diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 48f3156..144ed59 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -296,7 +296,15 @@ jobs: # psi4 with MKL avail for qmefp test - name: Install Psi4 for QM/EFP testing if: ${{ matrix.cfg.blas == 'MKL' }} - run: conda install psi4 -c conda-forge + # einsums 1.1.6 lacks a symbol of the conda-forge psi4 1.11 build (import fails with + # undefined symbol einsums::random_engine); pin einsums until psi4 is rebuilt. + # psi4 on Windows does not use einsums (no win-64 package). + run: | + if [[ "${{ 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: | diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..e73d656 --- /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`. diff --git a/CMakeLists.txt b/CMakeLists.txt index 6f12dbf..2788f4f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -184,11 +184,13 @@ set(raw_sources_list electerms.c int.c log.c + pairs.c parse.c pol.c poldirect.c stream.c swf.c + timer.c util.c xr.c ) diff --git a/efpmd/CMakeLists.txt b/efpmd/CMakeLists.txt index 810abfc..b8c7370 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.c b/efpmd/src/common.c index 8433584..2fb8e44 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/common.h b/efpmd/src/common.h index b1dce86..eb26dd9 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/energy.c b/efpmd/src/energy.c index 9c6de4e..24f387f 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/gtest.c b/efpmd/src/gtest.c index 9c54618..c19757a 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 7b23ccd..d7e2217 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); @@ -170,7 +171,10 @@ 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, "print_pairwise_geometry", true); cfg_add_bool(cfg, "symmetry", false); cfg_add_int(cfg, "special_fragment", -100); @@ -363,9 +367,11 @@ 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"), + .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"), @@ -408,11 +414,15 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) check_fail(efp_set_opts(efp, &opts)); + 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 = efpmd_wall_time(); + for (size_t i = 0; i < sys->n_frags; i++) check_fail(efp_add_fragment(efp, sys->frags[i].name)); @@ -430,6 +440,12 @@ 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, efpmd_wall_time() - t1); + } + /* // LVS: need to coordinate this function with update_fragment() in efp.c // copying atomic coordinates of fragments @@ -592,6 +608,8 @@ 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/efpmd/src/sp.c b/efpmd/src/sp.c index 0882c6d..48a3732 100644 --- a/efpmd/src/sp.c +++ b/efpmd/src/sp.c @@ -32,7 +32,13 @@ 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")) { + double t0 = efpmd_wall_time(); + + print_geometry(state->efp); + if (cfg_get_int(state->cfg, "print") > 0) + 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) print_geometry_pbc(state->efp,cfg_get_int(state->cfg, "ligand")); @@ -42,7 +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){ + double t0 = efpmd_wall_time(); + print_pair_energy(state); + if (cfg_get_int(state->cfg, "print") > 0) + 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 0000000..9fcbaab --- /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/disp.c b/src/disp.c index d8f1c61..a93492c 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_thread_stress(efp, &swf->dr, &force); } 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_thread_stress(efp, &swf->dr, &force); } 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_thread_stress(efp, &swf->dr, &force); } return energy; } @@ -290,10 +293,16 @@ 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, @@ -303,7 +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_thread_stress(efp, &swf.dr, &force); return energy * swf.swf; } } diff --git a/src/efp.c b/src/efp.c index bc24ecd..9a92a1f 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"); @@ -519,29 +537,40 @@ 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; -#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; - - for (size_t j = i + 1; j < i + 1 + cnt; j++) { - size_t fr_j = j % efp->n_frag; - double e_elec_tmp = 0.0, e_disp_tmp = 0.0, e_qq_tmp = 0.0; // special fragment - additional check on special terms @@ -558,8 +587,9 @@ 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; @@ -573,8 +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) { @@ -589,7 +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); @@ -600,7 +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) @@ -612,7 +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) @@ -623,7 +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) { @@ -631,7 +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) { @@ -639,8 +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; @@ -659,29 +891,59 @@ 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 fr_j=0; fr_jn_frag; fr_j++){ + 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; - 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 @@ -748,6 +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; @@ -1483,7 +1749,7 @@ 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); @@ -1624,8 +1890,16 @@ 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->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)); @@ -1703,6 +1977,8 @@ 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) { @@ -1710,6 +1986,50 @@ 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 */ + 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(); +#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) { @@ -1717,11 +2037,29 @@ efp_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->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; @@ -1740,6 +2078,8 @@ efp_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); } @@ -1747,10 +2087,19 @@ efp_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; @@ -1764,6 +2113,15 @@ 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); @@ -2397,7 +2755,9 @@ 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->pol_pt_frag); + free(efp->stress_thr); free(efp->pair_energies); free(efp->symmlist); free(efp); @@ -2455,7 +2815,7 @@ 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; } @@ -2544,14 +2904,11 @@ 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 * @@ -2658,11 +3015,24 @@ 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; @@ -2966,7 +3336,7 @@ efp_set_symmlist(struct efp *efp) { assert(efp); assert(efp->symmlist); - assert(efp->skiplist); + assert(efp->prepared); if (efp->opts.symmetry == 0) { @@ -3004,24 +3374,25 @@ 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); } @@ -3033,7 +3404,7 @@ 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"); } } */ @@ -3243,6 +3614,7 @@ 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 546b00a..ead4783 100644 --- a/src/efp.h +++ b/src/efp.h @@ -196,6 +196,17 @@ 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; + