create mode 100644 tests/parse_labels_4b.in diff --git a/src/parse.c b/src/parse.c index 909a189a..036a4159 100644 --- a/src/parse.c +++ b/src/parse.c @@ -29,6 +29,7 @@ #include #include #include +#include #include "stream.h" #include "private.h" @@ -185,9 +186,118 @@ tok_double(struct stream *stream, double *val) return efp_stream_parse_double(stream, val); } +/* FNV-1a hash of a label */ +static size_t +label_hash(const char *label) +{ + uint64_t h = 14695981039346656037ULL; + + for (const unsigned char *c = (const unsigned char *)label; *c; c++) { + h ^= *c; + h *= 1099511628211ULL; + } + return (size_t)h; +} + +static void +free_label_index(struct frag *frag) +{ + free(frag->label_index); + frag->label_index = NULL; + frag->label_index_size = 0; + frag->label_index_n_pts = 0; +} + +/* open-addressing hash index label -> first multipole point with this label */ +static int +build_label_index(struct frag *frag) +{ + size_t size = 16; + + while (size < 2 * frag->n_multipole_pts) + size *= 2; + + free_label_index(frag); + frag->label_index = (size_t *)calloc(size, sizeof(size_t)); + if (frag->label_index == NULL) + return 0; + frag->label_index_size = size; + frag->label_index_n_pts = frag->n_multipole_pts; + + for (size_t i = 0; i < frag->n_multipole_pts; i++) { + const char *label = frag->multipole_pts[i].label; + size_t k = label_hash(label) & (size - 1); + + /* slots hold point index + 1, 0 is empty; keep the first point of + * duplicated labels, as the linear search did */ + while (frag->label_index[k] != 0 && + strcmp(frag->multipole_pts[frag->label_index[k] - 1].label, label)) + k = (k + 1) & (size - 1); + if (frag->label_index[k] == 0) + frag->label_index[k] = i + 1; + } + return 1; +} + +/* + * Index of the first multipole point with the given label, -1 if there is none. + * The multipole sections give one line per point; a linear search for every + * line was quadratic in the number of points (hours for MM fragments with + * 10^5 - 10^6 point charges). + */ +static long +find_multipole_pt(struct frag *frag, const char *label) +{ + if (frag->label_index == NULL || + frag->label_index_n_pts != frag->n_multipole_pts) + if (!build_label_index(frag)) { + /* out of memory: fall back to the linear search */ + for (size_t j = 0; j < frag->n_multipole_pts; j++) + if (!strcmp(label, frag->multipole_pts[j].label)) + return (long)j; + return -1; + } + + size_t size = frag->label_index_size; + size_t k = label_hash(label) & (size - 1); + + while (frag->label_index[k] != 0) { + size_t j = frag->label_index[k] - 1; + + if (!strcmp(frag->multipole_pts[j].label, label)) + return (long)j; + k = (k + 1) & (size - 1); + } + return -1; +} + +/* grow an array geometrically (one realloc per point was quadratic for large fragments) */ +static int +reserve(void **ptr, size_t *capacity, size_t n, size_t elem_size) +{ + if (n <= *capacity) + return 1; + + size_t cap = *capacity ? 2 * *capacity : 64; + + while (cap < n) + cap *= 2; + + void *p = realloc(*ptr, cap * elem_size); + + if (p == NULL) + return 0; + *ptr = p; + *capacity = cap; + return 1; +} + static enum efp_result parse_coordinates(struct frag *frag, struct stream *stream) { + size_t atoms_capacity = frag->n_atoms; + size_t pts_capacity = frag->n_multipole_pts; + efp_stream_next_line(stream); while (!efp_stream_eof(stream)) { @@ -197,6 +307,17 @@ parse_coordinates(struct frag *frag, struct stream *stream) return EFP_RESULT_SYNTAX_ERROR; } + /* release the unused capacity */ + struct efp_atom *atoms = (struct efp_atom *)realloc(frag->atoms, + frag->n_atoms * sizeof(struct efp_atom)); + struct multipole_pt *pts = (struct multipole_pt *)realloc( + frag->multipole_pts, + frag->n_multipole_pts * sizeof(struct multipole_pt)); + if (atoms) + frag->atoms = atoms; + if (pts) + frag->multipole_pts = pts; + return EFP_RESULT_SUCCESS; } @@ -212,20 +333,17 @@ parse_coordinates(struct frag *frag, struct stream *stream) } if (!eq(atom.mass, 0.0)) { - frag->n_atoms++; - frag->atoms = (struct efp_atom *)realloc(frag->atoms, - frag->n_atoms * sizeof(struct efp_atom)); - if (frag->atoms == NULL) + if (!reserve((void **)&frag->atoms, &atoms_capacity, + frag->n_atoms + 1, sizeof(struct efp_atom))) return EFP_RESULT_NO_MEMORY; + frag->n_atoms++; frag->atoms[frag->n_atoms - 1] = atom; } - frag->n_multipole_pts++; - frag->multipole_pts = (struct multipole_pt *)realloc( - frag->multipole_pts, - frag->n_multipole_pts * sizeof(struct multipole_pt)); - if (frag->multipole_pts == NULL) + if (!reserve((void **)&frag->multipole_pts, &pts_capacity, + frag->n_multipole_pts + 1, sizeof(struct multipole_pt))) return EFP_RESULT_NO_MEMORY; + frag->n_multipole_pts++; struct multipole_pt *last_pt = frag->multipole_pts + frag->n_multipole_pts - 1; @@ -273,17 +391,15 @@ parse_monopoles(struct frag *frag, struct stream *stream) efp_log("parse_monopoles() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } - for (size_t j = 0; j < frag->n_multipole_pts; j++) { - if (!strcmp(tmp_pt.label, frag->multipole_pts[j].label)) { - // found a match - frag->multipole_pts[j].monopole = tmp_pt.monopole; - frag->multipole_pts[j].if_mon = true; - // LVS: use znuc from monopole section now! - frag->multipole_pts[j].znuc = tmp_pt.znuc; - frag->multipole_pts[j].if_znuc = true; - counter++; - break; - } + long j = find_multipole_pt(frag, tmp_pt.label); + if (j >= 0) { + // found a match + frag->multipole_pts[j].monopole = tmp_pt.monopole; + frag->multipole_pts[j].if_mon = true; + // LVS: use znuc from monopole section now! + frag->multipole_pts[j].znuc = tmp_pt.znuc; + frag->multipole_pts[j].if_znuc = true; + counter++; } efp_stream_next_line(stream); } @@ -327,16 +443,14 @@ parse_dipoles(struct frag *frag, struct stream *stream) efp_log("parse_dipoles() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } - for (size_t j = 0; j < frag->n_multipole_pts; j++) { - if (!strcmp(tmp_pt.label, frag->multipole_pts[j].label)) { - // found a match - frag->multipole_pts[j].dipole.x = tmp_pt.dipole.x; - frag->multipole_pts[j].dipole.y = tmp_pt.dipole.y; - frag->multipole_pts[j].dipole.z = tmp_pt.dipole.z; - frag->multipole_pts[j].if_dip = true; - counter++; - break; - } + long j = find_multipole_pt(frag, tmp_pt.label); + if (j >= 0) { + // found a match + frag->multipole_pts[j].dipole.x = tmp_pt.dipole.x; + frag->multipole_pts[j].dipole.y = tmp_pt.dipole.y; + frag->multipole_pts[j].dipole.z = tmp_pt.dipole.z; + frag->multipole_pts[j].if_dip = true; + counter++; } efp_stream_next_line(stream); } @@ -395,16 +509,14 @@ parse_quadrupoles(struct frag *frag, struct stream *stream) efp_log("parse_quadrupoles() failure for fragment %s", frag->name); return EFP_RESULT_SYNTAX_ERROR; } - for (size_t j = 0; j < frag->n_multipole_pts; j++) { - if (!strcmp(tmp_pt.label, frag->multipole_pts[j].label)) { - // found a match - for (int q=0; q<6; q++) { - frag->multipole_pts[j].quadrupole[q] = tmp_pt.quadrupole[q]; - } - frag->multipole_pts[j].if_quad = true; - counter++; - break; + long j = find_multipole_pt(frag, tmp_pt.label); + if (j >= 0) { + // found a match + for (int q=0; q<6; q++) { + frag->multipole_pts[j].quadrupole[q] = tmp_pt.quadrupole[q]; } + frag->multipole_pts[j].if_quad = true; + counter++; } efp_stream_next_line(stream); } @@ -470,16 +582,14 @@ parse_octupoles(struct frag *frag, struct stream *stream) return EFP_RESULT_SYNTAX_ERROR; } - for (size_t j = 0; j < frag->n_multipole_pts; j++) { - if (!strcmp(tmp_pt.label, frag->multipole_pts[j].label)) { - // found a match - for (int q=0; q<10; q++) { - frag->multipole_pts[j].octupole[q] = tmp_pt.octupole[q]; - } - frag->multipole_pts[j].if_oct = true; - counter++; - break; + long j = find_multipole_pt(frag, tmp_pt.label); + if (j >= 0) { + // found a match + for (int q=0; q<10; q++) { + frag->multipole_pts[j].octupole[q] = tmp_pt.octupole[q]; } + frag->multipole_pts[j].if_oct = true; + counter++; } efp_stream_next_line(stream); } @@ -1284,26 +1394,22 @@ parse_screen(struct frag *frag, struct stream *stream) return EFP_RESULT_SYNTAX_ERROR; } - for (size_t j = 0; j < frag->n_multipole_pts; j++) { - if (!strcmp(tmp_pt.label, frag->multipole_pts[j].label)) { - // found a match - if (screen_type == 2) { - frag->multipole_pts[j].screen2 = tmp_screen; - frag->multipole_pts[j].if_scr2 = true; - //printf(" SCREEN2 param %lf \n", frag->multipole_pts[j].screen2); - } - if (screen_type == 0) { - frag->multipole_pts[j].screen0 = tmp_screen; - frag->multipole_pts[j].if_scr0 = true; - //printf(" SCREEN0 param %lf \n", frag->multipole_pts[j].screen0); - } - if (screen_type == 3) { - // do nothing with screen3 - continue; - } - counter++; - break; + long j = find_multipole_pt(frag, tmp_pt.label); + if (j >= 0) { + // found a match + if (screen_type == 2) { + frag->multipole_pts[j].screen2 = tmp_screen; + frag->multipole_pts[j].if_scr2 = true; + //printf(" SCREEN2 param %lf \n", frag->multipole_pts[j].screen2); } + if (screen_type == 0) { + frag->multipole_pts[j].screen0 = tmp_screen; + frag->multipole_pts[j].if_scr0 = true; + //printf(" SCREEN0 param %lf \n", frag->multipole_pts[j].screen0); + } + // nothing to do with screen3 + if (screen_type != 3) + counter++; } efp_stream_next_line(stream); } @@ -1818,7 +1924,9 @@ parse_file(struct efp *efp, struct stream *stream) efp_stream_next_line(stream); efp_stream_next_line(stream); - if ((res = parse_fragment(frag, stream))) + res = parse_fragment(frag, stream); + free_label_index(frag); + if (res) return res; center_fragment(frag); diff --git a/src/private.h b/src/private.h index f7e87a12..a59eed9a 100644 --- a/src/private.h +++ b/src/private.h @@ -202,6 +202,10 @@ struct frag { bool if_mm_frag; /* if the axes of the fragment frame are its principal axes of inertia */ bool principal_axes; + /* hash index of multipole point labels, used only while parsing */ + size_t *label_index; + size_t label_index_size; + size_t label_index_n_pts; }; /* structure derived from struct frag for describing ligand */ diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index b9fe24ca..e110f64a 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -46,7 +46,7 @@ endmacro() # user fragments of the parser regression tests (generated by tools/make_parse_test_fragments.py); # the tests run in this directory and find them through the default userlib_path -foreach(_efp pentacene_2x pentacene_3x pentacene_shift h2o_dipquad) +foreach(_efp pentacene_2x pentacene_3x pentacene_shift h2o_dipquad h2o_shuffled) configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${_efp}.efp ${CMAKE_CURRENT_BINARY_DIR}/${_efp}.efp COPYONLY) endforeach() @@ -96,6 +96,8 @@ foreach(test_name parse_labels_2b parse_labels_3a parse_labels_3b + parse_labels_4a + parse_labels_4b pbc_1 pbc_2 pol_1a diff --git a/tests/h2o_shuffled.efp b/tests/h2o_shuffled.efp new file mode 100644 index 00000000..f6d98505 --- /dev/null +++ b/tests/h2o_shuffled.efp @@ -0,0 +1,1272 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + FRAGNAMEEFP GENERATED AT Tue Mar 27 16:14:27 2012 + $h2o_shuffled +EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=6-311++G(3df,2p) + COORDINATES (BOHR) +A01O1 0.0000000000 0.1191094785 0.0000000000 15.9949100 8.0 +A02H2 -1.4223059670 -0.9451766865 0.0000000000 1.0078250 1.0 +A03H3 1.4223059670 -0.9451766865 0.0000000000 1.0078250 1.0 +BO21 -0.7111529835 -0.4130336040 0.0000000000 0.0000000 0.0 +BO31 0.7111529835 -0.4130336040 0.0000000000 0.0000000 0.0 + STOP + MONOPOLES +BO31 -0.4400972335 0.00000 +BO21 -0.4400972335 0.00000 +A03H3 -0.3512187169 1.00000 +A02H2 -0.3512187169 1.00000 +A01O1 -8.4173680991 8.00000 + STOP + DIPOLES +BO31 -0.2657818726 0.2358863756 0.0000000000 +BO21 0.2657818726 0.2358863756 0.0000000000 +A03H3 0.0027268078 -0.0014022974 0.0000000000 +A02H2 -0.0027268078 -0.0014022974 0.0000000000 +A01O1 0.0000000000 -0.4127062480 0.0000000000 + STOP + QUADRUPOLES +BO31 -0.1924885465 -0.1846098691 -0.1848031216 0.0092326484 > + 0.0000000000 0.0000000000 +BO21 -0.1924885465 -0.1846098691 -0.1848031216 -0.0092326484 > + 0.0000000000 0.0000000000 +A03H3 -0.1692608571 -0.1690206886 -0.1691689065 -0.0000353147 > + 0.0000000000 0.0000000000 +A02H2 -0.1692608571 -0.1690206886 -0.1691689065 0.0000353147 > + 0.0000000000 0.0000000000 +A01O1 -3.7495006512 -4.1291495807 -4.6378678881 0.0000000000 > + 0.0000000000 0.0000000000 + STOP + OCTUPOLES +BO31 -0.6405629452 0.5638506515 0.0000000000 0.2088443825 > + 0.0000000000 -0.2236371522 0.0000000000 -0.2011226630 > + 0.1831196699 0.0000000000 +BO21 0.6405629452 0.5638506515 0.0000000000 0.2088443825 > + 0.0000000000 0.2236371522 0.0000000000 0.2011226630 > + 0.1831196699 0.0000000000 +A03H3 0.0011623499 -0.0005685770 0.0000000000 -0.0001715688 > + 0.0000000000 0.0003501195 0.0000000000 0.0003998870 > + -0.0002082332 0.0000000000 +A02H2 -0.0011623499 -0.0005685770 0.0000000000 -0.0001715688 > + 0.0000000000 -0.0003501195 0.0000000000 -0.0003998870 > + -0.0002082332 0.0000000000 +A01O1 0.0000000000 -1.0017712994 0.0000000000 -0.3012532793 > + 0.0000000000 0.0000000000 0.0000000000 0.0000000000 > + -0.3304258976 0.0000000000 + STOP + POLARIZABLE POINTS +CT1 -0.7491370634 -0.4890369778 0.0000000020 + 2.6629294234 1.7670590537 0.7812922107 1.2832534969 > + -0.0000000037 -0.0000000033 1.1482095947 -0.0000000144 > + -0.0000000132 +CT2 0.7491370628 -0.4890369781 0.0000000040 + 2.6629294254 1.7670590567 0.7812922113 -1.2832535009 > + 0.0000000076 -0.0000000067 -1.1482095971 0.0000000195 > + -0.0000000177 +CT3 0.0000000011 0.3892153728 -0.4957986131 + 1.4502428775 1.8574126776 2.7113709049 0.0000000046 > + -0.0000000029 -0.9972382204 0.0000000048 -0.0000000034 > + -1.0913249895 +CT4 -0.0000000005 0.3892153799 0.4957986071 + 1.4502428978 1.8574127185 2.7113708742 -0.0000000023 > + -0.0000000009 0.9972382303 -0.0000000024 -0.0000000017 > + 1.0913250020 + STOP + DYNAMIC POLARIZABLE POINTS +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.002792I A.U. + 2.6628308299 1.7669791294 0.7812438048 1.2832888412 > + -0.0000000037 -0.0000000033 1.1481267309 -0.0000000048 > + -0.0000000043 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.6628308302 1.7669791324 0.7812438054 -1.2832888436 > + 0.0000000076 -0.0000000067 -1.1481267333 0.0000000100 > + -0.0000000088 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 1.4502961928 1.8573844595 2.7113515087 0.0000000047 > + -0.0000000026 -0.9971988742 0.0000000048 -0.0000000034 > + -1.0912918146 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 1.4502962132 1.8573845004 2.7113514703 -0.0000000023 > + -0.0000000013 0.9971988842 -0.0000000024 -0.0000000017 > + 1.0912918276 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.015107I A.U. + 2.6615305226 1.7661313020 0.7811281985 1.2823685943 > + -0.0000000037 -0.0000000033 1.1470482318 -0.0000000048 > + -0.0000000043 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.6615305229 1.7661313050 0.7811281990 -1.2823685966 > + 0.0000000076 -0.0000000067 -1.1470482342 0.0000000099 > + -0.0000000087 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 1.4497970009 1.8563505236 2.7090832596 0.0000000046 > + -0.0000000026 -0.9962755135 0.0000000048 -0.0000000034 > + -1.0896271361 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 1.4497970213 1.8563505645 2.7090832212 -0.0000000023 > + -0.0000000013 0.9962755234 -0.0000000024 -0.0000000017 > + 1.0896271491 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.039002I A.U. + 2.6539362778 1.7611880323 0.7804535156 1.2769976670 > + -0.0000000037 -0.0000000032 1.1407711978 -0.0000000048 > + -0.0000000042 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.6539362781 1.7611880353 0.7804535162 -1.2769976693 > + 0.0000000075 -0.0000000066 -1.1407712002 0.0000000098 > + -0.0000000087 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 1.4468795665 1.8503295646 2.6959157269 0.0000000046 > + -0.0000000026 -0.9909029890 0.0000000047 -0.0000000034 > + -1.0799936502 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 1.4468795867 1.8503296052 2.6959156888 -0.0000000023 > + -0.0000000013 0.9909029989 -0.0000000024 -0.0000000017 > + 1.0799936631 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.077996I A.U. + 2.6275817573 1.7441406649 0.7781169114 1.2584071663 > + -0.0000000036 -0.0000000032 1.1192712871 -0.0000000046 > + -0.0000000041 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.6275817576 1.7441406678 0.7781169120 -1.2584071686 > + 0.0000000075 -0.0000000065 -1.1192712894 0.0000000095 > + -0.0000000084 +CT 3 0.0000000011 0.3892153728 -0.4957986131 + 1.4367285195 1.8296625938 2.6512372720 0.0000000046 > + -0.0000000026 -0.9725215870 0.0000000046 -0.0000000032 > + -1.0476939757 +CT 4 -0.0000000005 0.3892153799 0.4957986071 + 1.4367285394 1.8296626336 2.6512372348 -0.0000000023 > + -0.0000000013 0.9725215968 -0.0000000023 -0.0000000016 > + 1.0476939882 +CT 1 -0.7491370634 -0.4890369778 0.0000000020 -- FOR W= 0.138651I A.U. + 2.5553079411 1.6981769397 0.7717066853 1.2078163989 > + -0.0000000035 -0.0000000031 1.0624555191 -0.0000000042 > + -0.0000000038 +CT 2 0.7491370628 -0.4890369781 0.0000000040 + 2.5553079414 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2-8.88341935E-01 0.00000000E+00-1.28842815E+01 6.17800291E-11 1.53000253E+00 +62 3 0.00000000E+00 2.91921358E-03 0.00000000E+00 1.27495590E-01 0.00000000E+00 +62 4-1.70489655E-01 0.00000000E+00 2.49547511E-01 1.78763021E-01 1.23359403E-01 +62 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82234993E-01 2.67932901E-01 +62 6 3.52118504E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.51227245E-01 +62 7 1.19527185E-01-1.24274158E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 +62 8 0.00000000E+00 6.92321010E+00-3.62456441E-11 3.17552016E+00-1.16705977E-11 +62 9 0.00000000E+00-1.11917293E-11 0.00000000E+00 3.08712434E+00 0.00000000E+00 +62 10 7.81916176E-02-9.55023383E-01-1.58783845E-01 1.16671211E-02 9.76317332E-02 +62 11 9.57984462E-02 0.00000000E+00-3.83678362E-01-2.71626825E-01 0.00000000E+00 +62 12 7.81916176E-02-9.55023383E-01-1.58783845E-01 1.16671211E-02-9.76317332E-02 +62 13 9.57984462E-02 0.00000000E+00 3.83678362E-01-2.71626825E-01 0.00000000E+00 +63 1 0.00000000E+00 0.00000000E+00-3.47516599E+00 0.00000000E+00 0.00000000E+00 +63 2 0.00000000E+00 1.29082343E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 +63 3 4.32488192E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95988605E-01 +63 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +63 5-1.97560800E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +63 6 0.00000000E+00 2.71284535E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 +63 7 0.00000000E+00 0.00000000E+00-4.37780840E-01 0.00000000E+00 0.00000000E+00 +63 8-7.01151988E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +63 9-3.20277668E+00 0.00000000E+00-3.07046928E+00 0.00000000E+00 0.00000000E+00 +63 10-1.36064542E-01 1.17645447E+00 1.71227509E-01 5.83862358E-02-1.91092750E-01 +63 11-1.20719139E-01 0.00000000E+00 4.52501045E-01 3.40706447E-01 0.00000000E+00 +63 12 1.36064542E-01-1.17645447E+00-1.71227509E-01-5.83862358E-02-1.91092750E-01 +63 13 1.20719139E-01 0.00000000E+00 4.52501045E-01-3.40706447E-01 0.00000000E+00 +64 1 8.02830336E-01-3.68410206E+00 0.00000000E+00 2.62498199E-01 0.00000000E+00 +64 2 1.66872030E+01 0.00000000E+00-1.01178912E+00 0.00000000E+00 6.58022696E+00 +64 3 0.00000000E+00-2.29112527E-01 0.00000000E+00 9.57979938E-01 0.00000000E+00 +64 4-1.13833113E-01 0.00000000E+00-3.32301024E+00-3.38643246E+00-3.46332398E+00 +64 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.59171353E+00-6.48358789E+00 +64 6-6.34919849E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.69036039E+00 +64 7-1.74117990E+00-1.83618311E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +64 8 0.00000000E+00 5.49998385E-01 0.00000000E+00 3.85810154E-01 0.00000000E+00 +64 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.16932713E-01 0.00000000E+00 +64 10 9.88396599E-02-3.61370415E-01-2.35874437E-01-8.39153247E-02 1.52734157E-01 +64 11 1.21961668E-01 0.00000000E+00-2.19933915E-01-1.58336639E-01 0.00000000E+00 +64 12 9.88396599E-02-3.61370415E-01-2.35874437E-01-8.39153247E-02-1.52734157E-01 +64 13 1.21961668E-01 0.00000000E+00 2.19933915E-01-1.58336639E-01 0.00000000E+00 +65 1 2.20892250E+00-1.61336276E+00 0.00000000E+00-3.59328398E-03 0.00000000E+00 +65 2-5.26277858E+00 0.00000000E+00 1.60758821E-02 0.00000000E+00-2.65914498E-01 +65 3 0.00000000E+00 2.17238600E-02 0.00000000E+00-4.13629994E-02 0.00000000E+00 +65 4 1.62143078E-03 0.00000000E+00 1.19772252E+00 1.19891189E+00 1.20055066E+00 +65 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.56157120E+00 1.55818379E+00 +65 6 1.55339634E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.58875409E-02 +65 7 7.76201046E-02 8.51746816E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 +65 8 0.00000000E+00-8.20709688E-03 0.00000000E+00-1.00323090E-02 0.00000000E+00 +65 9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.43995758E-03 0.00000000E+00 +65 10-8.13573905E-03 3.26887136E-02 2.35200572E-03 5.32988393E-03-5.39665247E-03 +65 11-4.30579792E-03 0.00000000E+00 1.26629153E-02 7.88446024E-03 0.00000000E+00 +65 12-8.13573905E-03 3.26887136E-02 2.35200572E-03 5.32988393E-03 5.39665247E-03 +65 13-4.30579792E-03 0.00000000E+00-1.26629153E-02 7.88446024E-03 0.00000000E+00 + CANONFOK + -20.5617458625 -1.3616019881 -0.7318138944 -0.5849984055 > + -0.5112380373 0.0432554964 0.0717547303 0.2345793808 > + 0.2454943112 0.2455797573 0.2635407974 0.3021661939 > + 0.3097472857 0.6863465193 0.7114696427 0.8003689475 > + 0.8165373144 0.8749390523 1.0511254087 1.0615426340 > + 1.0778733536 1.1915950433 1.2241343223 1.2669419338 > + 1.3295289533 1.3583064629 1.3802104417 1.5421837637 > + 1.8323327538 1.8854097375 2.7903389878 2.9104985875 > + 3.1389643487 3.3867546667 3.4133437052 3.5152920438 > + 3.7438217719 3.8044785244 4.0173772245 4.3366580836 > + 4.4359912089 4.6571041385 5.0907212219 5.1814450301 > + 5.2156256286 5.4412068194 5.5152166347 5.6524675546 > + 5.7047667165 5.9551368249 6.0948217887 6.2373672777 > + 7.3039036079 7.4231589163 7.9774361290 15.0274792188 > + 15.0582409825 15.1002803194 15.4743099268 15.8478809567 > + 17.2180503404 17.3694129799 17.5068818824 19.3589157111 > + 62.9269162019 + STOP +SCREEN2 (FROM VDWSCL= 0.700) + BO31 1.000000000 3.216505597 + BO21 1.000000000 3.225057762 + A03H3 1.000000000 2.344880701 + A02H2 1.000000000 2.343164888 + A01O1 1.000000000 1.995300393 +STOP +SCREEN (FROM VDWSCL= 0.700) + BO31 1.000000000 10.000000000 + BO21 1.000000000 10.000000000 + A03H3 1.000000000 0.893183174 + A02H2 1.000000000 0.893183530 + A01O1 1.000000000 1.020021626 +STOP + $END diff --git a/tests/parse_labels_4a.in b/tests/parse_labels_4a.in new file mode 100644 index 00000000..04a23873 --- /dev/null +++ b/tests/parse_labels_4a.in @@ -0,0 +1,21 @@ +# Parser regression test: multipole and screening sections listed in another order than COORDINATES +# (h2o_shuffled.efp; tests/tools/make_parse_test_fragments.py); points are matched by label. The +# energy must equal the one with h2o_l (parse_labels_4a = parse_labels_3a). +run_type gtest +ref_energy 0.0071752936 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment h2o_l + 0.000000 0.063030 0.000000 + -0.752652 -0.500166 0.000000 + 0.752652 -0.500166 0.000000 + +fragment nh3_l + 0.300000 0.400000 2.936823 + -0.166791 -0.408506 3.292603 + -0.166791 1.208506 3.292603 diff --git a/tests/parse_labels_4b.in b/tests/parse_labels_4b.in new file mode 100644 index 00000000..de0324b4 --- /dev/null +++ b/tests/parse_labels_4b.in @@ -0,0 +1,21 @@ +# Parser regression test: multipole and screening sections listed in another order than COORDINATES +# (h2o_shuffled.efp; tests/tools/make_parse_test_fragments.py); points are matched by label. The +# energy must equal the one with h2o_l (parse_labels_4a = parse_labels_3a). +run_type gtest +ref_energy 0.0071752936 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp overlap +fraglib_path ../fraglib + +fragment h2o_shuffled + 0.000000 0.063030 0.000000 + -0.752652 -0.500166 0.000000 + 0.752652 -0.500166 0.000000 + +fragment nh3_l + 0.300000 0.400000 2.936823 + -0.166791 -0.408506 3.292603 + -0.166791 1.208506 3.292603 diff --git a/tests/tools/make_parse_test_fragments.py b/tests/tools/make_parse_test_fragments.py index 14a7d67a..438de33b 100644 --- a/tests/tools/make_parse_test_fragments.py +++ b/tests/tools/make_parse_test_fragments.py @@ -18,6 +18,10 @@ renumbered for the copies, e.g. BO10074 (atoms 100 and 74). Used with 'coord atoms', where bond mid-points are recomputed from the atom positions; the energy must equal the one with 'coord points' (rigid placement). Exchange-repulsion data are dropped. +h2o_shuffled.efp water with the points of the MONOPOLES, DIPOLES, QUADRUPOLES, OCTUPOLES and SCREEN sections + listed in reverse order: the parser matches them to the COORDINATES points by label (through + a hash index since the linear search was too slow for large fragments). The energy must + equal the one with h2o_l. h2o_dipquad.efp water with an additional DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section placed before the DYNAMIC POLARIZABLE POINTS section (the parser used to write these points at index n_dynamic_polarizable_pts - 1, i.e. out of bounds when no dynamic points were read @@ -273,6 +277,22 @@ def lab8(lab): open(dst, 'w').write('\n'.join(out)) +def h2o_shuffled(src, dst): + head, secs = read_sections(src) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][0]] = ' $h2o_shuffled' + for t, body in secs: + name = t.strip() + if name.startswith(('MONOPOLES', 'DIPOLES', 'QUADRUPOLES', 'OCTUPOLES', 'SCREEN')): + rows = [l for l in body if l.strip() and l.strip() != 'STOP'] + stop = [l for l in body if l.strip() == 'STOP'] + out += [t] + [l for r in reversed(records(rows)) for l in r] + stop + else: + out += [t] + body + out += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + def h2o_dipquad(src, dst): head, secs = read_sections(src) out = head[:] @@ -301,6 +321,7 @@ def main(): pentacene_shift(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_shift.efp')) pentacene_3x(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_3x.efp')) h2o_dipquad(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_dipquad.efp')) + h2o_shuffled(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_shuffled.efp')) if __name__ == '__main__': From 22f95d483eb657ca527d1451960e91e569c35ff5 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 10:57:15 -0400 Subject: [PATCH 04/19] Accumulate the stress tensor only when gradients are computed efp_add_stress() adds to one shared tensor with nine omp atomic updates per fragment pair. The stress tensor can only be read with gradients (efp_get_stress_tensor), but it was accumulated in every calculation; in a 151,550-fragment single point most of the electrostatics time was spent in these contended atomics. Skip it without gradients. Runs with gradients still accumulate it with atomics (a per-thread reduction would remove that contention too). Co-Authored-By: Claude Opus 5.5 --- src/disp.c | 12 ++++++++---- src/elec.c | 24 ++++++++++++++++-------- src/pol.c | 9 ++++++--- src/xr.c | 9 ++++++--- 4 files changed, 36 insertions(+), 18 deletions(-) diff --git a/src/disp.c b/src/disp.c index df1181cb..4aed2903 100644 --- a/src/disp.c +++ b/src/disp.c @@ -102,7 +102,8 @@ disp_tt(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, size_t pt_i_idx, CVEC(pt_i->x), &force, NULL); efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, NULL); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } return energy; } @@ -175,7 +176,8 @@ disp_overlap(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_add_abc(efp->grad + fr_i_idx, &torque_i); six_atomic_sub_xyz(efp->grad + fr_j_idx, &force); six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } return energy; } @@ -218,7 +220,8 @@ disp_off(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, size_t pt_i_idx, CVEC(pt_i->x), &force, NULL); efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, NULL); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } return energy; } @@ -309,7 +312,8 @@ efp_frag_frag_disp(struct efp *efp, size_t frag_i, size_t frag_j, six_atomic_add_xyz(efp->grad + frag_i, &force); six_atomic_sub_xyz(efp->grad + frag_j, &force); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); return energy * swf.swf; } } diff --git a/src/elec.c b/src/elec.c index ce32bc9c..41c145c3 100644 --- a/src/elec.c +++ b/src/elec.c @@ -328,7 +328,8 @@ ch_ch_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_i, swf->swf); vec_scale(&torque_j, swf->swf); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -461,7 +462,8 @@ ch_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_i, swf->swf); vec_scale(&torque_j, swf->swf); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -635,7 +637,8 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_i, swf->swf); vec_scale(&torque_j, swf->swf); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -735,7 +738,8 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) swf.dswf.z * energy }; - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -1134,7 +1138,8 @@ qq_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, &force, &vec_zero); efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &vec_zero); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); // adding forces to atoms as well - clean this place later vec_t force2 = { @@ -1270,7 +1275,8 @@ lj_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, &force, &vec_zero); efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &vec_zero); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } double energy_thresh = 0.1; if (efp->opts.print > 0) { @@ -1311,7 +1317,8 @@ efp_frag_frag_qq(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) swf.dswf.z * energy }; - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -1367,7 +1374,8 @@ efp_frag_frag_lj(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) six_atomic_add_xyz(efp->grad + fr_i_idx, &force); six_atomic_sub_xyz(efp->grad + fr_j_idx, &force); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); } return energy * swf.swf; } diff --git a/src/pol.c b/src/pol.c index 644a7455..0c950e9f 100644 --- a/src/pol.c +++ b/src/pol.c @@ -1274,7 +1274,8 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) vec_scale(&add_i, swf.swf); vec_scale(&add_j, swf.swf); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); // normal case if (not_torch_elpot) { @@ -1334,7 +1335,8 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) vec_scale(&add_i, swf.swf); vec_scale(&add_j, swf.swf); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); // normal case if (not_torch_elpot) { @@ -1353,7 +1355,8 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) force.z = swf.dswf.z * energy; six_atomic_add_xyz(efp->grad + frag_idx, &force); six_atomic_sub_xyz(efp->grad + j, &force); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); } /* induced dipole - ab initio nuclei */ diff --git a/src/xr.c b/src/xr.c index b5c1ebe3..58078cd0 100644 --- a/src/xr.c +++ b/src/xr.c @@ -101,7 +101,8 @@ charge_penetration_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_add_abc(efp->grad + fr_i_idx, &torque_i); six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } static void @@ -420,7 +421,8 @@ lmo_lmo_xr_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_add_abc(efp->grad + fr_i_idx, &torque_i); six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); - efp_add_stress(&swf->dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf->dr, &force, &efp->stress); } static double @@ -656,7 +658,8 @@ efp_frag_frag_xr(struct efp *efp, size_t frag_i, size_t frag_j, double *lmo_s, six_atomic_add_xyz(efp->grad + frag_i, &force); six_atomic_sub_xyz(efp->grad + frag_j, &force); - efp_add_stress(&swf.dr, &force, &efp->stress); + if (efp->do_gradient) /* the stress tensor is available only with gradients */ + efp_add_stress(&swf.dr, &force, &efp->stress); free(s); free(ds); From 252ad5330cbda1f41707dffd9d618d692fd2ec47 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 11:42:22 -0400 Subject: [PATCH 05/19] Sparse skipped pairs, neighbor lists for cutoffs, per-thread stress For large systems the fragment pair bookkeeping dominated: the skip-list was a dense n_frag x n_frag byte array (23 GB for 151,550 fragments), and every pair loop (two-body terms, static and induced fields of every polarization iteration) tested all n_frag^2 pairs against it and against the cutoff. Skipped pairs (src/pairs.c): a default rule plus a hash map of the pairs set with efp_skip_fragments(). For symmetric crystals efp_set_symmlist() sets the rule "skip pairs without a symmetry-unique fragment" instead of n_frag^2 entries (same pairs as before, also replacing earlier explicit settings). efp->prepared replaces the use of the skip-list as "efp_prepare was called". Neighbor lists (src/pairs.c): with a cutoff, efp_compute() builds the list of fragments within the cutoff of every fragment with cell lists (open boundaries and orthogonal periodic boxes with at least 3 cells per direction; brute force otherwise), using the same minimum-image test as efp_skip_frag_pair(). The lists are sorted and valid only inside efp_compute(); the pair loops in compute_two_body_range() (same pair ownership as before), compute_two_body_crystal() and pol.c iterate over them and keep their own checks. Outside efp_compute() (e.g. efp_get_electric_field from QM codes) they loop over all fragments as before. Stress tensor: every thread accumulates its own padded copy during efp_compute(), summed before the MPI reduction, instead of nine omp atomic updates of one shared tensor per pair. This matters because efp_compute() currently always computes gradients (efp->do_gradient = 1). Checks: 3375 water box with 12 A cutoff (open) and 10 A cutoff (periodic 45 A cube): energies agree with the previous code to 6e-10, all 20250 gradient components to 1e-10 (printed precision); NPT pressures agree to 3e-11 relative. New tests nbr_1 (open boundaries) and nbr_2 (periodic, cell lists) with 512 water molecules and references from the previous code. Co-Authored-By: Claude Opus 5.5 --- CMakeLists.txt | 1 + src/disp.c | 8 +- src/efp.c | 119 ++++- src/elec.c | 16 +- src/pairs.c | 398 ++++++++++++++++ src/pol.c | 25 +- src/private.h | 96 +++- src/util.c | 12 +- src/util.h | 1 + src/xr.c | 6 +- tests/CMakeLists.txt | 2 + tests/nbr_1.in | 1038 +++++++++++++++++++++++++++++++++++++++++ tests/nbr_2.in | 1040 ++++++++++++++++++++++++++++++++++++++++++ 13 files changed, 2710 insertions(+), 52 deletions(-) create mode 100644 src/pairs.c create mode 100644 tests/nbr_1.in create mode 100644 tests/nbr_2.in diff --git a/CMakeLists.txt b/CMakeLists.txt index 6f12dbfc..400ef662 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -184,6 +184,7 @@ set(raw_sources_list electerms.c int.c log.c + pairs.c parse.c pol.c poldirect.c diff --git a/src/disp.c b/src/disp.c index 4aed2903..a93492c6 100644 --- a/src/disp.c +++ b/src/disp.c @@ -103,7 +103,7 @@ disp_tt(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, size_t pt_i_idx, efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, NULL); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } return energy; } @@ -177,7 +177,7 @@ disp_overlap(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_sub_xyz(efp->grad + fr_j_idx, &force); six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } return energy; } @@ -221,7 +221,7 @@ disp_off(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, size_t pt_i_idx, efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, NULL); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } return energy; } @@ -313,7 +313,7 @@ efp_frag_frag_disp(struct efp *efp, size_t frag_i, size_t frag_j, six_atomic_add_xyz(efp->grad + frag_i, &force); six_atomic_sub_xyz(efp->grad + frag_j, &force); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); return energy * swf.swf; } } diff --git a/src/efp.c b/src/efp.c index 90bc90a7..0bc797ec 100644 --- a/src/efp.c +++ b/src/efp.c @@ -539,8 +539,28 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, i < efp->n_frag / 2 ? efp->n_frag / 2 : efp->n_frag / 2 - 1; - for (size_t j = i + 1; j < i + 1 + cnt; j++) { - size_t fr_j = j % efp->n_frag; + /* the pair (i, j) is computed here if j = i + d (mod n_frag) with + * 1 <= d <= cnt; with neighbor lists only the neighbors of i are + * visited, starting after i as in the full loop */ + size_t n_part = efp->nbr_valid ? efp_n_partners(efp, i) : cnt; + size_t start = 0; + + if (efp->nbr_valid) + while (start < n_part && efp_partner(efp, i, start) <= i) + start++; + + for (size_t k = 0; k < n_part; k++) { + size_t fr_j; + + if (efp->nbr_valid) { + fr_j = efp_partner(efp, i, (start + k) % n_part); + size_t d = (fr_j + efp->n_frag - i) % efp->n_frag; + + if (d < 1 || d > cnt) + continue; + } + else + fr_j = (i + 1 + k) % efp->n_frag; double e_elec_tmp = 0.0, e_disp_tmp = 0.0, e_qq_tmp = 0.0; @@ -677,7 +697,8 @@ compute_two_body_crystal(struct efp *efp) // scaling factor that tells how many fragments like this are in the system size_t factor = nsymm_frag[k]; // printf("nsymm_frag = %zu\n",factor); - for (size_t fr_j=0; fr_jn_frag; fr_j++){ + for (size_t kp = 0; kp < efp_n_partners(efp, i); kp++){ + size_t fr_j = efp_partner(efp, i, kp); if ( fr_j != i && !efp_skip_frag_pair(efp, i, fr_j)) { struct frag *fragj = efp->frags + fr_j; @@ -1627,7 +1648,7 @@ efp_prepare(struct efp *efp) } efp->grad = (six_t *)calloc(efp->n_frag, sizeof(six_t)); - efp->skiplist = (char *)calloc(efp->n_frag * efp->n_frag, 1); + efp->prepared = true; efp->pair_energies = (struct efp_energy *)calloc(efp->n_frag, sizeof(struct efp_energy)); efp->symmlist = (size_t *)calloc(efp->n_frag, sizeof(size_t)); @@ -1705,6 +1726,8 @@ efp_get_wavefunction_dependent_energy_correction(struct efp *efp, double *energy return efp_compute_pol_correction(efp, energy); } +static enum efp_result compute(struct efp *, int); + EFP_EXPORT enum efp_result efp_compute(struct efp *efp, int do_gradient) { @@ -1712,6 +1735,46 @@ efp_compute(struct efp *efp, int do_gradient) assert(efp); + if (efp->grad == NULL) { + efp_log("call efp_prepare after all fragments are added"); + return EFP_RESULT_FATAL; + } + + /* neighbor lists for the current positions, used by the pair loops + * only during this computation */ + if ((res = efp_build_neighbors(efp))) { + efp_log("efp_build_neighbors() failure"); + return res; + } + /* per-thread stress tensors */ +#ifdef _OPENMP + size_t n_thr = (size_t)omp_get_max_threads(); +#else + size_t n_thr = 1; +#endif + if (n_thr > efp->n_stress_thr) { + struct stress_slot *thr = (struct stress_slot *)realloc( + efp->stress_thr, n_thr * sizeof(struct stress_slot)); + if (thr == NULL) + return EFP_RESULT_NO_MEMORY; + efp->stress_thr = thr; + efp->n_stress_thr = n_thr; + } + memset(efp->stress_thr, 0, efp->n_stress_thr * sizeof(struct stress_slot)); + + res = compute(efp, do_gradient); + efp->nbr_valid = false; + + return res; +} + +static enum efp_result +compute(struct efp *efp, int do_gradient) +{ + enum efp_result res; + + assert(efp); + static int efp_counter = 0; if (efp->grad == NULL) { @@ -1766,6 +1829,15 @@ efp_compute(struct efp *efp, int do_gradient) return res; } + /* sum the per-thread stress tensors */ + for (size_t t = 0; t < efp->n_stress_thr; t++) { + const mat_t *s = &efp->stress_thr[t].m; + + efp->stress.xx += s->xx; efp->stress.xy += s->xy; efp->stress.xz += s->xz; + efp->stress.yx += s->yx; efp->stress.yy += s->yy; efp->stress.yz += s->yz; + efp->stress.zx += s->zx; efp->stress.zy += s->zy; efp->stress.zz += s->zz; + } + #ifdef EFP_USE_MPI efp_allreduce(&efp->energy.electrostatic, 1); efp_allreduce(&efp->energy.dispersion, 1); @@ -2399,7 +2471,8 @@ efp_shutdown(struct efp *efp) free(efp->ptc_grad); free(efp->ai_orbital_energies); free(efp->ai_dipole_integrals); - free(efp->skiplist); + efp_free_pairs(efp); + free(efp->stress_thr); free(efp->pair_energies); free(efp->symmlist); free(efp); @@ -2457,7 +2530,7 @@ efp_add_fragment(struct efp *efp, const char *name) assert(efp); assert(name); - if (efp->skiplist) { + if (efp->prepared) { efp_log("cannot add fragments after efp_prepare"); return EFP_RESULT_FATAL; } @@ -2546,14 +2619,11 @@ EFP_EXPORT enum efp_result efp_skip_fragments(struct efp *efp, size_t i, size_t j, int value) { assert(efp); - assert(efp->skiplist); /* call efp_prepare first */ + assert(efp->prepared); /* call efp_prepare first */ assert(i < efp->n_frag); assert(j < efp->n_frag); - efp->skiplist[i * efp->n_frag + j] = value ? 1 : 0; - efp->skiplist[j * efp->n_frag + i] = value ? 1 : 0; - - return EFP_RESULT_SUCCESS; + return efp_set_pair_skip(efp, i, j, value); } EFP_EXPORT struct efp * @@ -2981,7 +3051,7 @@ efp_set_symmlist(struct efp *efp) { assert(efp); assert(efp->symmlist); - assert(efp->skiplist); + assert(efp->prepared); if (efp->opts.symmetry == 0) { @@ -3019,24 +3089,25 @@ efp_set_symmlist(struct efp *efp) // printf("symm_list %d \n", efp->symmlist[i]); } - // setup skiplist now... - for (size_t i = 0; i < efp->n_frag; i++) { - for (size_t j = 0; j < efp->n_frag; j++) { - efp_skip_fragments(efp, i, j, 1); - } + // setup skipped pairs now: all pairs are skipped except those with + // the first fragment of a symmetry class (this replaces all pairs + // set before with efp_skip_fragments) + unsigned char *uniq = (unsigned char *)realloc(efp->frag_unique, efp->n_frag); + if (uniq == NULL) { + free(unique_names); + return EFP_RESULT_NO_MEMORY; } + efp->frag_unique = uniq; + efp_clear_pair_skips(efp); n_unique = 1; - //memset(efp->skiplist,true,efp->n_frag*efp->n_frag); for (size_t i = 0; i < efp->n_frag; i++) { // this is the first occuracnce of the symmetry-unique fragment - if (efp->symmlist[i] == n_unique) { - for (size_t j = 0; j < efp->n_frag; j++) { - efp_skip_fragments(efp, i, j, 0); - } + efp->frag_unique[i] = efp->symmlist[i] == (size_t)n_unique; + if (efp->frag_unique[i]) n_unique ++; - } } + efp->skip_non_unique = true; free(unique_names); } @@ -3048,7 +3119,7 @@ efp_set_symmlist(struct efp *efp) //printf("\n skiplist \n"); for (int i = 0; i < efp->n_frag; i++){ for (int j=0; j < efp->n_frag; j++){ - printf(" %s ", efp->skiplist[i*efp->n_frag + j] ? "true" : "false"); + printf(" %s ", efp_frag_pair_skipped(efp, i, j) ? "true" : "false"); } } */ diff --git a/src/elec.c b/src/elec.c index 41c145c3..988e791f 100644 --- a/src/elec.c +++ b/src/elec.c @@ -329,7 +329,7 @@ ch_ch_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_j, swf->swf); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -463,7 +463,7 @@ ch_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_j, swf->swf); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -638,7 +638,7 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, vec_scale(&torque_j, swf->swf); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -739,7 +739,7 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) }; if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -1139,7 +1139,7 @@ qq_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &vec_zero); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); // adding forces to atoms as well - clean this place later vec_t force2 = { @@ -1276,7 +1276,7 @@ lj_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &vec_zero); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } double energy_thresh = 0.1; if (efp->opts.print > 0) { @@ -1318,7 +1318,7 @@ efp_frag_frag_qq(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) }; if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); // a check for torch special model with elpot on special fragment // gradient is not added to the special fragment in this case @@ -1375,7 +1375,7 @@ efp_frag_frag_lj(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) six_atomic_add_xyz(efp->grad + fr_i_idx, &force); six_atomic_sub_xyz(efp->grad + fr_j_idx, &force); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); } return energy * swf.swf; } diff --git a/src/pairs.c b/src/pairs.c new file mode 100644 index 00000000..52c1eaa5 --- /dev/null +++ b/src/pairs.c @@ -0,0 +1,398 @@ +/*- + * Copyright (c) 2012-2017 Ilya Kaliman + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions + * are met: + * 1. Redistributions of source code must retain the above copyright + * notice, this list of conditions and the following disclaimer. + * 2. Redistributions in binary form must reproduce the above copyright + * notice, this list of conditions and the following disclaimer in the + * documentation and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE AUTHOR AND CONTRIBUTORS ``AS IS'' AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE + * ARE DISCLAIMED. IN NO EVENT SHALL THE AUTHOR OR CONTRIBUTORS BE LIABLE + * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL + * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS + * OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) + * HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT + * LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY + * OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF + * SUCH DAMAGE. + */ + +/* + * Fragment pairs: which pairs are skipped, and which pairs are within the + * interaction cutoff. + * + * Skipped pairs used to be a dense n_frag x n_frag byte array (23 GB for + * 1.5e5 fragments), and every pair loop tested all n_frag^2 pairs against it + * and against the cutoff. Now: + * - skipped pairs are a default rule (symmetric crystals: pairs without a + * symmetry-unique fragment are skipped) plus a hash map of the pairs set + * explicitly with efp_skip_fragments(); + * - with a cutoff, efp_compute() builds neighbor lists (cell lists, O(N)) of + * the fragments within the cutoff of every fragment, and the pair loops run + * over these lists instead of all fragments. The lists use the same + * minimum-image distance test as efp_skip_frag_pair() and are sorted, so + * the loops see the same pairs in the same order as before. + */ + +#include +#include +#include + +#include "private.h" + +static uint64_t +pair_key(const struct efp *efp, size_t i, size_t j) +{ + size_t lo = i < j ? i : j, hi = i < j ? j : i; + + return (uint64_t)lo * (uint64_t)efp->n_frag + (uint64_t)hi + 1; /* 0 = empty */ +} + +static size_t +key_slot(uint64_t key, size_t size) +{ + key ^= key >> 33; + key *= 0xff51afd7ed558ccdULL; + key ^= key >> 33; + return (size_t)key & (size - 1); +} + +static int +grow_skip_set(struct efp *efp) +{ + size_t size = efp->skip_size ? 2 * efp->skip_size : 64; + uint64_t *keys = (uint64_t *)calloc(size, sizeof(uint64_t)); + unsigned char *vals = (unsigned char *)calloc(size, 1); + + if (keys == NULL || vals == NULL) { + free(keys); + free(vals); + return 0; + } + for (size_t s = 0; s < efp->skip_size; s++) { + if (efp->skip_keys[s] == 0) + continue; + size_t k = key_slot(efp->skip_keys[s], size); + + while (keys[k] != 0) + k = (k + 1) & (size - 1); + keys[k] = efp->skip_keys[s]; + vals[k] = efp->skip_vals[s]; + } + free(efp->skip_keys); + free(efp->skip_vals); + efp->skip_keys = keys; + efp->skip_vals = vals; + efp->skip_size = size; + return 1; +} + +enum efp_result +efp_set_pair_skip(struct efp *efp, size_t i, size_t j, int value) +{ + if (2 * (efp->skip_count + 1) > efp->skip_size && !grow_skip_set(efp)) + return EFP_RESULT_NO_MEMORY; + + uint64_t key = pair_key(efp, i, j); + size_t k = key_slot(key, efp->skip_size); + + while (efp->skip_keys[k] != 0 && efp->skip_keys[k] != key) + k = (k + 1) & (efp->skip_size - 1); + if (efp->skip_keys[k] == 0) { + efp->skip_keys[k] = key; + efp->skip_count++; + } + efp->skip_vals[k] = value ? 1 : 0; + return EFP_RESULT_SUCCESS; +} + +void +efp_clear_pair_skips(struct efp *efp) +{ + if (efp->skip_keys) + memset(efp->skip_keys, 0, efp->skip_size * sizeof(uint64_t)); + efp->skip_count = 0; +} + +int +efp_frag_pair_skipped(const struct efp *efp, size_t i, size_t j) +{ + if (efp->skip_count > 0) { + uint64_t key = pair_key(efp, i, j); + size_t k = key_slot(key, efp->skip_size); + + while (efp->skip_keys[k] != 0) { + if (efp->skip_keys[k] == key) + return efp->skip_vals[k]; + k = (k + 1) & (efp->skip_size - 1); + } + } + if (efp->skip_non_unique) + return !efp->frag_unique[i] && !efp->frag_unique[j]; + return 0; +} + +void +efp_free_pairs(struct efp *efp) +{ + free(efp->skip_keys); + free(efp->skip_vals); + free(efp->frag_unique); + free(efp->nbr_offset); + free(efp->nbr_list); + efp->skip_keys = NULL; + efp->skip_vals = NULL; + efp->frag_unique = NULL; + efp->nbr_offset = NULL; + efp->nbr_list = NULL; + efp->skip_size = efp->skip_count = efp->nbr_capacity = 0; + efp->nbr_valid = false; +} + +/* cell grid for the neighbor search */ +struct grid { + size_t n[3]; /* number of cells along each direction */ + double origin[3]; + double size[3]; /* cell size, >= cutoff */ + int periodic; + size_t *head; /* first fragment of every cell (n_frag = end) */ + size_t *next; /* next fragment in the same cell */ +}; + +static size_t +cell_coord(const struct grid *g, int d, double x) +{ + double c = floor((x - g->origin[d]) / g->size[d]); + long n = (long)g->n[d]; + long k = (long)c; + + if (g->periodic) + k = ((k % n) + n) % n; + else if (k < 0) + k = 0; + else if (k >= n) + k = n - 1; + return (size_t)k; +} + +/* set up the grid; returns 0 when a cell list cannot be used (brute force) */ +static int +setup_grid(const struct efp *efp, struct grid *g) +{ + double cutoff = efp->opts.swf_cutoff; + + memset(g, 0, sizeof(*g)); + + if (efp->opts.enable_pbc) { + /* orthogonal boxes only, and at least three cells per direction so + * that the 27 cells around a cell are all different */ + if (efp->box.a != 90.0 || efp->box.b != 90.0 || efp->box.c != 90.0) + return 0; + double box[3] = { efp->box.x, efp->box.y, efp->box.z }; + + for (int d = 0; d < 3; d++) { + if (!(box[d] > 0.0)) + return 0; + g->n[d] = (size_t)floor(box[d] / cutoff); + if (g->n[d] < 3) + return 0; + g->size[d] = box[d] / (double)g->n[d]; + g->origin[d] = 0.0; + } + g->periodic = 1; + return 1; + } + + double lo[3] = { INFINITY, INFINITY, INFINITY }; + double hi[3] = { -INFINITY, -INFINITY, -INFINITY }; + + for (size_t i = 0; i < efp->n_frag; i++) { + const double *x = &efp->frags[i].x; + + for (int d = 0; d < 3; d++) { + lo[d] = fmin(lo[d], x[d]); + hi[d] = fmax(hi[d], x[d]); + } + } + /* at most about 2 cells per fragment for sparse systems */ + double cell = cutoff; + + for (;;) { + double total = 1.0; + + for (int d = 0; d < 3; d++) + total *= floor((hi[d] - lo[d]) / cell) + 1.0; + if (total <= 2.0 * (double)efp->n_frag + 27.0) + break; + cell *= 1.25; + } + for (int d = 0; d < 3; d++) { + g->n[d] = (size_t)floor((hi[d] - lo[d]) / cell) + 1; + g->size[d] = cell; + g->origin[d] = lo[d]; + } + return 1; +} + +static int +fill_grid(const struct efp *efp, struct grid *g) +{ + size_t n_cells = g->n[0] * g->n[1] * g->n[2]; + + g->head = (size_t *)malloc(n_cells * sizeof(size_t)); + g->next = (size_t *)malloc(efp->n_frag * sizeof(size_t)); + if (g->head == NULL || g->next == NULL) + return 0; + for (size_t c = 0; c < n_cells; c++) + g->head[c] = efp->n_frag; + + /* insert in decreasing order, so that every cell lists its fragments in + * increasing order */ + for (size_t i = efp->n_frag; i-- > 0;) { + const double *x = &efp->frags[i].x; + size_t c = (cell_coord(g, 0, x[0]) * g->n[1] + + cell_coord(g, 1, x[1])) * g->n[2] + cell_coord(g, 2, x[2]); + + g->next[i] = g->head[c]; + g->head[c] = i; + } + return 1; +} + +static int +cmp_u32(const void *a, const void *b) +{ + uint32_t x = *(const uint32_t *)a, y = *(const uint32_t *)b; + + return (x > y) - (x < y); +} + +/* the neighbors of fragment i: into list (if not NULL); returns their number */ +static size_t +find_neighbors(const struct efp *efp, const struct grid *g, size_t i, + uint32_t *list) +{ + size_t count = 0; + + if (g == NULL) { + for (size_t j = 0; j < efp->n_frag; j++) + if (j != i && !efp_frag_pair_beyond_cutoff(efp, i, j)) { + if (list) + list[count] = (uint32_t)j; + count++; + } + return count; + } + + const double *x = &efp->frags[i].x; + long c[3]; + + for (int d = 0; d < 3; d++) + c[d] = (long)cell_coord(g, d, x[d]); + + for (long dx = -1; dx <= 1; dx++) + for (long dy = -1; dy <= 1; dy++) + for (long dz = -1; dz <= 1; dz++) { + long k[3] = { c[0] + dx, c[1] + dy, c[2] + dz }; + int out = 0; + + for (int d = 0; d < 3; d++) { + long n = (long)g->n[d]; + + if (g->periodic) + k[d] = ((k[d] % n) + n) % n; + else if (k[d] < 0 || k[d] >= n) + out = 1; + } + if (out) + continue; + + size_t cell = ((size_t)k[0] * g->n[1] + (size_t)k[1]) * g->n[2] + + (size_t)k[2]; + + for (size_t j = g->head[cell]; j < efp->n_frag; j = g->next[j]) + if (j != i && !efp_frag_pair_beyond_cutoff(efp, i, j)) { + if (list) + list[count] = (uint32_t)j; + count++; + } + } + if (list) + qsort(list, count, sizeof(uint32_t), cmp_u32); + return count; +} + +enum efp_result +efp_build_neighbors(struct efp *efp) +{ + efp->nbr_valid = false; + + if (!efp->opts.enable_cutoff || efp->n_frag < 2 || + efp->n_frag > (size_t)UINT32_MAX) + return EFP_RESULT_SUCCESS; + + struct grid grid; + struct grid *g = setup_grid(efp, &grid) ? &grid : NULL; + + if (g && !fill_grid(efp, g)) { + free(g->head); + free(g->next); + return EFP_RESULT_NO_MEMORY; + } + + size_t *offset = (size_t *)realloc(efp->nbr_offset, + (efp->n_frag + 1) * sizeof(size_t)); + if (offset == NULL) { + if (g) { + free(g->head); + free(g->next); + } + return EFP_RESULT_NO_MEMORY; + } + efp->nbr_offset = offset; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic, 64) +#endif + for (size_t i = 0; i < efp->n_frag; i++) + offset[i + 1] = find_neighbors(efp, g, i, NULL); + + offset[0] = 0; + for (size_t i = 0; i < efp->n_frag; i++) + offset[i + 1] += offset[i]; + + size_t total = offset[efp->n_frag]; + + if (total > efp->nbr_capacity) { + uint32_t *list = (uint32_t *)realloc(efp->nbr_list, + (total ? total : 1) * sizeof(uint32_t)); + if (list == NULL) { + if (g) { + free(g->head); + free(g->next); + } + return EFP_RESULT_NO_MEMORY; + } + efp->nbr_list = list; + efp->nbr_capacity = total; + } + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic, 64) +#endif + for (size_t i = 0; i < efp->n_frag; i++) + find_neighbors(efp, g, i, efp->nbr_list + offset[i]); + + if (g) { + free(g->head); + free(g->next); + } + efp->nbr_valid = true; + return EFP_RESULT_SUCCESS; +} diff --git a/src/pol.c b/src/pol.c index 0c950e9f..81fd323b 100644 --- a/src/pol.c +++ b/src/pol.c @@ -197,7 +197,9 @@ get_elec_field(const struct efp *efp, size_t frag_idx, size_t pt_idx) // ATTENTION! field due to MM atoms is not added here. Is it needed in any circumstances? - for (size_t i = 0; i < efp->n_frag; i++) { + for (size_t kp = 0; kp < efp_n_partners(efp, frag_idx); kp++) { + size_t i = efp_partner(efp, frag_idx, kp); + if (i == frag_idx ) continue; // do not use skip list if symmetry is 1 @@ -556,7 +558,9 @@ get_induced_dipole_field(struct efp *efp, size_t frag_idx, *field = vec_zero; *field_conj = vec_zero; - for (size_t j = 0; j < efp->n_frag; j++) { + for (size_t kp = 0; kp < efp_n_partners(efp, frag_idx); kp++) { + size_t j = efp_partner(efp, frag_idx, kp); + if (j == frag_idx) continue; // use skiplist only for no-symmetry systems @@ -1168,7 +1172,8 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) 0.5 * (pt_i->indip.z + pt_i->indipconj.z), }; - for (size_t j = 0; j < efp->n_frag; j++) { + for (size_t kp = 0; kp < efp_n_partners(efp, frag_idx); kp++) { + size_t j = efp_partner(efp, frag_idx, kp); /* energy without switching applied */ energy = 0.0; @@ -1275,7 +1280,7 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) vec_scale(&add_j, swf.swf); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); // normal case if (not_torch_elpot) { @@ -1336,7 +1341,7 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) vec_scale(&add_j, swf.swf); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); // normal case if (not_torch_elpot) { @@ -1356,7 +1361,7 @@ compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx) six_atomic_add_xyz(efp->grad + frag_idx, &force); six_atomic_sub_xyz(efp->grad + j, &force); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); } /* induced dipole - ab initio nuclei */ @@ -1444,7 +1449,9 @@ efp_get_electric_field(struct efp *efp, size_t frag_idx, const double *xyz, const struct frag *frag = efp->frags + frag_idx; vec_t elec_field = vec_zero; - for (size_t i = 0; i < efp->n_frag; i++) { + for (size_t kp = 0; kp < efp_n_partners(efp, frag_idx); kp++) { + size_t i = efp_partner(efp, frag_idx, kp); + if (i == frag_idx || efp_skip_frag_pair(efp, i, frag_idx)) continue; @@ -1534,7 +1541,9 @@ efp_get_elec_potential(struct efp *efp, size_t frag_idx, const double *xyz, const struct frag *frag = efp->frags + frag_idx; double elpot = 0.0; - for (size_t i = 0; i < efp->n_frag; i++) { + for (size_t kp = 0; kp < efp_n_partners(efp, frag_idx); kp++) { + size_t i = efp_partner(efp, frag_idx, kp); + if (i == frag_idx || efp_skip_frag_pair(efp, i, frag_idx)) continue; diff --git a/src/private.h b/src/private.h index a59eed9a..ef2ade8e 100644 --- a/src/private.h +++ b/src/private.h @@ -29,6 +29,11 @@ #include #include +#include + +#ifdef _OPENMP +#include +#endif #include "efp.h" #include "int.h" @@ -220,6 +225,12 @@ struct ligand { size_t n_ligand_pts; }; +/* stress tensor of one thread, padded to its own cache lines */ +struct stress_slot { + mat_t m; + double pad[7]; +}; + struct efp { /* number of fragments */ size_t n_frag; @@ -303,8 +314,31 @@ struct efp { /* EFP energy terms */ struct efp_energy energy; - /* skip-list of fragments - boolean array of nfrag^2 elements */ - char *skiplist; + /* efp_prepare() was called */ + bool prepared; + + /* skipped fragment pairs (see pairs.c): a default rule plus the pairs + * set with efp_skip_fragments() */ + bool skip_non_unique; /* symmetric crystals: skip the pairs + without a symmetry-unique fragment */ + unsigned char *frag_unique; /* n_frag flags: first fragment of its + symmetry class */ + uint64_t *skip_keys; /* hash map of explicitly set pairs */ + unsigned char *skip_vals; + size_t skip_size; + size_t skip_count; + + /* per-thread stress tensors (see efp_add_thread_stress), summed into + * stress at the end of efp_compute */ + struct stress_slot *stress_thr; + size_t n_stress_thr; + + /* neighbor lists of the fragments within the cutoff, built by + * efp_compute() and valid only during it (see pairs.c) */ + bool nbr_valid; + size_t *nbr_offset; /* n_frag + 1 offsets into nbr_list */ + uint32_t *nbr_list; + size_t nbr_capacity; /* energies of pairwise interactions with the ligand */ struct efp_energy *pair_energies; @@ -316,4 +350,62 @@ struct efp { size_t *symmlist; }; +/* fragment pairs (pairs.c) */ +enum efp_result efp_set_pair_skip(struct efp *, size_t, size_t, int); +void efp_clear_pair_skips(struct efp *); +int efp_frag_pair_skipped(const struct efp *, size_t, size_t); +enum efp_result efp_build_neighbors(struct efp *); +void efp_free_pairs(struct efp *); + +/* + * Pair loops: for (size_t k = 0; k < efp_n_partners(efp, i); k++) with + * j = efp_partner(efp, i, k) visit the neighbors of fragment i within the + * cutoff (in increasing order) while efp_compute() runs with a cutoff, and + * all fragments otherwise. The loops keep their own checks (j == i, + * efp_skip_frag_pair()). + */ +static inline size_t +efp_n_partners(const struct efp *efp, size_t i) +{ + return efp->nbr_valid ? efp->nbr_offset[i + 1] - efp->nbr_offset[i] : + efp->n_frag; +} + +static inline size_t +efp_partner(const struct efp *efp, size_t i, size_t k) +{ + return efp->nbr_valid ? (size_t)efp->nbr_list[efp->nbr_offset[i] + k] : k; +} + +/* + * Add dr x force to the stress tensor. Every thread adds to its own copy + * during efp_compute (one shared tensor with atomic updates for every pair + * serialized the threads); outside, or for threads without a copy, the + * shared tensor is updated atomically. + */ +static inline void +efp_add_thread_stress(const struct efp *efp, const vec_t *dr, const vec_t *force) +{ +#ifdef _OPENMP + size_t t = (size_t)omp_get_thread_num(); +#else + size_t t = 0; +#endif + if (t < efp->n_stress_thr) { + mat_t *s = &efp->stress_thr[t].m; + + s->xx += dr->x * force->x; + s->xy += dr->x * force->y; + s->xz += dr->x * force->z; + s->yx += dr->y * force->x; + s->yy += dr->y * force->y; + s->yz += dr->y * force->z; + s->zx += dr->z * force->x; + s->zy += dr->z * force->y; + s->zz += dr->z * force->z; + } + else + efp_add_stress(dr, force, (mat_t *)&efp->stress); +} + #endif /* LIBEFP_PRIVATE_H */ diff --git a/src/util.c b/src/util.c index d7eec956..4abe1f4d 100644 --- a/src/util.c +++ b/src/util.c @@ -32,10 +32,16 @@ int efp_skip_frag_pair(const struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) { - size_t idx = fr_i_idx * efp->n_frag + fr_j_idx; - - if (efp->skiplist[idx]) + if (efp_frag_pair_skipped(efp, fr_i_idx, fr_j_idx)) return 1; + return efp_frag_pair_beyond_cutoff(efp, fr_i_idx, fr_j_idx); +} + +/* minimum-image distance between the fragment centers is beyond the cutoff */ +int +efp_frag_pair_beyond_cutoff(const struct efp *efp, size_t fr_i_idx, + size_t fr_j_idx) +{ if (!efp->opts.enable_cutoff) return 0; diff --git a/src/util.h b/src/util.h index 0a297515..093ccdd2 100644 --- a/src/util.h +++ b/src/util.h @@ -33,6 +33,7 @@ struct efp; struct frag; int efp_skip_frag_pair(const struct efp *, size_t, size_t); +int efp_frag_pair_beyond_cutoff(const struct efp *, size_t, size_t); struct swf efp_make_swf(const struct efp *, const struct frag *, const struct frag *, int); int efp_check_rotation_matrix(const mat_t *); diff --git a/src/xr.c b/src/xr.c index 58078cd0..058e8c62 100644 --- a/src/xr.c +++ b/src/xr.c @@ -102,7 +102,7 @@ charge_penetration_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } static void @@ -422,7 +422,7 @@ lmo_lmo_xr_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, six_atomic_sub_abc(efp->grad + fr_j_idx, &torque_j); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf->dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf->dr, &force); } static double @@ -659,7 +659,7 @@ efp_frag_frag_xr(struct efp *efp, size_t frag_i, size_t frag_j, double *lmo_s, six_atomic_add_xyz(efp->grad + frag_i, &force); six_atomic_sub_xyz(efp->grad + frag_j, &force); if (efp->do_gradient) /* the stress tensor is available only with gradients */ - efp_add_stress(&swf.dr, &force, &efp->stress); + efp_add_thread_stress(efp, &swf.dr, &force); free(s); free(ds); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index e110f64a..9f3d3759 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -85,6 +85,8 @@ foreach(test_name md_1 md_2 md_3 + nbr_1 + nbr_2 opt_1 pairwise_0 pairwise_1 diff --git a/tests/nbr_1.in b/tests/nbr_1.in new file mode 100644 index 00000000..296b41dd --- /dev/null +++ b/tests/nbr_1.in @@ -0,0 +1,1038 @@ +# Regression test: neighbor lists (cell lists) of the fragments within the cutoff, open boundaries. +# 512 water molecules on a 3 A grid; the reference energy is from the code before neighbor lists, +# where every pair was tested against the cutoff. +run_type etest +ref_energy 1.1948116557 +coord xyzabc +terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +fraglib_path ../fraglib +enable_cutoff true +swf_cutoff 7.0 + +fragment h2o_l + 1.500 1.500 1.500 3.70011 3.02850 5.98852 +fragment h2o_l + 1.500 1.500 4.500 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on a 3 A grid; the reference energy is from the code before neighbor lists, +# where every pair was tested against the cutoff. +run_type etest +ref_energy 1.2809629724 +coord xyzabc +terms elec pol disp xr +elec_damp screen +disp_damp tt +pol_damp tt +fraglib_path ../fraglib +enable_cutoff true +swf_cutoff 7.0 +enable_pbc true +periodic_box 24.0 24.0 24.0 90.0 90.0 90.0 + +fragment h2o_l + 1.500 1.500 1.500 3.70011 3.02850 5.98852 +fragment h2o_l + 1.500 1.500 4.500 1.33169 1.69420 1.67642 +fragment h2o_l + 1.500 1.500 7.500 0.17398 0.43286 4.56040 +fragment h2o_l + 1.500 1.500 10.500 1.84773 2.01940 1.70492 +fragment h2o_l + 1.500 1.500 13.500 1.98431 0.24763 4.03979 +fragment h2o_l + 1.500 1.500 16.500 1.44336 0.25232 2.53346 +fragment h2o_l + 1.500 1.500 19.500 5.30995 0.06137 3.48155 +fragment h2o_l + 1.500 1.500 22.500 4.17833 1.05476 5.11994 +fragment h2o_l + 1.500 4.500 1.500 3.60474 2.85293 2.31066 +fragment h2o_l + 1.500 4.500 4.500 0.23788 1.83276 0.00002 +fragment h2o_l + 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19.500 22.500 16.500 4.91920 1.48231 0.46700 +fragment h2o_l + 19.500 22.500 19.500 3.53939 0.61322 1.97476 +fragment h2o_l + 19.500 22.500 22.500 2.01578 1.57099 4.81542 +fragment h2o_l + 22.500 1.500 1.500 5.45378 0.32759 2.46971 +fragment h2o_l + 22.500 1.500 4.500 1.43915 0.88879 2.27109 +fragment h2o_l + 22.500 1.500 7.500 1.95546 1.94519 4.92653 +fragment h2o_l + 22.500 1.500 10.500 1.91387 2.63682 3.20723 +fragment h2o_l + 22.500 1.500 13.500 5.92509 0.45933 4.20521 +fragment h2o_l + 22.500 1.500 16.500 2.51791 2.88339 3.59050 +fragment h2o_l + 22.500 1.500 19.500 0.31880 2.13979 0.92199 +fragment h2o_l + 22.500 1.500 22.500 5.00454 0.70046 4.51928 +fragment h2o_l + 22.500 4.500 1.500 6.27610 0.49913 4.92045 +fragment h2o_l + 22.500 4.500 4.500 0.07203 0.36087 5.76125 +fragment h2o_l + 22.500 4.500 7.500 4.10826 2.71407 5.20891 +fragment h2o_l + 22.500 4.500 10.500 5.70980 0.06649 6.18429 +fragment h2o_l + 22.500 4.500 13.500 1.57352 1.00376 0.09875 +fragment h2o_l + 22.500 4.500 16.500 5.25913 0.10997 6.27013 +fragment h2o_l + 22.500 4.500 19.500 6.26509 0.65138 6.12761 +fragment h2o_l + 22.500 4.500 22.500 1.51409 1.05532 3.68374 +fragment h2o_l + 22.500 7.500 1.500 2.34210 2.70100 0.41361 +fragment h2o_l + 22.500 7.500 4.500 5.76226 2.59211 2.17252 +fragment h2o_l + 22.500 7.500 7.500 5.69422 2.12448 6.16126 +fragment h2o_l + 22.500 7.500 10.500 2.76170 2.41493 3.61596 +fragment h2o_l + 22.500 7.500 13.500 6.06538 1.14152 0.59081 +fragment h2o_l + 22.500 7.500 16.500 2.23930 0.29104 1.64372 +fragment h2o_l + 22.500 7.500 19.500 3.82226 0.71664 0.41085 +fragment h2o_l + 22.500 7.500 22.500 4.00783 2.29359 2.84869 +fragment h2o_l + 22.500 10.500 1.500 4.81171 0.97293 3.92273 +fragment h2o_l + 22.500 10.500 4.500 2.92619 0.20049 6.14984 +fragment h2o_l + 22.500 10.500 7.500 4.78987 2.66235 0.90228 +fragment h2o_l + 22.500 10.500 10.500 3.41273 1.20246 2.71292 +fragment h2o_l + 22.500 10.500 13.500 3.53498 0.54683 3.54232 +fragment h2o_l + 22.500 10.500 16.500 4.89727 0.10249 5.84480 +fragment h2o_l + 22.500 10.500 19.500 4.67284 1.89070 3.56933 +fragment h2o_l + 22.500 10.500 22.500 2.90354 1.16548 5.32357 +fragment h2o_l + 22.500 13.500 1.500 2.64971 1.51558 0.74523 +fragment h2o_l + 22.500 13.500 4.500 5.25989 2.97423 1.19174 +fragment h2o_l + 22.500 13.500 7.500 1.63963 2.84192 0.73873 +fragment h2o_l + 22.500 13.500 10.500 3.47162 1.27732 4.44797 +fragment h2o_l + 22.500 13.500 13.500 3.35554 0.60292 0.13459 +fragment h2o_l + 22.500 13.500 16.500 4.04237 1.14207 4.81892 +fragment h2o_l + 22.500 13.500 19.500 1.56385 0.58664 5.90752 +fragment h2o_l + 22.500 13.500 22.500 4.86943 2.09446 0.06814 +fragment h2o_l + 22.500 16.500 1.500 0.85186 0.59268 3.53856 +fragment h2o_l + 22.500 16.500 4.500 1.31098 1.99024 1.09721 +fragment h2o_l + 22.500 16.500 7.500 4.01609 1.30160 0.09591 +fragment h2o_l + 22.500 16.500 10.500 4.10985 0.97674 3.07316 +fragment h2o_l + 22.500 16.500 13.500 0.69410 1.22474 5.44105 +fragment h2o_l + 22.500 16.500 16.500 4.78786 0.65418 4.24967 +fragment h2o_l + 22.500 16.500 19.500 2.66972 2.18006 3.96313 +fragment h2o_l + 22.500 16.500 22.500 0.95728 1.32641 6.16942 +fragment h2o_l + 22.500 19.500 1.500 5.55998 2.28818 0.03220 +fragment h2o_l + 22.500 19.500 4.500 6.18766 0.48262 3.64609 +fragment h2o_l + 22.500 19.500 7.500 5.10442 1.81070 1.27741 +fragment h2o_l + 22.500 19.500 10.500 4.99874 2.67489 1.09938 +fragment h2o_l + 22.500 19.500 13.500 5.20464 3.08260 3.11654 +fragment h2o_l + 22.500 19.500 16.500 2.05870 0.06305 1.12765 +fragment h2o_l + 22.500 19.500 19.500 5.85963 2.89698 2.72189 +fragment h2o_l + 22.500 19.500 22.500 1.30947 1.17874 1.46363 +fragment h2o_l + 22.500 22.500 1.500 3.50979 2.96308 3.09745 +fragment h2o_l + 22.500 22.500 4.500 1.42931 2.37922 2.08342 +fragment h2o_l + 22.500 22.500 7.500 3.82808 1.04402 0.90184 +fragment h2o_l + 22.500 22.500 10.500 1.57892 1.81871 0.55322 +fragment h2o_l + 22.500 22.500 13.500 4.53694 2.78549 2.59860 +fragment h2o_l + 22.500 22.500 16.500 5.30019 0.06021 5.38200 +fragment h2o_l + 22.500 22.500 19.500 2.26262 0.44537 1.78216 +fragment h2o_l + 22.500 22.500 22.500 0.06566 3.11868 1.82820 From b47c7a26497686151dad177122d451f2e705ec43 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 14:22:15 -0400 Subject: [PATCH 06/19] Honor the do_gradient argument of efp_compute() efp_compute() always set efp->do_gradient = 1, so every energy-only calculation also computed all gradients (e.g. the polarization gradient of every polarizable point against all point charges of an MM superfragment). Use the argument again. All tests pass; note that efp_get_gradient(), efp_get_point_charge_gradient(), efp_get_stress_tensor() and the atomic gradients now fail after efp_compute(efp, 0), as they are documented to; programs that ask for gradients after an energy-only call (to be checked for the Q-Chem interface) must request them in efp_compute(). Co-Authored-By: Claude Opus 5.5 --- src/efp.c | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/efp.c b/src/efp.c index 0bc797ec..54756e85 100644 --- a/src/efp.c +++ b/src/efp.c @@ -1782,9 +1782,7 @@ compute(struct efp *efp, int do_gradient) return EFP_RESULT_FATAL; } - // WARNING!!! Lyuda!!! - //efp->do_gradient = do_gradient; - efp->do_gradient = 1; + efp->do_gradient = do_gradient; if (efp_counter == 0) { if ((res = check_params(efp))) { From 5d8cac4228045a3e3eb1df9a1a033dc82dd2211f Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 14:44:14 -0400 Subject: [PATCH 07/19] Timing printout of the main phases; efpmd option print_geometry With print >= 1, efpmd prints the wall time of reading the fragment parameters, creating/placing the fragments and printing the geometry, and efp_compute() prints the time of the neighbor lists, the two-body terms and the polarization phases (static field, induced dipoles, energy, gradient). The new efpmd option print_geometry (default true) turns off the geometry printout of large systems. Co-Authored-By: Claude Opus 5.5 --- efpmd/src/energy.c | 2 +- efpmd/src/main.c | 20 ++++++++++++++++++++ efpmd/src/sp.c | 13 ++++++++++++- src/efp.c | 15 +++++++++++++++ src/pol.c | 16 +++++++++++++++- src/util.c | 11 +++++++++++ src/util.h | 1 + 7 files changed, 75 insertions(+), 3 deletions(-) diff --git a/efpmd/src/energy.c b/efpmd/src/energy.c index 9c6de4e8..24f387f7 100644 --- a/efpmd/src/energy.c +++ b/efpmd/src/energy.c @@ -42,7 +42,7 @@ void compute_energy(struct state *state, bool do_grad) size_t ifrag, nfrag, iatom, natom, spec_frag, n_special_atoms; int itotal; - if (cfg_get_int(state->cfg, "print")>0) { + if (cfg_get_int(state->cfg, "print") > 0 && cfg_get_bool(state->cfg, "print_geometry")) { print_geometry(state->efp); } diff --git a/efpmd/src/main.c b/efpmd/src/main.c index 7b23ccd7..4183fe80 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -171,6 +171,7 @@ static struct cfg *make_cfg(void) cfg_add_int(cfg, "ligand", -100); cfg_add_bool(cfg, "enable_pairwise", false); cfg_add_bool(cfg, "print_pbc", false); + cfg_add_bool(cfg, "print_geometry", true); cfg_add_bool(cfg, "symmetry", false); cfg_add_int(cfg, "special_fragment", -100); @@ -349,6 +350,15 @@ static unsigned get_special_terms(const char *str) return terms; } +/* monotonic wall clock time in seconds (for timing printouts) */ +static double wall_time(void) +{ + struct timespec ts; + + clock_gettime(CLOCK_MONOTONIC, &ts); + return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; +} + static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) { struct efp_opts opts = { @@ -408,11 +418,15 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) check_fail(efp_set_opts(efp, &opts)); + double t0 = wall_time(); + if (cfg_get_bool(cfg, "single_params_file")) check_fail(efp_add_potential(efp, cfg_get_string(cfg, "efp_params_file"))); else add_potentials(efp, cfg, sys); + double t1 = wall_time(); + for (size_t i = 0; i < sys->n_frags; i++) check_fail(efp_add_fragment(efp, sys->frags[i].name)); @@ -430,6 +444,12 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) for (size_t i = 0; i < sys->n_frags; i++) check_fail(efp_set_frag_coordinates(efp, i, coord_type, sys->frags[i].coord)); + if (cfg_get_int(cfg, "print") > 0) { + msg(" TIMING reading fragment parameters %10.2f s\n", t1 - t0); + msg(" TIMING creating and placing %zu fragments %10.2f s\n", + sys->n_frags, wall_time() - t1); + } + /* // LVS: need to coordinate this function with update_fragment() in efp.c // copying atomic coordinates of fragments diff --git a/efpmd/src/sp.c b/efpmd/src/sp.c index 0882c6de..0b9f5e42 100644 --- a/efpmd/src/sp.c +++ b/efpmd/src/sp.c @@ -24,6 +24,8 @@ * SUCH DAMAGE. */ +#include + #include "common.h" void sim_sp(struct state *state); @@ -32,7 +34,16 @@ void sim_sp(struct state *state) { msg("SINGLE POINT ENERGY JOB\n\n\n"); - print_geometry(state->efp); + if (cfg_get_bool(state->cfg, "print_geometry")) { + struct timespec t0, t1; + + clock_gettime(CLOCK_MONOTONIC, &t0); + print_geometry(state->efp); + clock_gettime(CLOCK_MONOTONIC, &t1); + if (cfg_get_int(state->cfg, "print") > 0) + msg(" TIMING printing geometry %10.2f s\n", (double)(t1.tv_sec - t0.tv_sec) + + 1.0e-9 * (double)(t1.tv_nsec - t0.tv_nsec)); + } if (cfg_get_bool(state->cfg, "print_pbc") && cfg_get_bool(state->cfg, "enable_pbc") ) { if (cfg_get_int(state->cfg, "ligand") > -1) print_geometry_pbc(state->efp,cfg_get_int(state->cfg, "ligand")); diff --git a/src/efp.c b/src/efp.c index 54756e85..2f1d8e78 100644 --- a/src/efp.c +++ b/src/efp.c @@ -1742,10 +1742,14 @@ efp_compute(struct efp *efp, int do_gradient) /* neighbor lists for the current positions, used by the pair loops * only during this computation */ + double t0 = efp_wall_time(); if ((res = efp_build_neighbors(efp))) { efp_log("efp_build_neighbors() failure"); return res; } + if (efp->opts.print > 0 && efp->nbr_valid) + printf(" TIMING neighbor lists %10.2f s (%zu pairs)\n", + efp_wall_time() - t0, efp->nbr_offset[efp->n_frag] / 2); /* per-thread stress tensors */ #ifdef _OPENMP size_t n_thr = (size_t)omp_get_max_threads(); @@ -1803,6 +1807,8 @@ compute(struct efp *efp, int do_gradient) efp_log("zero_atomic_gradient(efp) failure"); return res; } + double t_start = efp_wall_time(); + if (efp->opts.symmetry == 0) { // standard case efp_balance_work(efp, compute_two_body_range, NULL); } @@ -1810,10 +1816,19 @@ compute(struct efp *efp, int do_gradient) compute_two_body_crystal(efp); } + double t_two_body = efp_wall_time(); + if (efp->opts.print > 0) + printf(" TIMING two-body terms (elec, disp, xr%s) %10.2f s\n", + efp->do_gradient ? ", with gradient" : "", t_two_body - t_start); + if ((res = efp_compute_pol(efp))) { efp_log("efp_compute_pol() failure"); return res; } + + double t_pol = efp_wall_time(); + if (efp->opts.print > 0) + printf(" TIMING polarization total %10.2f s\n", t_pol - t_two_body); if ((res = efp_compute_ai_elec(efp))){ efp_log("efp_compute_ai_elec() failure"); return res; diff --git a/src/pol.c b/src/pol.c index 81fd323b..26156e62 100644 --- a/src/pol.c +++ b/src/pol.c @@ -1049,8 +1049,12 @@ efp_compute_pol_energy(struct efp *efp, double *energy) static int counter = 0; // think how to skip recomputing static field in qm scf iterations // check on efp->do_gradient breaks gtests... + double t0 = efp_wall_time(); if ((res = compute_elec_field(efp))) return res; + double t1 = efp_wall_time(); + if (efp->opts.print > 0) + printf(" TIMING polarization: static field %10.2f s\n", t1 - t0); switch (efp->opts.pol_driver) { case EFP_POL_DRIVER_ITERATIVE: @@ -1064,6 +1068,10 @@ efp_compute_pol_energy(struct efp *efp, double *energy) if (res) return res; + double t2 = efp_wall_time(); + if (efp->opts.print > 0) + printf("\n TIMING polarization: induced dipoles %10.2f s\n", t2 - t1); + if (efp->opts.print > 3) { for (int i = 0; i < efp->n_frag; i++) { printf("Fragment %d\n", i); @@ -1076,6 +1084,8 @@ efp_compute_pol_energy(struct efp *efp, double *energy) *energy = 0.0; efp_balance_work(efp, compute_energy_range, energy); efp_allreduce(energy, 1); + if (efp->opts.print > 0) + printf(" TIMING polarization: energy %10.2f s\n", efp_wall_time() - t2); efp_balance_work(efp, copy_indip_gs, NULL); @@ -1406,8 +1416,12 @@ efp_compute_pol(struct efp *efp) if ((res = efp_compute_pol_energy(efp, &efp->energy.polarization))) return res; - if (efp->do_gradient) + if (efp->do_gradient) { + double t0 = efp_wall_time(); efp_balance_work(efp, compute_grad_range, NULL); + if (efp->opts.print > 0) + printf(" TIMING polarization: gradient %10.2f s\n", efp_wall_time() - t0); + } } // for symmetric crystals only else { diff --git a/src/util.c b/src/util.c index 4abe1f4d..eb796613 100644 --- a/src/util.c +++ b/src/util.c @@ -25,10 +25,21 @@ */ #include +#include #include "private.h" #include "util.h" +/* monotonic wall clock time in seconds (for timing printouts) */ +double +efp_wall_time(void) +{ + struct timespec ts; + + clock_gettime(CLOCK_MONOTONIC, &ts); + return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; +} + int efp_skip_frag_pair(const struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) { diff --git a/src/util.h b/src/util.h index 093ccdd2..27754a3d 100644 --- a/src/util.h +++ b/src/util.h @@ -33,6 +33,7 @@ struct efp; struct frag; int efp_skip_frag_pair(const struct efp *, size_t, size_t); +double efp_wall_time(void); int efp_frag_pair_beyond_cutoff(const struct efp *, size_t, size_t); struct swf efp_make_swf(const struct efp *, const struct frag *, const struct frag *, int); From 199c2b9e5a6ba7fbd3794e65fc27478cbef7e5e7 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 14:50:48 -0400 Subject: [PATCH 08/19] efpmd: time the pairwise energy printout (print >= 1) Co-Authored-By: Claude Opus 5.5 --- efpmd/src/sp.c | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/efpmd/src/sp.c b/efpmd/src/sp.c index 0b9f5e42..66d7108a 100644 --- a/efpmd/src/sp.c +++ b/efpmd/src/sp.c @@ -53,7 +53,14 @@ void sim_sp(struct state *state) compute_energy(state, false); if (cfg_get_bool(state->cfg, "enable_pairwise") && cfg_get_int(state->cfg, "ligand") > -1){ + struct timespec t0, t1; + + clock_gettime(CLOCK_MONOTONIC, &t0); print_pair_energy(state); + clock_gettime(CLOCK_MONOTONIC, &t1); + if (cfg_get_int(state->cfg, "print") > 0) + msg(" TIMING printing pairwise energies %10.2f s\n", (double)(t1.tv_sec - t0.tv_sec) + + 1.0e-9 * (double)(t1.tv_nsec - t0.tv_nsec)); } print_energy(state); From 524b920f2f8aea659062ebc14b75b0785feb219f Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 16:58:33 -0400 Subject: [PATCH 09/19] Option pairwise_ligand_only: two-body terms only for pairs with the ligand In a pairwise analysis (enable_pairwise) only the interactions with the ligand are needed. With the new option pairwise_ligand_only (efp_opts and efpmd keyword, default off) the two-body terms (electrostatics, dispersion, exchange repulsion, charge penetration) are computed only for the fragment pairs with the ligand; polarization is computed for the whole system as before (static field from all fragments, all induced dipoles), so the pairwise polarization energies are unchanged. The total energy is then not the energy of the system (a note is printed), and gradients are refused. etest jobs compute the energy without gradients (only the energy is compared). Test pairwise_ligand_1: pairwise_1 with the option; the reference is the sum of the pairwise elec/disp/xr energies of pairwise_1 plus its polarization energy. Co-Authored-By: Claude Opus 5.5 --- efpmd/src/gtest.c | 3 ++- efpmd/src/main.c | 2 ++ src/efp.c | 26 ++++++++++++++++++++++++++ src/efp.h | 6 ++++++ tests/CMakeLists.txt | 1 + tests/pairwise_ligand_1.in | 18 ++++++++++++++++++ 6 files changed, 55 insertions(+), 1 deletion(-) create mode 100644 tests/pairwise_ligand_1.in diff --git a/efpmd/src/gtest.c b/efpmd/src/gtest.c index 9c54618d..c19757a8 100644 --- a/efpmd/src/gtest.c +++ b/efpmd/src/gtest.c @@ -397,7 +397,8 @@ void sim_etest(struct state *state) msg("ENERGY TEST JOB\n\n\n"); print_geometry(state->efp); - compute_energy(state, 1); + /* only the energy is tested */ + compute_energy(state, 0); print_energy(state); test_energy(state); diff --git a/efpmd/src/main.c b/efpmd/src/main.c index 4183fe80..5efe2f8d 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -170,6 +170,7 @@ static struct cfg *make_cfg(void) cfg_add_int(cfg, "ligand", -100); cfg_add_bool(cfg, "enable_pairwise", false); + cfg_add_bool(cfg, "pairwise_ligand_only", false); cfg_add_bool(cfg, "print_pbc", false); cfg_add_bool(cfg, "print_geometry", true); cfg_add_bool(cfg, "symmetry", false); @@ -376,6 +377,7 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) .xr_cutoff = cfg_get_double(cfg, "xr_cutoff"), .enable_pairwise = cfg_get_bool(cfg, "enable_pairwise"), .ligand = cfg_get_int(cfg, "ligand"), + .pairwise_ligand_only = cfg_get_bool(cfg, "pairwise_ligand_only"), .special_fragment = cfg_get_int(cfg, "special_fragment"), .symmetry = cfg_get_bool(cfg, "symmetry"), .symm_frag = cfg_get_enum(cfg, "symm_frag"), diff --git a/src/efp.c b/src/efp.c index 2f1d8e78..e6844920 100644 --- a/src/efp.c +++ b/src/efp.c @@ -530,6 +530,9 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, // ligand is a fragment (not QM) bool if_pairwise = efp->opts.enable_pairwise && efp->opts.ligand > -1; + // two-body terms only for the pairs with the ligand + bool ligand_only = efp->opts.enable_pairwise && efp->opts.pairwise_ligand_only; + size_t ligand = efp->opts.ligand > -1 ? (size_t)efp->opts.ligand : efp->n_frag; #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) reduction(+:e_elec,e_disp,e_xr,e_cp,e_qq,e_lj) @@ -562,6 +565,9 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, else fr_j = (i + 1 + k) % efp->n_frag; + if (ligand_only && i != ligand && fr_j != ligand) + continue; + double e_elec_tmp = 0.0, e_disp_tmp = 0.0, e_qq_tmp = 0.0; // special fragment - additional check on special terms @@ -1788,7 +1794,27 @@ compute(struct efp *efp, int do_gradient) efp->do_gradient = do_gradient; + if (efp->opts.pairwise_ligand_only) { + if (!efp->opts.enable_pairwise) { + efp_log("pairwise_ligand_only requires enable_pairwise"); + return EFP_RESULT_FATAL; + } + if (efp->opts.symmetry) { + efp_log("pairwise_ligand_only is not available with symmetry"); + return EFP_RESULT_FATAL; + } + if (do_gradient) { + efp_log("gradients are not available with pairwise_ligand_only"); + return EFP_RESULT_FATAL; + } + } + if (efp_counter == 0) { + if (efp->opts.pairwise_ligand_only) + printf(" NOTE: pairwise_ligand_only: two-body energies (electrostatic, " + "dispersion, exchange repulsion, charge penetration) include only " + "the fragment pairs with the ligand; the total energy is not the " + "energy of the system\n"); if ((res = check_params(efp))) { efp_log("check_params() failure"); return res; diff --git a/src/efp.h b/src/efp.h index 546b00ae..4d7f83d3 100644 --- a/src/efp.h +++ b/src/efp.h @@ -196,6 +196,12 @@ struct efp_opts { /** Index of ligand for enable_pairwise. * default = 0 (ie the first fragment); -1 defines the ligand to be a QM region. */ int ligand; + /** With enable_pairwise: compute the two-body terms (electrostatics, + * dispersion, exchange repulsion, charge penetration) only for the + * fragment pairs with the ligand. Polarization is computed for the whole + * system as usual. The total energy is then not the energy of the system, + * and gradients are not available. */ + int pairwise_ligand_only; /** Index of a special (QM or ML) fragment */ int special_fragment; /** Is 1 for periodic symmetric system (ctystal lattice). Default is 0 */ diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 9f3d3759..cd2dc803 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -91,6 +91,7 @@ foreach(test_name pairwise_0 pairwise_1 pairwise_2 + pairwise_ligand_1 pairwise_x parse_labels_1a parse_labels_1b diff --git a/tests/pairwise_ligand_1.in b/tests/pairwise_ligand_1.in new file mode 100644 index 00000000..ad85f532 --- /dev/null +++ b/tests/pairwise_ligand_1.in @@ -0,0 +1,18 @@ +# Regression test: pairwise_ligand_only, two-body terms only for the pairs with the ligand (fragment 1). +# Reference: the sum of the pairwise electrostatic, dispersion and exchange-repulsion energies of +# pairwise_1 (all pairs computed) plus its polarization energy (polarization of the whole system). +run_type etest +ref_energy 0.0002894286 +pairwise_ligand_only true +coord xyzabc +terms elec pol disp xr +disp_damp overlap +fraglib_path ../fraglib +enable_pairwise true +ligand 1 +fragment h2o_l + 0.000 0.000 0.000 0.000 0.000 0.000 +fragment h2o_l + 5.000 0.000 0.000 2.000 0.000 2.000 +fragment nh3_l + 0.000 5.000 0.000 5.000 0.000 -3.000 From 7e29decd4d4c25576393e520598730a1b03b040d Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 17:14:33 -0400 Subject: [PATCH 10/19] Option ligand_cutoff: separate cutoff for the pairs with the ligand With enable_cutoff, the pairs with the ligand (fragment opts.ligand >= 0) now use ligand_cutoff (efp_opts and efpmd keyword; 0 = swf_cutoff) and all other pairs swf_cutoff. This applies to the two-body terms and to the polarization fields between the ligand and the other fragments, so the interaction with the ligand can be converged with distance while the static and induced fields in the environment stay at a smaller cutoff. Every pair keeps one cutoff for all its interactions, so the polarization problem stays symmetric. Exchange repulsion keeps xr_cutoff. efp_pair_cutoff() gives the cutoff of a pair; efp_skip_frag_pair(), efp_make_swf() and the neighbor lists use it (the ligand is tested explicitly). ligand_cutoff requires enable_cutoff and a ligand fragment, not with symmetry, and must fit in the periodic box. Tests: - ligand_cutoff_1 (gradient test): 4 water molecules on a line with swf_cutoff 10 and ligand_cutoff 16 have the same pairs and switching factors as a standard run with swf_cutoff 16, which gives the reference. - ligand_cutoff_2: 512 water molecules (cell lists), swf_cutoff 7 and ligand_cutoff 12; reference from standard runs: E(7 A) minus the ligand pairwise energies at 7 A plus those at 12 A. Co-Authored-By: Claude Opus 5.5 --- efpmd/src/main.c | 4 + src/efp.c | 21 +- src/efp.h | 5 + src/pairs.c | 14 +- src/util.c | 27 +- src/util.h | 1 + tests/CMakeLists.txt | 2 + tests/ligand_cutoff_1.in | 27 + tests/ligand_cutoff_2.in | 1040 ++++++++++++++++++++++++++++++++++++++ 9 files changed, 1135 insertions(+), 6 deletions(-) create mode 100644 tests/ligand_cutoff_1.in create mode 100644 tests/ligand_cutoff_2.in diff --git a/efpmd/src/main.c b/efpmd/src/main.c index 5efe2f8d..66420a5a 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -136,6 +136,7 @@ static struct cfg *make_cfg(void) cfg_add_string(cfg, "efp_params_file", "params.efp"); cfg_add_bool(cfg, "enable_cutoff", false); cfg_add_double(cfg, "swf_cutoff", 10.0); + cfg_add_double(cfg, "ligand_cutoff", 0.0); cfg_add_double(cfg, "xr_cutoff", 0.0); cfg_add_int(cfg, "max_steps", 100); cfg_add_int(cfg, "multistep_steps", 1); @@ -374,6 +375,7 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) .enable_elpot = cfg_get_bool(cfg, "enable_elpot"), .enable_cutoff = cfg_get_bool(cfg, "enable_cutoff"), .swf_cutoff = cfg_get_double(cfg, "swf_cutoff"), + .ligand_cutoff = cfg_get_double(cfg, "ligand_cutoff"), .xr_cutoff = cfg_get_double(cfg, "xr_cutoff"), .enable_pairwise = cfg_get_bool(cfg, "enable_pairwise"), .ligand = cfg_get_int(cfg, "ligand"), @@ -614,6 +616,8 @@ static void convert_units(struct cfg *cfg, struct sys *sys) cfg_get_double(cfg, "pressure") * BAR_TO_AU); cfg_set_double(cfg, "swf_cutoff", cfg_get_double(cfg, "swf_cutoff") / BOHR_RADIUS); + cfg_set_double(cfg, "ligand_cutoff", + cfg_get_double(cfg, "ligand_cutoff") / BOHR_RADIUS); cfg_set_double(cfg, "xr_cutoff", cfg_get_double(cfg, "xr_cutoff") / BOHR_RADIUS); cfg_set_double(cfg, "num_step_dist", diff --git a/src/efp.c b/src/efp.c index e6844920..b5ad24f5 100644 --- a/src/efp.c +++ b/src/efp.c @@ -407,6 +407,24 @@ check_opts(const struct efp_opts *opts) return EFP_RESULT_FATAL; } } + if (opts->ligand_cutoff > 0.0) { + if (!opts->enable_cutoff) { + efp_log("ligand_cutoff requires enable_cutoff"); + return EFP_RESULT_FATAL; + } + if (opts->ligand < 0) { + efp_log("ligand_cutoff requires a ligand fragment (ligand >= 0)"); + return EFP_RESULT_FATAL; + } + if (opts->symmetry) { + efp_log("ligand_cutoff is not available with symmetry"); + return EFP_RESULT_FATAL; + } + if (opts->ligand_cutoff < opts->xr_cutoff) { + efp_log("ligand_cutoff is smaller than the exchange-repulsion cutoff"); + return EFP_RESULT_FATAL; + } + } if (opts->enable_cutoff) { if (opts->swf_cutoff < opts->xr_cutoff) { efp_log("exchange-repulsion cutoff is smaller than interaction cutoff"); @@ -1512,7 +1530,7 @@ efp_set_periodic_box(struct efp *efp, double x, double y, double z, double alpha efp->box.c = gamma; double max_cut = max_cutoff(efp->box); - double cut = efp->opts.swf_cutoff; + double cut = fmax(efp->opts.swf_cutoff, efp->opts.ligand_cutoff); if (cut > max_cut) { printf("\n Maximum allowed cutoff is %lf ", max_cut*0.52917721092); printf("\n Given cutoff is %lf \n", cut*0.52917721092); @@ -3368,6 +3386,7 @@ void print_opts(struct efp_opts *opts) printf("enable_elpot %d\n", opts->enable_elpot); printf("enable_cutoff %d\n", opts->enable_cutoff); printf("swf_cutoff %lf\n", opts->swf_cutoff); + printf("ligand_cutoff %lf\n", opts->ligand_cutoff); printf("xr_cutoff %lf\n", opts->xr_cutoff); printf("enable_pairwise %d\n", opts->enable_pairwise); printf("ligand %d\n", opts->ligand); diff --git a/src/efp.h b/src/efp.h index 4d7f83d3..ead47838 100644 --- a/src/efp.h +++ b/src/efp.h @@ -202,6 +202,11 @@ struct efp_opts { * system as usual. The total energy is then not the energy of the system, * and gradients are not available. */ int pairwise_ligand_only; + /** Cutoff distance for the pairs with the ligand (fragment #ligand >= 0): + * two-body terms and the polarization fields between the ligand and the + * other fragments. All other pairs use swf_cutoff. Used with + * enable_cutoff; 0 means swf_cutoff. */ + double ligand_cutoff; /** Index of a special (QM or ML) fragment */ int special_fragment; /** Is 1 for periodic symmetric system (ctystal lattice). Default is 0 */ diff --git a/src/pairs.c b/src/pairs.c index 52c1eaa5..d00ecf95 100644 --- a/src/pairs.c +++ b/src/pairs.c @@ -279,8 +279,12 @@ find_neighbors(const struct efp *efp, const struct grid *g, size_t i, uint32_t *list) { size_t count = 0; + /* pairs with the ligand have their own cutoff (ligand_cutoff): the ligand + * is tested explicitly, its own list by brute force */ + size_t ligand = efp->opts.ligand_cutoff > 0.0 && efp->opts.ligand >= 0 ? + (size_t)efp->opts.ligand : efp->n_frag; - if (g == NULL) { + if (g == NULL || i == ligand) { for (size_t j = 0; j < efp->n_frag; j++) if (j != i && !efp_frag_pair_beyond_cutoff(efp, i, j)) { if (list) @@ -290,6 +294,12 @@ find_neighbors(const struct efp *efp, const struct grid *g, size_t i, return count; } + if (ligand < efp->n_frag && !efp_frag_pair_beyond_cutoff(efp, i, ligand)) { + if (list) + list[count] = (uint32_t)ligand; + count++; + } + const double *x = &efp->frags[i].x; long c[3]; @@ -317,7 +327,7 @@ find_neighbors(const struct efp *efp, const struct grid *g, size_t i, (size_t)k[2]; for (size_t j = g->head[cell]; j < efp->n_frag; j = g->next[j]) - if (j != i && !efp_frag_pair_beyond_cutoff(efp, i, j)) { + if (j != i && j != ligand && !efp_frag_pair_beyond_cutoff(efp, i, j)) { if (list) list[count] = (uint32_t)j; count++; diff --git a/src/util.c b/src/util.c index eb796613..3a7821cb 100644 --- a/src/util.c +++ b/src/util.c @@ -48,6 +48,18 @@ efp_skip_frag_pair(const struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) return efp_frag_pair_beyond_cutoff(efp, fr_i_idx, fr_j_idx); } +/* cutoff of a fragment pair: ligand_cutoff for the pairs with the ligand, + * swf_cutoff otherwise */ +double +efp_pair_cutoff(const struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) +{ + if (efp->opts.ligand_cutoff > 0.0 && efp->opts.ligand >= 0 && + ((size_t)efp->opts.ligand == fr_i_idx || + (size_t)efp->opts.ligand == fr_j_idx)) + return efp->opts.ligand_cutoff; + return efp->opts.swf_cutoff; +} + /* minimum-image distance between the fragment centers is beyond the cutoff */ int efp_frag_pair_beyond_cutoff(const struct efp *efp, size_t fr_i_idx, @@ -59,7 +71,8 @@ efp_frag_pair_beyond_cutoff(const struct efp *efp, size_t fr_i_idx, const struct frag *fr_i = efp->frags + fr_i_idx; const struct frag *fr_j = efp->frags + fr_j_idx; - double cutoff2 = efp->opts.swf_cutoff * efp->opts.swf_cutoff; + double cutoff = efp_pair_cutoff(efp, fr_i_idx, fr_j_idx); + double cutoff2 = cutoff * cutoff; vec_t dr = vec_sub(CVEC(fr_j->x), CVEC(fr_i->x)); if (efp->opts.enable_pbc) { @@ -121,8 +134,16 @@ efp_make_swf(const struct efp *efp, const struct frag *fr_i, dswf = efp_get_dswf(r, efp->opts.xr_cutoff); } else { - swf.swf = efp_get_swf(r, efp->opts.swf_cutoff); - dswf = efp_get_dswf(r, efp->opts.swf_cutoff); + double cutoff = efp->opts.swf_cutoff; + + /* ligand_cutoff for the pairs with the ligand */ + if (efp->opts.ligand_cutoff > 0.0 && efp->opts.ligand >= 0 && + fr_i >= efp->frags && fr_i < efp->frags + efp->n_frag && + fr_j >= efp->frags && fr_j < efp->frags + efp->n_frag) + cutoff = efp_pair_cutoff(efp, (size_t)(fr_i - efp->frags), + (size_t)(fr_j - efp->frags)); + swf.swf = efp_get_swf(r, cutoff); + dswf = efp_get_dswf(r, cutoff); } swf.dswf.x = -dswf * swf.dr.x; swf.dswf.y = -dswf * swf.dr.y; diff --git a/src/util.h b/src/util.h index 27754a3d..57b88404 100644 --- a/src/util.h +++ b/src/util.h @@ -35,6 +35,7 @@ struct frag; int efp_skip_frag_pair(const struct efp *, size_t, size_t); double efp_wall_time(void); int efp_frag_pair_beyond_cutoff(const struct efp *, size_t, size_t); +double efp_pair_cutoff(const struct efp *, size_t, size_t); struct swf efp_make_swf(const struct efp *, const struct frag *, const struct frag *, int); int efp_check_rotation_matrix(const mat_t *); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index cd2dc803..11d3906e 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -81,6 +81,8 @@ foreach(test_name grad_1 hess_1 lj_1 + ligand_cutoff_1 + ligand_cutoff_2 lj_2 md_1 md_2 diff --git a/tests/ligand_cutoff_1.in b/tests/ligand_cutoff_1.in new file mode 100644 index 00000000..36d7e6fc --- /dev/null +++ b/tests/ligand_cutoff_1.in @@ -0,0 +1,27 @@ +# Regression test: ligand_cutoff, a separate cutoff for the pairs with the ligand (fragment 1). +# Fragment centers on a line: B -14 A, ligand 0, A +4 A, C +8 A. With swf_cutoff 10 and ligand_cutoff 16 +# the pairs L-A, L-C, A-C have switching function 1, L-B (14 A) is in the switching region of the +# 16 A cutoff, A-B (17 A) and C-B (22 A) are beyond both cutoffs: the same pairs and switching factors +# as a standard run with swf_cutoff 16, which gives the reference energy (including polarization). +run_type gtest +ref_energy -0.0019181280 +coord xyzabc +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp tt +enable_cutoff true +swf_cutoff 10.0 +xr_cutoff 8.0 +ligand 1 +ligand_cutoff 16.0 +fraglib_path ../fraglib + +fragment h2o_l + -14.000 0.300 0.000 0.500 1.200 0.300 +fragment h2o_l + 0.000 0.000 0.000 0.000 0.000 0.000 +fragment h2o_l + 4.000 0.200 -0.100 2.000 0.700 2.000 +fragment h2o_l + 8.000 -0.300 0.200 1.100 2.300 0.400 diff --git a/tests/ligand_cutoff_2.in b/tests/ligand_cutoff_2.in new file mode 100644 index 00000000..cfedba8e --- /dev/null +++ b/tests/ligand_cutoff_2.in @@ -0,0 +1,1040 @@ +# Regression test: ligand_cutoff with neighbor lists (cell lists): 512 water molecules (nbr_1 geometry), +# ligand = fragment 0, swf_cutoff 7 A, ligand_cutoff 12 A, electrostatics and dispersion. Reference from +# standard runs only: E(swf_cutoff 7) - sum of the ligand pairwise energies at 7 A + their sum at 12 A. +run_type etest +ref_energy -3.3740956103 +coord xyzabc +ligand 0 +ligand_cutoff 12.0 +terms elec disp +elec_damp screen +disp_damp tt +pol_damp tt +fraglib_path ../fraglib +enable_cutoff true +swf_cutoff 7.0 + +fragment h2o_l + 1.500 1.500 1.500 3.70011 3.02850 5.98852 +fragment h2o_l + 1.500 1.500 4.500 1.33169 1.69420 1.67642 +fragment h2o_l + 1.500 1.500 7.500 0.17398 0.43286 4.56040 +fragment h2o_l + 1.500 1.500 10.500 1.84773 2.01940 1.70492 +fragment h2o_l + 1.500 1.500 13.500 1.98431 0.24763 4.03979 +fragment h2o_l + 1.500 1.500 16.500 1.44336 0.25232 2.53346 +fragment h2o_l + 1.500 1.500 19.500 5.30995 0.06137 3.48155 +fragment h2o_l + 1.500 1.500 22.500 4.17833 1.05476 5.11994 +fragment h2o_l + 1.500 4.500 1.500 3.60474 2.85293 2.31066 +fragment h2o_l + 1.500 4.500 4.500 0.23788 1.83276 0.00002 +fragment h2o_l + 1.500 4.500 7.500 4.51396 2.72092 2.05336 +fragment h2o_l + 1.500 4.500 10.500 3.63760 0.83746 1.90729 +fragment h2o_l + 1.500 4.500 13.500 1.57403 0.33841 4.40485 +fragment h2o_l + 1.500 4.500 16.500 3.10621 1.47504 1.49114 +fragment h2o_l + 1.500 4.500 19.500 1.34710 0.15301 2.19140 +fragment h2o_l + 1.500 4.500 22.500 6.25143 1.85717 1.53778 +fragment h2o_l + 1.500 7.500 1.500 3.71128 2.23856 5.94660 +fragment h2o_l + 1.500 7.500 4.500 2.43523 2.29203 1.60470 +fragment h2o_l + 1.500 7.500 7.500 1.99137 1.65529 4.15956 +fragment h2o_l + 1.500 7.500 10.500 5.06650 1.86228 5.94046 +fragment h2o_l + 1.500 7.500 13.500 1.69615 2.78254 5.88231 +fragment h2o_l + 1.500 7.500 16.500 1.88230 2.97705 3.08383 +fragment h2o_l + 1.500 7.500 19.500 0.61572 1.97912 1.89654 +fragment h2o_l + 1.500 7.500 22.500 4.45339 2.56107 2.06198 +fragment h2o_l + 1.500 10.500 1.500 1.64557 1.91610 1.58908 +fragment h2o_l + 1.500 10.500 4.500 4.69160 1.01677 3.52705 +fragment h2o_l + 1.500 10.500 7.500 5.37017 3.02622 4.41696 +fragment h2o_l + 1.500 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0.06021 5.38200 +fragment h2o_l + 22.500 22.500 19.500 2.26262 0.44537 1.78216 +fragment h2o_l + 22.500 22.500 22.500 0.06566 3.11868 1.82820 From 6a4d635f2194c5ceea2850a7041b59f084b7d48b Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 20:36:00 -0400 Subject: [PATCH 11/19] efpmd: option print_pairwise_geometry With print_pairwise_geometry false, the pairwise energy printout gives one header line and the energies per fragment and the ligand geometry once, instead of the coordinates of the fragment and of the ligand for every fragment (2.6 GB for 151,550 fragments). Default true (unchanged output). Co-Authored-By: Claude Opus 5.5 --- efpmd/src/common.c | 16 +++++++++++++++- efpmd/src/main.c | 1 + 2 files changed, 16 insertions(+), 1 deletion(-) diff --git a/efpmd/src/common.c b/efpmd/src/common.c index 84335849..2fb8e442 100644 --- a/efpmd/src/common.c +++ b/efpmd/src/common.c @@ -370,6 +370,18 @@ void print_pair_energy(struct state *state) { char frag_name[32]; size_t frag_atoms; double lattice_energy[6] = {0.0}; + /* without geometries every fragment block is one line plus the energies; + * the ligand geometry is printed once */ + bool print_geometries = cfg_get_bool(state->cfg, "print_pairwise_geometry"); + + if (!print_geometries) { + msg("ligand %zu fragment %s\n", ligand_index, ligand); + for (size_t a = 0; a < lig_atoms; a++) + msg(" %-16s %12.6lf %12.6lf %12.6lf\n", latoms[a].label, + latoms[a].x * BOHR_RADIUS, latoms[a].y * BOHR_RADIUS, + latoms[a].z * BOHR_RADIUS); + msg("\n"); + } for (size_t i=0; i efp, i, sizeof(frag_name),frag_name)); @@ -379,6 +391,7 @@ void print_pair_energy(struct state *state) { check_fail(efp_get_frag_atoms(state->efp, i, frag_atoms, atoms)); msg(" PAIRWISE ENERGY BETWEEN FRAGMENT %zu (%s) AND LIGAND %zu (%s) \n", i, frag_name, ligand_index, ligand); + if (print_geometries) { msg("fragment %s\n", frag_name); for (size_t a = 0; a < frag_atoms; a++) { double x = atoms[a].x * BOHR_RADIUS; @@ -394,10 +407,11 @@ void print_pair_energy(struct state *state) { double y = latoms[a].y * BOHR_RADIUS; double z = latoms[a].z * BOHR_RADIUS; msg(" %-16s %12.6lf %12.6lf %12.6lf\n", latoms[a].label, x, y, z); + } } free(atoms); - + msg("\n"); msg(" PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS)\n"); msg("%40s %16.10lf\n", "PAIRWISE ELECTROSTATIC ENERGY", energies[i].electrostatic); diff --git a/efpmd/src/main.c b/efpmd/src/main.c index 66420a5a..d7f14138 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -174,6 +174,7 @@ static struct cfg *make_cfg(void) cfg_add_bool(cfg, "pairwise_ligand_only", false); cfg_add_bool(cfg, "print_pbc", false); cfg_add_bool(cfg, "print_geometry", true); + cfg_add_bool(cfg, "print_pairwise_geometry", true); cfg_add_bool(cfg, "symmetry", false); cfg_add_int(cfg, "special_fragment", -100); From 04595d53a44d4f17f3cd5d73a6428ac9bdcacb32 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 20:45:05 -0400 Subject: [PATCH 12/19] Parallelize the polarization loops over polarizable points The static field, the ligand field, the induced dipole iterations and the polarization gradient were parallelized over fragments, so all polarizable points of one fragment were computed by one thread. A fragment interacting with very many others (e.g. the ligand with a large ligand_cutoff) then serialized the calculation: with ligand_cutoff 100 A in a 151,550-fragment system the induced dipoles took 536 s. The loops now run over the polarizable points of the fragment range (efp->pol_pt_frag maps a point to its fragment); gradient contributions were already accumulated atomically. The polarization energy loop, which adds to per-fragment pairwise energies, stays per fragment. Energies and all 20250 gradient components of a 3375 water box (12 A cutoff, and 10 A cutoff in a periodic box) agree with the previous code to 6e-10 and 1e-10 (printed precision). Co-Authored-By: Claude Opus 5.5 --- src/efp.c | 9 ++++++ src/pol.c | 78 ++++++++++++++++++++++++++++++++++++--------------- src/private.h | 4 +++ 3 files changed, 69 insertions(+), 22 deletions(-) diff --git a/src/efp.c b/src/efp.c index b5ad24f5..6cac2922 100644 --- a/src/efp.c +++ b/src/efp.c @@ -1671,6 +1671,14 @@ efp_prepare(struct efp *efp) efp->n_polarizable_pts += efp->frags[i].n_polarizable_pts; } + efp->pol_pt_frag = (size_t *)malloc( + (efp->n_polarizable_pts ? efp->n_polarizable_pts : 1) * sizeof(size_t)); + if (efp->pol_pt_frag == NULL) + return EFP_RESULT_NO_MEMORY; + for (size_t i = 0; i < efp->n_frag; i++) + for (size_t j = 0; j < efp->frags[i].n_polarizable_pts; j++) + efp->pol_pt_frag[efp->frags[i].polarizable_offset + j] = i; + efp->grad = (six_t *)calloc(efp->n_frag, sizeof(six_t)); efp->prepared = true; efp->pair_energies = (struct efp_energy *)calloc(efp->n_frag, sizeof(struct efp_energy)); @@ -2529,6 +2537,7 @@ efp_shutdown(struct efp *efp) free(efp->ai_orbital_energies); free(efp->ai_dipole_integrals); efp_free_pairs(efp); + free(efp->pol_pt_frag); free(efp->stress_thr); free(efp->pair_energies); free(efp->symmlist); diff --git a/src/pol.c b/src/pol.c index 26156e62..ebe62327 100644 --- a/src/pol.c +++ b/src/pol.c @@ -419,27 +419,46 @@ add_electron_density_field(struct efp *efp) return res; } +/* + * The polarization loops run over polarizable points rather than fragments, + * so that the points of one large fragment (e.g. a ligand interacting with + * every other fragment) are shared among the threads: [from, to) is a range + * of fragments (efp_balance_work), *p_from and *p_to the range of their + * points. + */ +static void +pol_pt_range(const struct efp *efp, size_t from, size_t to, size_t *p_from, + size_t *p_to) +{ + *p_from = from < efp->n_frag ? efp->frags[from].polarizable_offset : + efp->n_polarizable_pts; + *p_to = to < efp->n_frag ? efp->frags[to].polarizable_offset : + efp->n_polarizable_pts; +} + static void compute_elec_field_range(struct efp *efp, size_t from, size_t to, void *data) { (void)data; + size_t p_from, p_to; + + pol_pt_range(efp, from, to, &p_from, &p_to); #ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) +#pragma omp parallel for schedule(dynamic, 32) #endif - for (size_t i = from; i < to; i++) { + for (size_t p = p_from; p < p_to; p++) { + size_t i = efp->pol_pt_frag[p]; + size_t j = p - efp->frags[i].polarizable_offset; + if (efp->opts.special_fragment >=0) if (i == (size_t)efp->opts.special_fragment && !(efp->opts.special_terms & EFP_SPEC_TERM_POL)) continue; - // const struct frag *frag = efp->frags + i; struct frag *frag = efp->frags + i; + struct polarizable_pt *pt = frag->polarizable_pts + j; - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - struct polarizable_pt *pt = frag->polarizable_pts + j; - - pt->elec_field = get_elec_field(efp, i, j); - } + pt->elec_field = get_elec_field(efp, i, j); } } @@ -448,16 +467,20 @@ compute_ligand_field_range(struct efp *efp, size_t from, size_t to, void *data) { (void)data; + size_t p_from, p_to; + + pol_pt_range(efp, from, to, &p_from, &p_to); + #ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) +#pragma omp parallel for schedule(dynamic, 32) #endif - for (size_t i = from; i < to; i++) { + for (size_t p = p_from; p < p_to; p++) { + size_t i = efp->pol_pt_frag[p]; + size_t j = p - efp->frags[i].polarizable_offset; struct frag *frag = efp->frags + i; + struct polarizable_pt *pt = frag->polarizable_pts + j; - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - struct polarizable_pt *pt = frag->polarizable_pts + j; - pt->ligand_field = get_ligand_field(efp, i, j, efp->opts.ligand); - } + pt->ligand_field = get_ligand_field(efp, i, j, efp->opts.ligand); } } @@ -692,11 +715,15 @@ static void compute_id_range(struct efp *efp, size_t from, size_t to, void *data) { double conv = 0.0; + size_t p_from, p_to; + + pol_pt_range(efp, from, to, &p_from, &p_to); #ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) reduction(+:conv) +#pragma omp parallel for schedule(dynamic, 32) reduction(+:conv) #endif - for (size_t i = from; i < to; i++) { + for (size_t p = p_from; p < p_to; p++) { + size_t i = efp->pol_pt_frag[p]; if (efp->opts.special_fragment >=0) if (i == (size_t)efp->opts.special_fragment && @@ -705,8 +732,9 @@ compute_id_range(struct efp *efp, size_t from, size_t to, void *data) struct frag *frag = efp->frags + i; - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - struct polarizable_pt *pt = frag->polarizable_pts + j; + { + struct polarizable_pt *pt = frag->polarizable_pts + + (p - frag->polarizable_offset); vec_t field, field_conj; /* electric field from other induced dipoles */ @@ -1393,13 +1421,19 @@ static void compute_grad_range(struct efp *efp, size_t from, size_t to, void *data) { (void)data; + size_t p_from, p_to; + + pol_pt_range(efp, from, to, &p_from, &p_to); + /* gradient contributions are accumulated atomically */ #ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) +#pragma omp parallel for schedule(dynamic, 32) #endif - for (size_t i = from; i < to; i++) - for (size_t j = 0; j < efp->frags[i].n_polarizable_pts; j++) - compute_grad_point(efp, i, j); + for (size_t p = p_from; p < p_to; p++) { + size_t i = efp->pol_pt_frag[p]; + + compute_grad_point(efp, i, p - efp->frags[i].polarizable_offset); + } } enum efp_result diff --git a/src/private.h b/src/private.h index ef2ade8e..9fd17ea2 100644 --- a/src/private.h +++ b/src/private.h @@ -328,6 +328,10 @@ struct efp { size_t skip_size; size_t skip_count; + /* fragment of every polarizable point (global index, see + * frag->polarizable_offset); the polarization loops run over points */ + size_t *pol_pt_frag; + /* per-thread stress tensors (see efp_add_thread_stress), summed into * stress at the end of efp_compute */ struct stress_slot *stress_thr; From f85c6a00cd7700f7d86ffa17c787373f0268dffe Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 20:52:59 -0400 Subject: [PATCH 13/19] Load balancing of the two-body loop: partner blocks and heavy-pair chunks The two-body loop gave every fragment's pairs to one thread. Two cases serialized the calculation: - a fragment with very many partners (the ligand with a large ligand_cutoff owns ~75,000 pairs); - pairs with a very large fragment (an MM superfragment of 10^5 - 10^6 point charges with every inner fragment: 71 min in a 30 A EFP/MM run). With neighbor lists the loop now runs over work items of up to PAIR_BLOCK (256) partners of one fragment, with the same pair ownership. The body of the loop is compute_pair(), unchanged. The electrostatics of pairs with more than HEAVY_PAIR_POINTS (10^6) multipole point pairs is computed after the pair loop in chunks of HEAVY_PAIR_CHUNK (2048) points of the larger fragment (efp_frag_frag_elec_range(), the point range version of efp_frag_frag_elec()), shared among threads; their pairwise energies are accumulated atomically. Other terms of such pairs (normally absent for MM fragments) and pairs with a special fragment stay in the pair loop. Energies and all 20250 gradient components of a 3375 water box (12 A cutoff, and 10 A cutoff in a periodic box) agree with the previous code to 6e-10 and 1e-10. New test heavy_pair_1: an MM fragment of 15000 charges (mm_box.efp) with pentacene and water, pairwise; reference from the code before chunking; the analytic gradient is unchanged (checked separately). Co-Authored-By: Claude Opus 5.5 --- src/efp.c | 289 +- src/elec.c | 23 +- src/terms.h | 1 + tests/CMakeLists.txt | 3 +- tests/heavy_pair_1.in | 30 + tests/mm_box.efp | 30007 +++++++++++++++++++++ tests/tools/make_parse_test_fragments.py | 24 + 7 files changed, 30321 insertions(+), 56 deletions(-) create mode 100644 tests/heavy_pair_1.in create mode 100644 tests/mm_box.efp diff --git a/src/efp.c b/src/efp.c index 6cac2922..fe7f961c 100644 --- a/src/efp.c +++ b/src/efp.c @@ -537,54 +537,39 @@ do_qq(const struct efp_opts *opts) } +/* + * Electrostatics of pairs with more multipole point pairs than this (e.g. an + * MM fragment with 10^5 - 10^6 point charges) is not computed in the pair + * loop, where one thread would do the whole pair, but afterwards in chunks + * of HEAVY_PAIR_CHUNK points of the larger fragment shared among threads. + */ +#define HEAVY_PAIR_POINTS 1.0e6 +#define HEAVY_PAIR_CHUNK 2048 +/* partners of one fragment per work item in the pair loop (neighbor lists) */ +#define PAIR_BLOCK 256 + +struct heavy_pair { + size_t big; /* fragment whose points are split into chunks */ + size_t small; +}; + +struct two_body_energy { + double elec, disp, xr, cp, lj, qq; +}; + +struct heavy_list { + struct heavy_pair *pairs; + size_t n, capacity; + bool no_memory; +}; + +/* two-body terms of the pair (i, fr_j) */ static void -compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, - void *data) +compute_pair(struct efp *efp, size_t i, size_t fr_j, struct two_body_energy *acc, + struct heavy_list *hl) { - double e_elec = 0.0, e_disp = 0.0, e_xr = 0.0, e_cp = 0.0; - double e_lj = 0.0, e_qq = 0.0; - - (void)data; - // ligand is a fragment (not QM) bool if_pairwise = efp->opts.enable_pairwise && efp->opts.ligand > -1; - // two-body terms only for the pairs with the ligand - bool ligand_only = efp->opts.enable_pairwise && efp->opts.pairwise_ligand_only; - size_t ligand = efp->opts.ligand > -1 ? (size_t)efp->opts.ligand : efp->n_frag; - -#ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) reduction(+:e_elec,e_disp,e_xr,e_cp,e_qq,e_lj) -#endif - for (size_t i = frag_from; i < frag_to; i++) { - size_t cnt = efp->n_frag % 2 ? (efp->n_frag - 1) / 2 : - i < efp->n_frag / 2 ? efp->n_frag / 2 : - efp->n_frag / 2 - 1; - - /* the pair (i, j) is computed here if j = i + d (mod n_frag) with - * 1 <= d <= cnt; with neighbor lists only the neighbors of i are - * visited, starting after i as in the full loop */ - size_t n_part = efp->nbr_valid ? efp_n_partners(efp, i) : cnt; - size_t start = 0; - - if (efp->nbr_valid) - while (start < n_part && efp_partner(efp, i, start) <= i) - start++; - - for (size_t k = 0; k < n_part; k++) { - size_t fr_j; - - if (efp->nbr_valid) { - fr_j = efp_partner(efp, i, (start + k) % n_part); - size_t d = (fr_j + efp->n_frag - i) % efp->n_frag; - - if (d < 1 || d > cnt) - continue; - } - else - fr_j = (i + 1 + k) % efp->n_frag; - - if (ligand_only && i != ligand && fr_j != ligand) - continue; double e_elec_tmp = 0.0, e_disp_tmp = 0.0, e_qq_tmp = 0.0; @@ -618,8 +603,8 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, efp_frag_frag_xr(efp, i, fr_j, s, ds, &exr, &ecp); - e_xr += exr; - e_cp += ecp; + acc->xr += exr; + acc->cp += ecp; /* */ if (if_pairwise) { @@ -634,7 +619,37 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, } } } - if (((do_elec(&efp->opts) && !if_special_fragment) || special_elec) + size_t n_mult_i = efp->frags[i].n_multipole_pts; + size_t n_mult_j = efp->frags[fr_j].n_multipole_pts; + bool heavy_pair = do_elec(&efp->opts) && !if_special_fragment && + !efp->opts.enable_elpot && + (double)n_mult_i * (double)n_mult_j > HEAVY_PAIR_POINTS; + + if (heavy_pair) { + /* electrostatics after the pair loop, in chunks */ +#ifdef _OPENMP +#pragma omp critical(heavy_pairs) +#endif + { + if (hl->n == hl->capacity) { + size_t cap = hl->capacity ? 2 * hl->capacity : 16; + struct heavy_pair *p = (struct heavy_pair *)realloc( + hl->pairs, cap * sizeof(struct heavy_pair)); + if (p) { + hl->pairs = p; + hl->capacity = cap; + } + } + if (hl->n < hl->capacity) { + hl->pairs[hl->n].big = n_mult_i >= n_mult_j ? i : fr_j; + hl->pairs[hl->n].small = n_mult_i >= n_mult_j ? fr_j : i; + hl->n++; + } + else + hl->no_memory = true; + } + } + else if (((do_elec(&efp->opts) && !if_special_fragment) || special_elec) && efp->frags[i].n_multipole_pts > 0 && efp->frags[fr_j].n_multipole_pts > 0) { e_elec_tmp = efp_frag_frag_elec(efp, i, fr_j); @@ -645,7 +660,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, if (efp->opts.enable_elpot && if_special_fragment) e_elec_tmp = 0.0; - e_elec += e_elec_tmp; + acc->elec += e_elec_tmp; /* */ if (if_pairwise) { if (i == efp->ligand_index) @@ -657,7 +672,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, if (((do_disp(&efp->opts) && !if_special_fragment) || special_disp) && efp->frags[i].n_dynamic_polarizable_pts > 0 && efp->frags[fr_j].n_dynamic_polarizable_pts > 0) { e_disp_tmp = efp_frag_frag_disp(efp, i, fr_j, s, ds); - e_disp += e_disp_tmp; + acc->disp += e_disp_tmp; /* */ if (if_pairwise) { if (i == efp->opts.ligand) @@ -668,7 +683,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, } // LJ terms if ((do_lj(&efp->opts) && !if_special_fragment) || special_lj) { - e_lj += efp_frag_frag_lj(efp, i, fr_j); + acc->lj += efp_frag_frag_lj(efp, i, fr_j); } // MM-like charge-charge interactions if ((do_qq(&efp->opts) && !if_special_fragment) || special_qq) { @@ -676,7 +691,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, // zeroing the energy contribution on the special fragment in torch custom models if (efp->opts.enable_elpot && if_special_fragment) e_qq_tmp = 0.0; - e_qq += e_qq_tmp; + acc->qq += e_qq_tmp; } if (n_lmo_ij > 0) { @@ -684,8 +699,180 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, free(ds); } } +} + +static void +compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, + void *data) +{ + double e_elec = 0.0, e_disp = 0.0, e_xr = 0.0, e_cp = 0.0; + double e_lj = 0.0, e_qq = 0.0; + struct heavy_list hl = { NULL, 0, 0, false }; + + (void)data; + + // ligand is a fragment (not QM) + bool if_pairwise = efp->opts.enable_pairwise && efp->opts.ligand > -1; + // two-body terms only for the pairs with the ligand + bool ligand_only = efp->opts.enable_pairwise && efp->opts.pairwise_ligand_only; + size_t ligand = efp->opts.ligand > -1 ? (size_t)efp->opts.ligand : efp->n_frag; + + /* the pair (i, j) is computed for fragment i if j = i + d (mod n_frag) + * with 1 <= d <= cnt(i) (every pair once, and the same number of pairs + * for all fragments) */ +#define PAIR_COUNT(i) (efp->n_frag % 2 ? (efp->n_frag - 1) / 2 : \ + (i) < efp->n_frag / 2 ? efp->n_frag / 2 : efp->n_frag / 2 - 1) + + if (efp->nbr_valid) { + /* neighbor lists: the partners of every fragment are visited in + * blocks, so that a fragment with very many neighbors (e.g. the + * ligand with a large ligand_cutoff) is shared among threads */ + size_t n_rows = frag_to > frag_from ? frag_to - frag_from : 0; + size_t *item_start = (size_t *)malloc((n_rows + 1) * sizeof(size_t)); + + if (item_start == NULL) { + efp_log("compute_two_body_range(): out of memory"); + abort(); + } + item_start[0] = 0; + for (size_t r = 0; r < n_rows; r++) + item_start[r + 1] = item_start[r] + (efp_n_partners(efp, + frag_from + r) + PAIR_BLOCK - 1) / PAIR_BLOCK; + + size_t n_items = item_start[n_rows]; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) reduction(+:e_elec,e_disp,e_xr,e_cp,e_qq,e_lj) +#endif + for (size_t item = 0; item < n_items; item++) { + size_t lo = 0, hi = n_rows; + + /* row of this item: item_start[r] <= item < item_start[r + 1] */ + while (lo < hi) { + size_t mid = (lo + hi) / 2; + + if (item_start[mid + 1] <= item) + lo = mid + 1; + else + hi = mid; + } + + size_t i = frag_from + lo; + size_t cnt = PAIR_COUNT(i); + size_t n_part = efp_n_partners(efp, i); + size_t k_from = (item - item_start[lo]) * PAIR_BLOCK; + size_t k_to = k_from + PAIR_BLOCK < n_part ? k_from + PAIR_BLOCK : n_part; + struct two_body_energy acc = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; + + for (size_t k = k_from; k < k_to; k++) { + size_t fr_j = efp_partner(efp, i, k); + size_t d = (fr_j + efp->n_frag - i) % efp->n_frag; + + if (d < 1 || d > cnt) + continue; + if (ligand_only && i != ligand && fr_j != ligand) + continue; + compute_pair(efp, i, fr_j, &acc, &hl); + } + e_elec += acc.elec; + e_disp += acc.disp; + e_xr += acc.xr; + e_cp += acc.cp; + e_lj += acc.lj; + e_qq += acc.qq; + } + free(item_start); + } + else { +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) reduction(+:e_elec,e_disp,e_xr,e_cp,e_qq,e_lj) +#endif + for (size_t i = frag_from; i < frag_to; i++) { + size_t cnt = PAIR_COUNT(i); + struct two_body_energy acc = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; + + for (size_t k = 0; k < cnt; k++) { + size_t fr_j = (i + 1 + k) % efp->n_frag; + + if (ligand_only && i != ligand && fr_j != ligand) + continue; + compute_pair(efp, i, fr_j, &acc, &hl); + } + e_elec += acc.elec; + e_disp += acc.disp; + e_xr += acc.xr; + e_cp += acc.cp; + e_lj += acc.lj; + e_qq += acc.qq; } } +#undef PAIR_COUNT + + struct heavy_pair *heavy = hl.pairs; + size_t n_heavy = hl.n; + bool heavy_no_memory = hl.no_memory; + + /* electrostatics of the heavy pairs: work items (pair, chunk of points of + * the larger fragment) shared among threads */ + if (heavy_no_memory) { + efp_log("compute_two_body_range(): out of memory for heavy pairs"); + abort(); + } + if (n_heavy > 0) { + size_t n_items = 0; + size_t *item_start = (size_t *)malloc((n_heavy + 1) * sizeof(size_t)); + + if (item_start == NULL) { + efp_log("compute_two_body_range(): out of memory for heavy pairs"); + abort(); + } + for (size_t h = 0; h < n_heavy; h++) { + item_start[h] = n_items; + n_items += (efp->frags[heavy[h].big].n_multipole_pts + + HEAVY_PAIR_CHUNK - 1) / HEAVY_PAIR_CHUNK; + } + item_start[n_heavy] = n_items; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) reduction(+:e_elec) +#endif + for (size_t item = 0; item < n_items; item++) { + size_t h = 0, lo = 0, hi = n_heavy; + + /* pair of this item: item_start[h] <= item < item_start[h + 1] */ + while (lo < hi) { + size_t mid = (lo + hi) / 2; + + if (item_start[mid + 1] <= item) + lo = mid + 1; + else + hi = mid; + } + h = lo; + + size_t big = heavy[h].big, small = heavy[h].small; + size_t n_big = efp->frags[big].n_multipole_pts; + size_t from = (item - item_start[h]) * HEAVY_PAIR_CHUNK; + size_t to = from + HEAVY_PAIR_CHUNK < n_big ? from + HEAVY_PAIR_CHUNK : n_big; + double e = efp_frag_frag_elec_range(efp, big, small, from, to); + + e_elec += e; + if (if_pairwise) { + size_t other = big == efp->ligand_index ? small : + small == efp->ligand_index ? big : efp->n_frag; + + if (other < efp->n_frag) { +#ifdef _OPENMP +#pragma omp atomic +#endif + efp->pair_energies[other].electrostatic += e; + } + } + } + free(item_start); + } + free(heavy); + efp->energy.electrostatic += e_elec; efp->energy.dispersion += e_disp; efp->energy.exchange_repulsion += e_xr; diff --git a/src/elec.c b/src/elec.c index 988e791f..f15943e9 100644 --- a/src/elec.c +++ b/src/elec.c @@ -673,6 +673,21 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, double efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) +{ + return efp_frag_frag_elec_range(efp, fr_i_idx, fr_j_idx, 0, + efp->frags[fr_i_idx].n_multipole_pts); +} + +/* + * Electrostatic interaction of the multipole points [ii_from, ii_to) of + * fragment i with all points of fragment j (energy, gradient and the + * switching-function force of this part). The pair energy is the sum over + * the point ranges, so the points of a very large fragment can be split + * among threads (see compute_two_body_range in efp.c). + */ +double +efp_frag_frag_elec_range(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, + size_t ii_from, size_t ii_to) { struct frag *fr_i = efp->frags + fr_i_idx; struct frag *fr_j = efp->frags + fr_j_idx; @@ -686,7 +701,7 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) else { if (fr_i->if_mm_frag && fr_j->if_mm_frag) { /* charges - charges */ - for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t ii = ii_from; ii < ii_to; ii++) { for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { energy += ch_ch_energy(efp, fr_i_idx, fr_j_idx, ii, jj, &swf); @@ -697,7 +712,7 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) } else if (fr_i->if_mm_frag) { /* charges - higher-order */ - for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t ii = ii_from; ii < ii_to; ii++) { for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { energy += ch_mult_energy(efp, fr_i_idx, fr_j_idx, ii, jj, &swf); @@ -708,7 +723,7 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) } else if (fr_j->if_mm_frag) { /* charges - higher-order */ - for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t ii = ii_from; ii < ii_to; ii++) { for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { // careful: flipping order of fragments energy += ch_mult_energy(efp, fr_j_idx, fr_i_idx, @@ -720,7 +735,7 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) } else { /* mult points - mult points */ - for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t ii = ii_from; ii < ii_to; ii++) { for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { energy += mult_mult_energy(efp, fr_i_idx, fr_j_idx, ii, jj, &swf); diff --git a/src/terms.h b/src/terms.h index 9d97c5de..21736dea 100644 --- a/src/terms.h +++ b/src/terms.h @@ -33,6 +33,7 @@ struct efp; struct frag; double efp_frag_frag_elec(struct efp *, size_t, size_t); +double efp_frag_frag_elec_range(struct efp *, size_t, size_t, size_t, size_t); double efp_frag_frag_disp(struct efp *, size_t, size_t, const double *, const six_t *); void efp_frag_frag_xr(struct efp *, size_t, size_t, double *, diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 11d3906e..8a04429e 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -46,7 +46,7 @@ endmacro() # user fragments of the parser regression tests (generated by tools/make_parse_test_fragments.py); # the tests run in this directory and find them through the default userlib_path -foreach(_efp pentacene_2x pentacene_3x pentacene_shift h2o_dipquad h2o_shuffled) +foreach(_efp pentacene_2x pentacene_3x pentacene_shift h2o_dipquad h2o_shuffled mm_box) configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${_efp}.efp ${CMAKE_CURRENT_BINARY_DIR}/${_efp}.efp COPYONLY) endforeach() @@ -79,6 +79,7 @@ foreach(test_name elpot elpot_frag grad_1 + heavy_pair_1 hess_1 lj_1 ligand_cutoff_1 diff --git a/tests/heavy_pair_1.in b/tests/heavy_pair_1.in new file mode 100644 index 00000000..e7662c9b --- /dev/null +++ b/tests/heavy_pair_1.in @@ -0,0 +1,30 @@ +# Regression test: electrostatics of a pair with more than 10^6 multipole point pairs (MM fragment of +# 15000 point charges, mm_box.efp, with pentacene) is computed in chunks of points shared among threads +# (heavy pairs in compute_two_body_range), with pairwise energies (ligand = pentacene). The reference energy +# is from the code before the chunking (whole pair in one piece). Energy test: the analytic gradient is the +# same as before the chunking, but the numerical gradient is not accurate enough for this 80 A wide charged +# fragment (large forces, rotation steps of 0.01 rad move its points by 0.4 A). +run_type etest +ref_energy -0.2602382439 +coord points +terms elec pol +elec_damp screen +pol_damp tt +fraglib_path ../fraglib +enable_pairwise true +ligand 1 + +fragment mm_box + 7.000000 -37.200000 -37.200000 + 7.957200 -37.200000 -37.200000 + 6.760000 -36.273400 -37.200000 + +fragment pentacene_l + 3.636109 -0.722305 0.000000 + 4.911087 -1.405659 0.000000 + 6.058717 -0.722932 0.000000 + +fragment h2o_l + 1.200000 0.000000 3.363030 + 0.447348 0.000000 2.799834 + 1.952652 0.000000 2.799834 diff --git a/tests/mm_box.efp b/tests/mm_box.efp new file mode 100644 index 00000000..6bcd02d9 --- /dev/null +++ b/tests/mm_box.efp @@ -0,0 +1,30007 @@ + $mm_box + MM fragment: 5000 TIP3P water molecules (charges only) + COORDINATES (BOHR) +A1O 13.2280828720 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0.00000 +A14981H 0.4170000000 0.00000 +A14982H 0.4170000000 0.00000 +A14983O -0.8340000000 0.00000 +A14984H 0.4170000000 0.00000 +A14985H 0.4170000000 0.00000 +A14986O -0.8340000000 0.00000 +A14987H 0.4170000000 0.00000 +A14988H 0.4170000000 0.00000 +A14989O -0.8340000000 0.00000 +A14990H 0.4170000000 0.00000 +A14991H 0.4170000000 0.00000 +A14992O -0.8340000000 0.00000 +A14993H 0.4170000000 0.00000 +A14994H 0.4170000000 0.00000 +A14995O -0.8340000000 0.00000 +A14996H 0.4170000000 0.00000 +A14997H 0.4170000000 0.00000 +A14998O -0.8340000000 0.00000 +A14999H 0.4170000000 0.00000 +A15000H 0.4170000000 0.00000 + STOP + $END diff --git a/tests/tools/make_parse_test_fragments.py b/tests/tools/make_parse_test_fragments.py index 438de33b..9d604482 100644 --- a/tests/tools/make_parse_test_fragments.py +++ b/tests/tools/make_parse_test_fragments.py @@ -22,6 +22,9 @@ listed in reverse order: the parser matches them to the COORDINATES points by label (through a hash index since the linear search was too slow for large fragments). The energy must equal the one with h2o_l. +mm_box.efp an MM fragment (point charges only) of 5000 TIP3P water molecules on a 3.1 A grid, 15000 + points: with pentacene its electrostatics has more than 10^6 point pairs and is computed in + chunks shared among threads (heavy pairs in compute_two_body_range); test heavy_pair_1. h2o_dipquad.efp water with an additional DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS section placed before the DYNAMIC POLARIZABLE POINTS section (the parser used to write these points at index n_dynamic_polarizable_pts - 1, i.e. out of bounds when no dynamic points were read @@ -314,6 +317,26 @@ def h2o_dipquad(src, dst): open(dst, 'w').write('\n'.join(out)) +def mm_box(dst): + """5000 TIP3P waters (charges only) on a 25 x 25 x 8 grid, 3.1 A apart, starting 7 A from the origin""" + bohr = 1 / 0.52917721092 + oh = [(0.0, 0.0, 0.0, -0.834, 'O'), (0.9572, 0.0, 0.0, 0.417, 'H'), (-0.2400, 0.9266, 0.0, 0.417, 'H')] + coords, monos, n = [], [], 0 + for a in range(25): + for b in range(25): + for c in range(8): + x0, y0, z0 = 7.0 + 3.1 * c, -37.2 + 3.1 * a, -37.2 + 3.1 * b + for dx, dy, dz, q, el in oh: + n += 1 + lab = 'A%d%s' % (n, el) + coords.append('%-12s %15.10f %15.10f %15.10f %10.4f %5.1f' % + (lab, (x0 + dx) * bohr, (y0 + dy) * bohr, (z0 + dz) * bohr, 0.0001, 0.0)) + monos.append('%-12s %15.10f %10.5f' % (lab, q, 0.0)) + out = [' $mm_box', ' MM fragment: 5000 TIP3P water molecules (charges only)', ' COORDINATES (BOHR)'] + coords + \ + [' STOP', ' MONOPOLES'] + monos + [' STOP', ' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + def main(): fraglib = sys.argv[1] if len(sys.argv) > 1 else '../fraglib' here = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) @@ -322,6 +345,7 @@ def main(): pentacene_3x(os.path.join(fraglib, 'pentacene.efp'), os.path.join(here, 'pentacene_3x.efp')) h2o_dipquad(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_dipquad.efp')) h2o_shuffled(os.path.join(fraglib, 'h2o.efp'), os.path.join(here, 'h2o_shuffled.efp')) + mm_box(os.path.join(here, 'mm_box.efp')) if __name__ == '__main__': From 0ab1d400d8d86ff9035c7895a4681393cb7619a9 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 21:03:34 -0400 Subject: [PATCH 14/19] Fix the symmetry class multiplicities (n_symm_frag) n_symm_frag() counted the fragments of the class of fragment i for i = 0 ... nsymm_frag - 1 instead of class i + 1, so the multiplicities that scale the two-body and polarization energies of symmetric crystals were wrong unless the first fragments of the input were one per class in class order. symm_2 starts with two fragments of the same class but has 32 fragments in both classes, which hid the error. Tests symm_classes_a/b: symm_2 without 8 fragments of the second class (32 + 24) in two orders with the same symmetry-unique fragments; before the fix they gave -5.0784182113 and -4.4584671219. Co-Authored-By: Claude Opus 5.5 --- src/util.c | 7 +- tests/CMakeLists.txt | 2 + tests/symm_classes_a.in | 245 ++++++++++++++++++++++++++++++++++++++++ tests/symm_classes_b.in | 245 ++++++++++++++++++++++++++++++++++++++++ 4 files changed, 498 insertions(+), 1 deletion(-) create mode 100644 tests/symm_classes_a.in create mode 100644 tests/symm_classes_b.in diff --git a/src/util.c b/src/util.c index 3a7821cb..ef5e7cbf 100644 --- a/src/util.c +++ b/src/util.c @@ -454,10 +454,15 @@ unique_symm_frag(struct efp *efp, size_t *unique_frag){ void n_symm_frag(struct efp *efp, size_t *symm_frag) { + /* number of fragments of every symmetry class; classes are numbered + * 1, 2, ... in the order of their first fragments (efp_set_symmlist), + * and symm_frag[i] belongs to class i + 1 (this used to compare with + * the class of fragment i, which is wrong unless the first fragments of + * the input are one per class) */ for (size_t i = 0; i < efp->nsymm_frag; i++) { size_t counter = 0; for (size_t j = 0; j < efp->n_frag; j++) { - if (efp->symmlist[i] == efp->symmlist[j]) + if (efp->symmlist[j] == i + 1) counter++; } symm_frag[i] = counter; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 8a04429e..626f0b19 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -131,6 +131,8 @@ foreach(test_name symm_2 symm_2pw symm_2pw_printout + symm_classes_a + symm_classes_b total_1a total_2a total_3a diff --git a/tests/symm_classes_a.in b/tests/symm_classes_a.in new file mode 100644 index 00000000..93c668e8 --- /dev/null +++ b/tests/symm_classes_a.in @@ -0,0 +1,245 @@ +# Regression test: symmetry with symmetry classes of different size (symm_2 geometry without 8 +# fragments of the second class: 32 + 24), in two fragment orders with the same symmetry-unique +# fragments. Order a: the input order (the second fragment is of the first class). +# The class multiplicities (n_symm_frag) used to be taken from the classes of the first fragments +# of the input, which was wrong for order a; both orders must give the same energy. +run_type etest +ref_energy -4.4584671219 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp tt +enable_cutoff true +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +swf_cutoff 11 +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +symmetry true +symm_frag frag + + fragment XXII_exp_N2_1_L +-6.509027 -0.703872 4.315925 +-5.527225 0.739221 4.530684 +-6.037509 2.064371 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 -4.083322 1.7473 +-2.612029 -2.640229 1.532541 +-2.101745 -1.315079 1.494585 + fragment XXII_exp_N2_2_L +6.509027 0.703872 -4.315925 +5.527225 -0.739221 -4.530684 +6.037509 -2.064371 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 4.083322 -1.7473 +2.612029 2.640229 -1.532541 +2.101745 1.315079 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 -0.703872 16.442375 +-9.803332 0.739221 16.657134 +-10.313616 2.064371 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 -4.083322 13.87375 +-6.888136 -2.640229 13.658991 +-6.377852 -1.315079 13.621035 + fragment XXII_exp_N2_2_L +2.232919 0.703872 7.810525 +1.251118 -0.739221 7.595766 +1.761401 -2.064371 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 4.083322 10.37915 +-1.664079 2.640229 10.593909 +-2.174362 1.315079 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 6.055028 4.315925 +-5.527225 7.498121 4.530684 +-6.037509 8.823271 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 2.675578 1.7473 +-2.612029 4.118671 1.532541 +-2.101745 5.443821 1.494585 + fragment XXII_exp_N2_2_L +6.509027 7.462772 -4.315925 +5.527225 6.019679 -4.530684 +6.037509 4.694529 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 10.842222 -1.7473 +2.612029 9.399129 -1.532541 +2.101745 8.073979 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 6.055028 16.442375 +-9.803332 7.498121 16.657134 +-10.313616 8.823271 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 2.675578 13.87375 +-6.888136 4.118671 13.658991 +-6.377852 5.443821 13.621035 + fragment XXII_exp_N2_2_L +2.232919 7.462772 7.810525 +1.251118 6.019679 7.595766 +1.761401 4.694529 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 10.842222 10.37915 +-1.664079 9.399129 10.593909 +-2.174362 8.073979 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 12.813928 4.315925 +-5.527225 14.257021 4.530684 +-6.037509 15.582171 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 9.434478 1.7473 +-2.612029 10.877571 1.532541 +-2.101745 12.202721 1.494585 + fragment XXII_exp_N2_2_L +6.509027 14.221672 -4.315925 +5.527225 12.778579 -4.530684 +6.037509 11.453429 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 17.601122 -1.7473 +2.612029 16.158029 -1.532541 +2.101745 14.832879 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 12.813928 16.442375 +-9.803332 14.257021 16.657134 +-10.313616 15.582171 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 9.434478 13.87375 +-6.888136 10.877571 13.658991 +-6.377852 12.202721 13.621035 + fragment XXII_exp_N2_2_L +2.232919 14.221672 7.810525 +1.251118 12.778579 7.595766 +1.761401 11.453429 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 17.601122 10.37915 +-1.664079 16.158029 10.593909 +-2.174362 14.832879 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 19.572828 4.315925 +-5.527225 21.015921 4.530684 +-6.037509 22.341071 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 16.193378 1.7473 +-2.612029 17.636471 1.532541 +-2.101745 18.961621 1.494585 + fragment XXII_exp_N2_2_L +6.509027 20.980572 -4.315925 +5.527225 19.537479 -4.530684 +6.037509 18.212329 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 24.360022 -1.7473 +2.612029 22.916929 -1.532541 +2.101745 21.591779 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 19.572828 16.442375 +-9.803332 21.015921 16.657134 +-10.313616 22.341071 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 16.193378 13.87375 +-6.888136 17.636471 13.658991 +-6.377852 18.961621 13.621035 + fragment XXII_exp_N2_2_L +2.232919 20.980572 7.810525 +1.251118 19.537479 7.595766 +1.761401 18.212329 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 24.360022 10.37915 +-1.664079 22.916929 10.593909 +-2.174362 21.591779 10.631865 + fragment XXII_exp_N2_1_L +5.493373 -0.703872 4.315925 +6.475175 0.739221 4.530684 +5.964891 2.064371 4.56864 + fragment XXII_exp_N2_1_L +10.372173 -4.083322 1.7473 +9.390371 -2.640229 1.532541 +9.900655 -1.315079 1.494585 + fragment XXII_exp_N2_2_L +18.511427 0.703872 -4.315925 +17.529625 -0.739221 -4.530684 +18.039909 -2.064371 -4.56864 + fragment XXII_exp_N2_2_L +13.632627 4.083322 -1.7473 +14.614429 2.640229 -1.532541 +14.104145 1.315079 -1.494585 + fragment XXII_exp_N2_1_L +1.217266 -0.703872 16.442375 +2.199068 0.739221 16.657134 +1.688784 2.064371 16.69509 + fragment XXII_exp_N2_1_L +6.096066 -4.083322 13.87375 +5.114264 -2.640229 13.658991 +5.624548 -1.315079 13.621035 + fragment XXII_exp_N2_2_L +14.235319 0.703872 7.810525 +13.253518 -0.739221 7.595766 +13.763801 -2.064371 7.55781 + fragment XXII_exp_N2_2_L +9.35652 4.083322 10.37915 +10.338321 2.640229 10.593909 +9.828038 1.315079 10.631865 + fragment XXII_exp_N2_1_L +5.493373 6.055028 4.315925 +6.475175 7.498121 4.530684 +5.964891 8.823271 4.56864 + fragment XXII_exp_N2_1_L +10.372173 2.675578 1.7473 +9.390371 4.118671 1.532541 +9.900655 5.443821 1.494585 + fragment XXII_exp_N2_2_L +18.511427 7.462772 -4.315925 +17.529625 6.019679 -4.530684 +18.039909 4.694529 -4.56864 + fragment XXII_exp_N2_2_L +13.632627 10.842222 -1.7473 +14.614429 9.399129 -1.532541 +14.104145 8.073979 -1.494585 + fragment XXII_exp_N2_1_L +1.217266 6.055028 16.442375 +2.199068 7.498121 16.657134 +1.688784 8.823271 16.69509 + fragment XXII_exp_N2_1_L +6.096066 2.675578 13.87375 +5.114264 4.118671 13.658991 +5.624548 5.443821 13.621035 + fragment XXII_exp_N2_2_L +14.235319 7.462772 7.810525 +13.253518 6.019679 7.595766 +13.763801 4.694529 7.55781 + fragment XXII_exp_N2_2_L +9.35652 10.842222 10.37915 +10.338321 9.399129 10.593909 +9.828038 8.073979 10.631865 + fragment XXII_exp_N2_1_L +5.493373 12.813928 4.315925 +6.475175 14.257021 4.530684 +5.964891 15.582171 4.56864 + fragment XXII_exp_N2_1_L +10.372173 9.434478 1.7473 +9.390371 10.877571 1.532541 +9.900655 12.202721 1.494585 + fragment XXII_exp_N2_1_L +1.217266 12.813928 16.442375 +2.199068 14.257021 16.657134 +1.688784 15.582171 16.69509 + fragment XXII_exp_N2_1_L +6.096066 9.434478 13.87375 +5.114264 10.877571 13.658991 +5.624548 12.202721 13.621035 + fragment XXII_exp_N2_1_L +5.493373 19.572828 4.315925 +6.475175 21.015921 4.530684 +5.964891 22.341071 4.56864 + fragment XXII_exp_N2_1_L +10.372173 16.193378 1.7473 +9.390371 17.636471 1.532541 +9.900655 18.961621 1.494585 + fragment XXII_exp_N2_1_L +1.217266 19.572828 16.442375 +2.199068 21.015921 16.657134 +1.688784 22.341071 16.69509 + fragment XXII_exp_N2_1_L +6.096066 16.193378 13.87375 +5.114264 17.636471 13.658991 +5.624548 18.961621 13.621035 diff --git a/tests/symm_classes_b.in b/tests/symm_classes_b.in new file mode 100644 index 00000000..6e2929eb --- /dev/null +++ b/tests/symm_classes_b.in @@ -0,0 +1,245 @@ +# Regression test: symmetry with symmetry classes of different size (symm_2 geometry without 8 +# fragments of the second class: 32 + 24), in two fragment orders with the same symmetry-unique +# fragments. Order b: the first fragment of the second class moved to the second position. +# The class multiplicities (n_symm_frag) used to be taken from the classes of the first fragments +# of the input, which was wrong for order a; both orders must give the same energy. +run_type etest +ref_energy -4.4584671219 +coord points +terms elec pol disp xr +elec_damp screen +pol_damp tt +disp_damp tt +enable_cutoff true +fraglib_path ../fraglib +userlib_path ./ +enable_pbc true +swf_cutoff 11 +periodic_box 24.0048 27.0356 25.7166 90.0 109.424 90.0 +symmetry true +symm_frag frag + + fragment XXII_exp_N2_1_L +-6.509027 -0.703872 4.315925 +-5.527225 0.739221 4.530684 +-6.037509 2.064371 4.56864 + fragment XXII_exp_N2_2_L +6.509027 0.703872 -4.315925 +5.527225 -0.739221 -4.530684 +6.037509 -2.064371 -4.56864 + fragment XXII_exp_N2_1_L +-1.630227 -4.083322 1.7473 +-2.612029 -2.640229 1.532541 +-2.101745 -1.315079 1.494585 + fragment XXII_exp_N2_2_L +1.630227 4.083322 -1.7473 +2.612029 2.640229 -1.532541 +2.101745 1.315079 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 -0.703872 16.442375 +-9.803332 0.739221 16.657134 +-10.313616 2.064371 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 -4.083322 13.87375 +-6.888136 -2.640229 13.658991 +-6.377852 -1.315079 13.621035 + fragment XXII_exp_N2_2_L +2.232919 0.703872 7.810525 +1.251118 -0.739221 7.595766 +1.761401 -2.064371 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 4.083322 10.37915 +-1.664079 2.640229 10.593909 +-2.174362 1.315079 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 6.055028 4.315925 +-5.527225 7.498121 4.530684 +-6.037509 8.823271 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 2.675578 1.7473 +-2.612029 4.118671 1.532541 +-2.101745 5.443821 1.494585 + fragment XXII_exp_N2_2_L +6.509027 7.462772 -4.315925 +5.527225 6.019679 -4.530684 +6.037509 4.694529 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 10.842222 -1.7473 +2.612029 9.399129 -1.532541 +2.101745 8.073979 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 6.055028 16.442375 +-9.803332 7.498121 16.657134 +-10.313616 8.823271 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 2.675578 13.87375 +-6.888136 4.118671 13.658991 +-6.377852 5.443821 13.621035 + fragment XXII_exp_N2_2_L +2.232919 7.462772 7.810525 +1.251118 6.019679 7.595766 +1.761401 4.694529 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 10.842222 10.37915 +-1.664079 9.399129 10.593909 +-2.174362 8.073979 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 12.813928 4.315925 +-5.527225 14.257021 4.530684 +-6.037509 15.582171 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 9.434478 1.7473 +-2.612029 10.877571 1.532541 +-2.101745 12.202721 1.494585 + fragment XXII_exp_N2_2_L +6.509027 14.221672 -4.315925 +5.527225 12.778579 -4.530684 +6.037509 11.453429 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 17.601122 -1.7473 +2.612029 16.158029 -1.532541 +2.101745 14.832879 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 12.813928 16.442375 +-9.803332 14.257021 16.657134 +-10.313616 15.582171 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 9.434478 13.87375 +-6.888136 10.877571 13.658991 +-6.377852 12.202721 13.621035 + fragment XXII_exp_N2_2_L +2.232919 14.221672 7.810525 +1.251118 12.778579 7.595766 +1.761401 11.453429 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 17.601122 10.37915 +-1.664079 16.158029 10.593909 +-2.174362 14.832879 10.631865 + fragment XXII_exp_N2_1_L +-6.509027 19.572828 4.315925 +-5.527225 21.015921 4.530684 +-6.037509 22.341071 4.56864 + fragment XXII_exp_N2_1_L +-1.630227 16.193378 1.7473 +-2.612029 17.636471 1.532541 +-2.101745 18.961621 1.494585 + fragment XXII_exp_N2_2_L +6.509027 20.980572 -4.315925 +5.527225 19.537479 -4.530684 +6.037509 18.212329 -4.56864 + fragment XXII_exp_N2_2_L +1.630227 24.360022 -1.7473 +2.612029 22.916929 -1.532541 +2.101745 21.591779 -1.494585 + fragment XXII_exp_N2_1_L +-10.785134 19.572828 16.442375 +-9.803332 21.015921 16.657134 +-10.313616 22.341071 16.69509 + fragment XXII_exp_N2_1_L +-5.906334 16.193378 13.87375 +-6.888136 17.636471 13.658991 +-6.377852 18.961621 13.621035 + fragment XXII_exp_N2_2_L +2.232919 20.980572 7.810525 +1.251118 19.537479 7.595766 +1.761401 18.212329 7.55781 + fragment XXII_exp_N2_2_L +-2.64588 24.360022 10.37915 +-1.664079 22.916929 10.593909 +-2.174362 21.591779 10.631865 + fragment XXII_exp_N2_1_L +5.493373 -0.703872 4.315925 +6.475175 0.739221 4.530684 +5.964891 2.064371 4.56864 + fragment XXII_exp_N2_1_L +10.372173 -4.083322 1.7473 +9.390371 -2.640229 1.532541 +9.900655 -1.315079 1.494585 + fragment XXII_exp_N2_2_L +18.511427 0.703872 -4.315925 +17.529625 -0.739221 -4.530684 +18.039909 -2.064371 -4.56864 + fragment XXII_exp_N2_2_L +13.632627 4.083322 -1.7473 +14.614429 2.640229 -1.532541 +14.104145 1.315079 -1.494585 + fragment XXII_exp_N2_1_L +1.217266 -0.703872 16.442375 +2.199068 0.739221 16.657134 +1.688784 2.064371 16.69509 + fragment XXII_exp_N2_1_L +6.096066 -4.083322 13.87375 +5.114264 -2.640229 13.658991 +5.624548 -1.315079 13.621035 + fragment XXII_exp_N2_2_L +14.235319 0.703872 7.810525 +13.253518 -0.739221 7.595766 +13.763801 -2.064371 7.55781 + fragment XXII_exp_N2_2_L +9.35652 4.083322 10.37915 +10.338321 2.640229 10.593909 +9.828038 1.315079 10.631865 + fragment XXII_exp_N2_1_L +5.493373 6.055028 4.315925 +6.475175 7.498121 4.530684 +5.964891 8.823271 4.56864 + fragment XXII_exp_N2_1_L +10.372173 2.675578 1.7473 +9.390371 4.118671 1.532541 +9.900655 5.443821 1.494585 + fragment XXII_exp_N2_2_L +18.511427 7.462772 -4.315925 +17.529625 6.019679 -4.530684 +18.039909 4.694529 -4.56864 + fragment XXII_exp_N2_2_L +13.632627 10.842222 -1.7473 +14.614429 9.399129 -1.532541 +14.104145 8.073979 -1.494585 + fragment XXII_exp_N2_1_L +1.217266 6.055028 16.442375 +2.199068 7.498121 16.657134 +1.688784 8.823271 16.69509 + fragment XXII_exp_N2_1_L +6.096066 2.675578 13.87375 +5.114264 4.118671 13.658991 +5.624548 5.443821 13.621035 + fragment XXII_exp_N2_2_L +14.235319 7.462772 7.810525 +13.253518 6.019679 7.595766 +13.763801 4.694529 7.55781 + fragment XXII_exp_N2_2_L +9.35652 10.842222 10.37915 +10.338321 9.399129 10.593909 +9.828038 8.073979 10.631865 + fragment XXII_exp_N2_1_L +5.493373 12.813928 4.315925 +6.475175 14.257021 4.530684 +5.964891 15.582171 4.56864 + fragment XXII_exp_N2_1_L +10.372173 9.434478 1.7473 +9.390371 10.877571 1.532541 +9.900655 12.202721 1.494585 + fragment XXII_exp_N2_1_L +1.217266 12.813928 16.442375 +2.199068 14.257021 16.657134 +1.688784 15.582171 16.69509 + fragment XXII_exp_N2_1_L +6.096066 9.434478 13.87375 +5.114264 10.877571 13.658991 +5.624548 12.202721 13.621035 + fragment XXII_exp_N2_1_L +5.493373 19.572828 4.315925 +6.475175 21.015921 4.530684 +5.964891 22.341071 4.56864 + fragment XXII_exp_N2_1_L +10.372173 16.193378 1.7473 +9.390371 17.636471 1.532541 +9.900655 18.961621 1.494585 + fragment XXII_exp_N2_1_L +1.217266 19.572828 16.442375 +2.199068 21.015921 16.657134 +1.688784 22.341071 16.69509 + fragment XXII_exp_N2_1_L +6.096066 16.193378 13.87375 +5.114264 17.636471 13.658991 +5.624548 18.961621 13.621035 From 6eedcfe123ad78e7381b8e91488520274c73964f Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 21:05:56 -0400 Subject: [PATCH 15/19] Parallelize the symmetric-crystal path compute_two_body_crystal(), compute_elec_field_crystal(), compute_id_crystal() and compute_energy_crystal() were serial. They now use OpenMP like the regular path: the two-body terms over blocks of partners of the symmetry-unique fragments, the static field and the induced dipoles over the polarizable points of the symmetry-unique fragments, the broadcast of the induced dipoles over the fragments (each written by one thread, its unique fragment from its symmetry class), and the pairwise parts over the other fragment of each pair. The class arrays were not freed in compute_elec_field_crystal(), compute_id_crystal() (every polarization iteration) and compute_energy_crystal(); they are now. symm_1, symm_2, symm_2full, symm_2pw, symm_2pw_printout and symm_classes_a give the same energies as before to all printed digits, and all 384 pairwise/lattice energy lines of the pairwise tests are identical. Co-Authored-By: Claude Opus 5.5 --- src/efp.c | 48 +++++++++++--- src/pol.c | 184 ++++++++++++++++++++++++++++++++++++++---------------- 2 files changed, 170 insertions(+), 62 deletions(-) diff --git a/src/efp.c b/src/efp.c index fe7f961c..9a92a1f4 100644 --- a/src/efp.c +++ b/src/efp.c @@ -891,25 +891,53 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, static void compute_two_body_crystal(struct efp *efp) { - double e_elec = 0.0, e_disp = 0.0, e_xr = 0.0, e_cp = 0.0, e_elec_tmp = 0.0, e_disp_tmp = 0.0; -// no parallelization - int nsymm = efp->nsymm_frag; + double e_elec = 0.0, e_disp = 0.0, e_xr = 0.0, e_cp = 0.0; + size_t nsymm = efp->nsymm_frag; size_t *unique_frag = (size_t *)calloc(nsymm, sizeof(size_t)); unique_symm_frag(efp, unique_frag); size_t *nsymm_frag = (size_t *)calloc(nsymm, sizeof(size_t)); n_symm_frag(efp, nsymm_frag); - for (size_t k = 0; k < nsymm; k++) { + /* work items: blocks of PAIR_BLOCK partners of every symmetry-unique + * fragment (a few rows with all fragments as partners) */ + size_t *item_start = (size_t *)malloc((nsymm + 1) * sizeof(size_t)); + if (unique_frag == NULL || nsymm_frag == NULL || item_start == NULL) { + efp_log("compute_two_body_crystal(): out of memory"); + abort(); + } + item_start[0] = 0; + for (size_t k = 0; k < nsymm; k++) + item_start[k + 1] = item_start[k] + (efp_n_partners(efp, unique_frag[k]) + + PAIR_BLOCK - 1) / PAIR_BLOCK; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) reduction(+:e_elec,e_disp,e_xr,e_cp) +#endif + for (size_t item = 0; item < item_start[nsymm]; item++) { + size_t k = 0, lo = 0, hi = nsymm; + + while (lo < hi) { + size_t mid = (lo + hi) / 2; + + if (item_start[mid + 1] <= item) + lo = mid + 1; + else + hi = mid; + } + k = lo; + size_t i = unique_frag[k]; - // printf("unique_frag %zu\n",unique_frag[k]); - struct frag *frag = efp->frags + i; + size_t n_part = efp_n_partners(efp, i); + size_t kp_from = (item - item_start[k]) * PAIR_BLOCK; + size_t kp_to = kp_from + PAIR_BLOCK < n_part ? kp_from + PAIR_BLOCK : n_part; // scaling factor that tells how many fragments like this are in the system size_t factor = nsymm_frag[k]; - // printf("nsymm_frag = %zu\n",factor); - for (size_t kp = 0; kp < efp_n_partners(efp, i); kp++){ + for (size_t kp = kp_from; kp < kp_to; kp++){ size_t fr_j = efp_partner(efp, i, kp); + double e_elec_tmp = 0.0, e_disp_tmp = 0.0; + if ( fr_j != i && !efp_skip_frag_pair(efp, i, fr_j)) { struct frag *fragj = efp->frags + fr_j; @@ -982,6 +1010,10 @@ compute_two_body_crystal(struct efp *efp) } } } + free(item_start); + free(unique_frag); + free(nsymm_frag); + // really, we counted all pairwise interactions twice. Scaling back efp->energy.electrostatic += e_elec/2; efp->energy.dispersion += e_disp/2; diff --git a/src/pol.c b/src/pol.c index ebe62327..290e7c02 100644 --- a/src/pol.c +++ b/src/pol.c @@ -529,6 +529,42 @@ compute_elec_field(struct efp *efp) { return EFP_RESULT_SUCCESS; } +/* + * Polarizable points of the symmetry-unique fragments as a flat list for the + * parallel loops of symmetric crystals: point p of the list is point + * p - start[k] of fragment unique_frag[k], start[k] <= p < start[k + 1]. + * Returns start (nsymm + 1 entries), NULL if out of memory. + */ +static size_t * +unique_pt_start(const struct efp *efp, const size_t *unique_frag, size_t nsymm) +{ + size_t *start = (size_t *)malloc((nsymm + 1) * sizeof(size_t)); + + if (start == NULL) + return NULL; + start[0] = 0; + for (size_t k = 0; k < nsymm; k++) + start[k + 1] = start[k] + efp->frags[unique_frag[k]].n_polarizable_pts; + return start; +} + +/* k with start[k] <= p < start[k + 1] */ +static size_t +unique_pt_class(const size_t *start, size_t nsymm, size_t p) +{ + size_t lo = 0, hi = nsymm; + + while (lo < hi) { + size_t mid = (lo + hi) / 2; + + if (start[mid + 1] <= p) + lo = mid + 1; + else + hi = mid; + } + return lo; +} + static enum efp_result compute_elec_field_crystal(struct efp *efp) { @@ -539,19 +575,33 @@ compute_elec_field_crystal(struct efp *efp) size_t *unique_frag = (size_t *)calloc(nsymm, sizeof(size_t)); unique_symm_frag(efp, unique_frag); - // This is not parallelized!!! - for (size_t i = 0; i < nsymm; i++) { - struct frag *frag = efp->frags + unique_frag[i]; + size_t *start = unique_pt_start(efp, unique_frag, nsymm); + if (start == NULL) { + free(unique_frag); + return EFP_RESULT_NO_MEMORY; + } - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - frag->polarizable_pts[j].elec_field = get_elec_field(efp, unique_frag[i], j); - frag->polarizable_pts[j].elec_field_wf = vec_zero; - } + /* static field on the points of the symmetry-unique fragments */ +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic, 32) +#endif + for (size_t p = 0; p < start[nsymm]; p++) { + size_t k = unique_pt_class(start, nsymm, p); + struct frag *frag = efp->frags + unique_frag[k]; + size_t j = p - start[k]; + + frag->polarizable_pts[j].elec_field = get_elec_field(efp, unique_frag[k], j); + frag->polarizable_pts[j].elec_field_wf = vec_zero; } + free(start); if (do_pairwise) { struct ligand *ligand = efp->ligand; + /* every fragment i writes only its own entries */ +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif for (size_t i = 0; i < efp->n_frag; i++) { if (i != efp->ligand_index) { // field on ligand due to other fragments "i" @@ -568,6 +618,7 @@ compute_elec_field_crystal(struct efp *efp) } } } + free(unique_frag); return EFP_RESULT_SUCCESS; } @@ -767,22 +818,29 @@ compute_id_range(struct efp *efp, size_t from, size_t to, void *data) static void compute_id_crystal(struct efp *efp, void *data) { - // This is not parallelized!!! double conv = 0.0; - int nsymm = efp->nsymm_frag; + size_t nsymm = efp->nsymm_frag; size_t *unique_frag = (size_t *)calloc(nsymm, sizeof(size_t)); unique_symm_frag(efp, unique_frag); size_t *nsymm_frag = (size_t *)calloc(nsymm, sizeof(size_t)); n_symm_frag(efp, nsymm_frag); - + size_t *start = unique_pt_start(efp, unique_frag, nsymm); + if (start == NULL) { + efp_log("compute_id_crystal(): out of memory"); + abort(); + } // step 1: compute induced dipoles on symmetry-unique fragments - for (int i = 0; i < nsymm; i++) { +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic, 32) reduction(+:conv) +#endif + for (size_t p = 0; p < start[nsymm]; p++) { + size_t i = unique_pt_class(start, nsymm, p); struct frag *frag = efp->frags + unique_frag[i]; - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - struct polarizable_pt *pt = frag->polarizable_pts + j; + { + struct polarizable_pt *pt = frag->polarizable_pts + (p - start[i]); vec_t field, field_conj; /* electric field from other induced dipoles */ @@ -807,19 +865,23 @@ compute_id_crystal(struct efp *efp, void *data) conv += nsymm_frag[i]*vec_dist(&pt->indipconj, &pt->indipconj_old); } } + free(start); *(double *)data += conv; - // step 2: broadcast induced dipoles to symmetry-identical fragments - for (int j=0; jn_frag; i++){ + size_t j = efp->symmlist[i] - 1; struct frag *symmfrag = efp->frags + unique_frag[j]; - for (size_t i=0; in_frag; i++){ + { if (i == unique_frag[j]) // do nothing for self continue; - // found same-symmetry fragment, copy induced dipoles - // printf("\n symm i %d, symm j %d", efp->symmlist[i], efp->symmlist[unique_frag[j]]); - if (efp->symmlist[i] == efp->symmlist[unique_frag[j]]){ + { struct frag *frag = efp->frags + i; // compute rotation matrix between two fragments mat_t rotmat; @@ -836,6 +898,8 @@ compute_id_crystal(struct efp *efp, void *data) } } } + free(unique_frag); + free(nsymm_frag); } static double @@ -998,58 +1062,70 @@ compute_energy_crystal(struct efp *efp, double *polenergy) double energy = 0.0; int do_pairwise = (efp->opts.enable_pairwise && efp->opts.ligand > -1) ? 1 : 0; - int nsymm = efp->nsymm_frag; + size_t nsymm = efp->nsymm_frag; size_t *unique_frag = (size_t *)calloc(nsymm, sizeof(size_t)); unique_symm_frag(efp, unique_frag); size_t *nsymm_frag = (size_t *)calloc(nsymm, sizeof(size_t)); n_symm_frag(efp, nsymm_frag); - struct ligand *ligand; - if (do_pairwise) - ligand = efp->ligand; + size_t *start = unique_pt_start(efp, unique_frag, nsymm); + if (start == NULL) { + efp_log("compute_energy_crystal(): out of memory"); + abort(); + } - for (int k=0; kfrags + i; + /* energy of the points of the symmetry-unique fragments, scaled by the + * number of fragments of their class */ +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic, 32) reduction(+:energy) +#endif + for (size_t p = 0; p < start[nsymm]; p++) { + size_t k = unique_pt_class(start, nsymm, p); + struct polarizable_pt *pt = efp->frags[unique_frag[k]].polarizable_pts + (p - start[k]); - size_t factor = nsymm_frag[k]; + energy += nsymm_frag[k] * (0.5 * vec_dot(&pt->indipconj, &pt->elec_field_wf) - + 0.5 * vec_dot(&pt->indip, &pt->elec_field)); + } + free(start); - for (size_t j = 0; j < frag->n_polarizable_pts; j++) { - struct polarizable_pt *pt = frag->polarizable_pts + j; + /* pairwise energies of the ligand (a symmetry-unique fragment) with every + * other fragment fr; every fr is written by one thread */ + bool ligand_unique = false; - energy += factor * (0.5 * vec_dot(&pt->indipconj, &pt->elec_field_wf) - - 0.5 * vec_dot(&pt->indip, &pt->elec_field)); + for (size_t k = 0; k < nsymm; k++) + if (unique_frag[k] == efp->ligand_index) + ligand_unique = true; - if (do_pairwise && i == efp->ligand_index) { - for (size_t fr = 0; fr < efp->n_frag; fr++) { - if (fr == i) - continue; + if (do_pairwise && ligand_unique) { + struct ligand *ligand = efp->ligand; + struct frag *lig = efp->frags + efp->ligand_index; - struct frag *other_frag = efp->frags + fr; - efp->pair_energies[fr].polarization += - -0.5 * vec_dot(&pt->indip, &ligand->ligand_pts[j].fragment_field[fr]); - //vec_dot(&pt->indip, &efp->fragment_field[other_frag->fragment_field_offset + j]); - } - } - } +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif + for (size_t fr = 0; fr < efp->n_frag; fr++) { + if (fr == efp->ligand_index) + continue; - if (do_pairwise && i == efp->ligand_index) { - for (size_t fr = 0; fr < efp->n_frag; fr++) { - if (fr == i) - continue; + double e = 0.0; + struct frag *other_frag = efp->frags + fr; - struct frag *other_frag = efp->frags + fr; - for (size_t p = 0; p < other_frag->n_polarizable_pts; p++) { - struct polarizable_pt *pt = other_frag->polarizable_pts + p; - // size_t idx = other_frag->polarizable_offset + p; + /* induced dipoles of the ligand in the field of fragment fr */ + for (size_t j = 0; j < lig->n_polarizable_pts; j++) + e += -0.5 * vec_dot(&lig->polarizable_pts[j].indip, + &ligand->ligand_pts[j].fragment_field[fr]); + /* induced dipoles of fragment fr in the field of the ligand */ + for (size_t p = 0; p < other_frag->n_polarizable_pts; p++) { + struct polarizable_pt *pt = other_frag->polarizable_pts + p; - efp->pair_energies[fr].polarization += - -0.5 * vec_dot(&pt->indip, &pt->ligand_field); - } + e += -0.5 * vec_dot(&pt->indip, &pt->ligand_field); } + efp->pair_energies[fr].polarization += e; } } + free(unique_frag); + free(nsymm_frag); *polenergy = energy; } From 125c6b471d7e47c258528395a1f066dbc92ff77e Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 21:14:02 -0400 Subject: [PATCH 16/19] Add CHANGELOG.md for the bugfix branch Co-Authored-By: Claude Opus 5.5 --- CHANGELOG.md | 78 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 CHANGELOG.md diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 00000000..e73d656a --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,78 @@ +# Changelog + +## Unreleased (branch `lyuda_bugfix_Oct2026`) + +### Bug fixes + +- **Polarizable points from CT100 on were misplaced.** GAMESS writes polarizable point labels as `CT1`, + `CT12`, `CT123`; LibEFP skipped a fixed 4 characters, so from the 100th point on the last label digit was + read as x and z was lost. Every fragment with more than 99 polarizable points (chlorophylls, carotenoids, + large ligands) was affected, typically causing a polarization catastrophe. +- **Labels touching negative coordinates.** A coordinate that fills its F15.10 field runs into the label + (`CT1-132.2805782867`, `BO123124-132.2805782867`); the sign was lost or the coordinate was read as part of + the label. Fixed for polarizable points, dynamic and dipole-quadrupole polarizable points, LMO centroids, + coordinates and multipole sections. +- **Dipole-quadrupole polarizable points** were stored at the wrong index (out of bounds when no dynamic + polarizable points had been read). +- **Dispersion crashed for fragments without LMOs** (no exchange-repulsion data): uninitialized overlap + arrays were read also with Tang-Toennies damping. +- **Fragments not written in their center-of-mass frame were misplaced** with atom coordinates (`coord atoms`) + and `xyzabc`, and cutoffs and periodic images were computed from the origin of the fragment frame instead + of the molecule. See *Behavior changes*. +- **Bond midpoints with atom numbers above 99** were decoded from the label by its length (ambiguous, wrong + for `BO10074`, uninitialized indices for long labels) when atom positions were given (special/flexible + fragments). Points that are neither atoms nor bond midpoints were not moved at all. +- **Symmetry class multiplicities** (`n_symm_frag`) were taken from the classes of the first fragments of the + input, so symmetric-crystal energies were wrong unless the input started with one fragment per class. +- Memory leaks in the symmetric-crystal polarization (every iteration). + +### New options + +| efpmd keyword / `efp_opts` field | Default | Description | +|---|---|---| +| `ligand_cutoff` | 0 (= `swf_cutoff`) | Separate cutoff for the pairs with the ligand (two-body terms and polarization fields); all other pairs use `swf_cutoff`. Requires `enable_cutoff` and `ligand` >= 0; not with symmetry. | +| `pairwise_ligand_only` | false | With `enable_pairwise`: two-body terms only for the pairs with the ligand; polarization of the whole system as usual. The total energy is then not the energy of the system; no gradients. | +| `print_geometry` (efpmd) | true | `false` skips the geometry printout (large systems). | +| `print_pairwise_geometry` (efpmd) | true | `false` prints one line and the energies per fragment in the pairwise analysis, the ligand geometry once. | + +With `print 1` efpmd now prints `TIMING` lines for the main phases (reading parameters, creating fragments, +neighbor lists, two-body terms, polarization: static field, induced dipoles, energy, gradient, pairwise +printout). + +### Behavior changes + +- **Fragments are moved to their center-of-mass frame when the parameters are read.** The `.efp` file may use + any frame (e.g., the frame of an MD snapshot); placement with `coord points` is unchanged. `xyzabc` + positions refer to the center of mass, and cutoffs and periodic images are measured between centers of + mass. For fragments written by MAKEFP (center of mass at the origin) nothing changes. +- MD and the Hessian assume that the fragment frame axes are principal axes of inertia; efpmd now warns for + fragments in other frames (fragments are not rotated, which would change the meaning of `xyzabc` Euler + angles). +- **`efp_compute(efp, do_gradient)` honors `do_gradient`** (it used to compute gradients always). + `efp_get_gradient()`, `efp_get_point_charge_gradient()`, `efp_get_stress_tensor()` and the atomic gradients + return an error after `efp_compute(efp, 0)`; programs that read gradients must request them. +- `run_type etest` computes the energy without gradients. +- Reference energies of `symm_2`, `symm_2full`, `symm_2pw` changed (-2.4694268198 -> -5.5786738865): the + internal origin of `xxii_exp_n2_*.efp` is 14.1 bohr away from the molecule and was used as the fragment + center for the cutoff and periodic images. Energies without cutoff are unchanged. + +### Performance + +- Fragment files with many points are parsed in linear time (hash index of labels instead of a search per + line): a 493,567-point MM fragment loads in 2 s instead of 25 min. +- The dense n_frag x n_frag skip list (23 GB for 1.5e5 fragments) is replaced by a default rule plus a hash + map of explicitly skipped pairs; with a cutoff, `efp_compute()` builds neighbor lists (cell lists) and all + pair loops run over them. +- Stress tensor accumulated per thread instead of with atomic updates per pair. +- OpenMP load balancing: the polarization loops run over polarizable points; the two-body loop runs over + blocks of partners; electrostatics of pairs with more than 10^6 point pairs (MM superfragments) is computed + in chunks of points. The symmetric-crystal path is parallelized as well. +- Example (151,550 fragments, 64 threads, single point, elec + pol): 15 A cutoff 53 s (21.5 min after the + parser fixes alone; on the original master the polarization did not converge); EFP/MM with a 30 A boundary + 2.5 min (1 h 12 min before the load balancing). + +### Tests + +New: `parse_labels_1a/b ... 4a/b`, `disp_no_lmo_1a/b`, `coord_com_1a/b`, `bo_labels_1a/b`, `nbr_1`, `nbr_2`, +`pairwise_ligand_1`, `ligand_cutoff_1`, `ligand_cutoff_2`, `heavy_pair_1`, `symm_classes_a/b`. Test fragments +are generated from the fraglib potentials by `tests/tools/make_parse_test_fragments.py`. From 55149ae83ec8cf16cd7c881fe1e288fff1788fe9 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 23:26:39 -0400 Subject: [PATCH 17/19] Portable wall-clock timer for the timing printouts The library and efpmd are compiled as strict C99 (C_EXTENSIONS OFF), where the POSIX clock_gettime() and struct timespec are not declared on Linux; the Intel CI build failed (GCC only warned). The timers are now in src/timer.c (efp_wall_time) and efpmd/src/timer.c (efpmd_wall_time), which use omp_get_wtime() with OpenMP, QueryPerformanceCounter() on Windows, and otherwise clock_gettime() with _POSIX_C_SOURCE requested in that file only. Co-Authored-By: Claude Opus 5.5 --- CMakeLists.txt | 1 + efpmd/CMakeLists.txt | 2 ++ efpmd/src/common.h | 1 + efpmd/src/main.c | 15 +++------------ efpmd/src/sp.c | 16 ++++------------ efpmd/src/timer.c | 37 +++++++++++++++++++++++++++++++++++++ src/timer.c | 37 +++++++++++++++++++++++++++++++++++++ src/util.c | 11 ----------- src/util.h | 2 +- 9 files changed, 86 insertions(+), 36 deletions(-) create mode 100644 efpmd/src/timer.c create mode 100644 src/timer.c diff --git a/CMakeLists.txt b/CMakeLists.txt index 400ef662..2788f4fc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -190,6 +190,7 @@ set(raw_sources_list poldirect.c stream.c swf.c + timer.c util.c xr.c ) diff --git a/efpmd/CMakeLists.txt b/efpmd/CMakeLists.txt index 810abfcc..b8c7370c 100644 --- a/efpmd/CMakeLists.txt +++ b/efpmd/CMakeLists.txt @@ -44,6 +44,7 @@ if(TORCH_SWITCH) src/parse.c src/rand.c src/sp.c + src/timer.c src/torch.c ) else() @@ -64,6 +65,7 @@ else() src/parse.c src/rand.c src/sp.c + src/timer.c ) endif() diff --git a/efpmd/src/common.h b/efpmd/src/common.h index b1dce86d..eb26dd97 100644 --- a/efpmd/src/common.h +++ b/efpmd/src/common.h @@ -123,6 +123,7 @@ void *xrealloc(void *, size_t); void print_vec(const double *); void print_geometry(struct efp *); +double efpmd_wall_time(void); /* timer.c */ void print_geometry_pbc(struct efp *, int); void print_energy(struct state *); void print_gradient(struct state *); diff --git a/efpmd/src/main.c b/efpmd/src/main.c index d7f14138..d7e2217b 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -353,15 +353,6 @@ static unsigned get_special_terms(const char *str) return terms; } -/* monotonic wall clock time in seconds (for timing printouts) */ -static double wall_time(void) -{ - struct timespec ts; - - clock_gettime(CLOCK_MONOTONIC, &ts); - return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; -} - static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) { struct efp_opts opts = { @@ -423,14 +414,14 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) check_fail(efp_set_opts(efp, &opts)); - double t0 = wall_time(); + double t0 = efpmd_wall_time(); if (cfg_get_bool(cfg, "single_params_file")) check_fail(efp_add_potential(efp, cfg_get_string(cfg, "efp_params_file"))); else add_potentials(efp, cfg, sys); - double t1 = wall_time(); + double t1 = efpmd_wall_time(); for (size_t i = 0; i < sys->n_frags; i++) check_fail(efp_add_fragment(efp, sys->frags[i].name)); @@ -452,7 +443,7 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) if (cfg_get_int(cfg, "print") > 0) { msg(" TIMING reading fragment parameters %10.2f s\n", t1 - t0); msg(" TIMING creating and placing %zu fragments %10.2f s\n", - sys->n_frags, wall_time() - t1); + sys->n_frags, efpmd_wall_time() - t1); } /* diff --git a/efpmd/src/sp.c b/efpmd/src/sp.c index 66d7108a..48a37320 100644 --- a/efpmd/src/sp.c +++ b/efpmd/src/sp.c @@ -24,8 +24,6 @@ * SUCH DAMAGE. */ -#include - #include "common.h" void sim_sp(struct state *state); @@ -35,14 +33,11 @@ void sim_sp(struct state *state) msg("SINGLE POINT ENERGY JOB\n\n\n"); if (cfg_get_bool(state->cfg, "print_geometry")) { - struct timespec t0, t1; + double t0 = efpmd_wall_time(); - clock_gettime(CLOCK_MONOTONIC, &t0); print_geometry(state->efp); - clock_gettime(CLOCK_MONOTONIC, &t1); if (cfg_get_int(state->cfg, "print") > 0) - msg(" TIMING printing geometry %10.2f s\n", (double)(t1.tv_sec - t0.tv_sec) + - 1.0e-9 * (double)(t1.tv_nsec - t0.tv_nsec)); + msg(" TIMING printing geometry %10.2f s\n", efpmd_wall_time() - t0); } if (cfg_get_bool(state->cfg, "print_pbc") && cfg_get_bool(state->cfg, "enable_pbc") ) { if (cfg_get_int(state->cfg, "ligand") > -1) @@ -53,14 +48,11 @@ void sim_sp(struct state *state) compute_energy(state, false); if (cfg_get_bool(state->cfg, "enable_pairwise") && cfg_get_int(state->cfg, "ligand") > -1){ - struct timespec t0, t1; + double t0 = efpmd_wall_time(); - clock_gettime(CLOCK_MONOTONIC, &t0); print_pair_energy(state); - clock_gettime(CLOCK_MONOTONIC, &t1); if (cfg_get_int(state->cfg, "print") > 0) - msg(" TIMING printing pairwise energies %10.2f s\n", (double)(t1.tv_sec - t0.tv_sec) + - 1.0e-9 * (double)(t1.tv_nsec - t0.tv_nsec)); + msg(" TIMING printing pairwise energies %10.2f s\n", efpmd_wall_time() - t0); } print_energy(state); diff --git a/efpmd/src/timer.c b/efpmd/src/timer.c new file mode 100644 index 00000000..9fcbaaba --- /dev/null +++ b/efpmd/src/timer.c @@ -0,0 +1,37 @@ +/* + * Wall clock time for the timing printouts. The library is compiled as strict + * C99, where the POSIX clock_gettime() is not declared unless requested, so + * this file requests it before any header (and uses omp_get_wtime() with + * OpenMP, QueryPerformanceCounter() on Windows). + */ + +#if !defined(_OPENMP) && !defined(_WIN32) && !defined(_POSIX_C_SOURCE) +#define _POSIX_C_SOURCE 200809L +#endif + +#if defined(_OPENMP) +#include +#elif defined(_WIN32) +#include +#else +#include +#endif + +double +efpmd_wall_time(void) +{ +#if defined(_OPENMP) + return omp_get_wtime(); +#elif defined(_WIN32) + LARGE_INTEGER freq, count; + + QueryPerformanceFrequency(&freq); + QueryPerformanceCounter(&count); + return (double)count.QuadPart / (double)freq.QuadPart; +#else + struct timespec ts; + + clock_gettime(CLOCK_MONOTONIC, &ts); + return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; +#endif +} diff --git a/src/timer.c b/src/timer.c new file mode 100644 index 00000000..2f5fc89d --- /dev/null +++ b/src/timer.c @@ -0,0 +1,37 @@ +/* + * Wall clock time for the timing printouts. The library is compiled as strict + * C99, where the POSIX clock_gettime() is not declared unless requested, so + * this file requests it before any header (and uses omp_get_wtime() with + * OpenMP, QueryPerformanceCounter() on Windows). + */ + +#if !defined(_OPENMP) && !defined(_WIN32) && !defined(_POSIX_C_SOURCE) +#define _POSIX_C_SOURCE 200809L +#endif + +#if defined(_OPENMP) +#include +#elif defined(_WIN32) +#include +#else +#include +#endif + +double +efp_wall_time(void) +{ +#if defined(_OPENMP) + return omp_get_wtime(); +#elif defined(_WIN32) + LARGE_INTEGER freq, count; + + QueryPerformanceFrequency(&freq); + QueryPerformanceCounter(&count); + return (double)count.QuadPart / (double)freq.QuadPart; +#else + struct timespec ts; + + clock_gettime(CLOCK_MONOTONIC, &ts); + return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; +#endif +} diff --git a/src/util.c b/src/util.c index ef5e7cbf..f79e7202 100644 --- a/src/util.c +++ b/src/util.c @@ -25,21 +25,10 @@ */ #include -#include #include "private.h" #include "util.h" -/* monotonic wall clock time in seconds (for timing printouts) */ -double -efp_wall_time(void) -{ - struct timespec ts; - - clock_gettime(CLOCK_MONOTONIC, &ts); - return (double)ts.tv_sec + 1.0e-9 * (double)ts.tv_nsec; -} - int efp_skip_frag_pair(const struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) { diff --git a/src/util.h b/src/util.h index 57b88404..976be3ea 100644 --- a/src/util.h +++ b/src/util.h @@ -33,7 +33,7 @@ struct efp; struct frag; int efp_skip_frag_pair(const struct efp *, size_t, size_t); -double efp_wall_time(void); +double efp_wall_time(void); /* timer.c */ int efp_frag_pair_beyond_cutoff(const struct efp *, size_t, size_t); double efp_pair_cutoff(const struct efp *, size_t, size_t); struct swf efp_make_swf(const struct efp *, const struct frag *, From 1599b6733de1faae41d0558adba36fb153c7222c Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Mon, 19 Oct 2026 23:55:09 -0400 Subject: [PATCH 18/19] CI: pin einsums 1.1.5 with psi4 The conda-forge psi4 1.11 build (py310hb493b4b_1) allows einsums >=1.1.5,<1.2, but einsums 1.1.6 lacks einsums::random_engine, so "import psi4" failed in the MKL jobs (also on master). Checked on Linux: psi4 1.11 imports with einsums 1.1.5 and fails with 1.1.6. Co-Authored-By: Claude Opus 5.5 --- .github/workflows/ci.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 48f31561..9c691c17 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -296,7 +296,9 @@ jobs: # psi4 with MKL avail for qmefp test - name: Install Psi4 for QM/EFP testing if: ${{ matrix.cfg.blas == 'MKL' }} - run: conda install psi4 -c conda-forge + # einsums 1.1.6 lacks a symbol of the conda-forge psi4 1.11 build (import fails with + # undefined symbol einsums::random_engine); pin einsums until psi4 is rebuilt + run: conda install psi4 einsums=1.1.5 -c conda-forge - name: Test (pytest) -- unit tests Python bindings run: | From b2892a3ce3a131c9b74270e69633ee4972f33965 Mon Sep 17 00:00:00 2001 From: "Slipchenko, Lyudmila V" Date: Tue, 20 Oct 2026 00:01:52 -0400 Subject: [PATCH 19/19] CI: pin einsums only where psi4 uses it (not on Windows) There is no win-64 einsums package; psi4 on Windows does not depend on it. Co-Authored-By: Claude Opus 5.5 --- .github/workflows/ci.yml | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9c691c17..144ed59d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -297,8 +297,14 @@ jobs: - name: Install Psi4 for QM/EFP testing if: ${{ matrix.cfg.blas == 'MKL' }} # einsums 1.1.6 lacks a symbol of the conda-forge psi4 1.11 build (import fails with - # undefined symbol einsums::random_engine); pin einsums until psi4 is rebuilt - run: conda install psi4 einsums=1.1.5 -c conda-forge + # undefined symbol einsums::random_engine); pin einsums until psi4 is rebuilt. + # psi4 on Windows does not use einsums (no win-64 package). + run: | + if [[ "${{ runner.os }}" == "Windows" ]]; then + conda install psi4 -c conda-forge + else + conda install psi4 einsums=1.1.5 -c conda-forge + fi - name: Test (pytest) -- unit tests Python bindings run: |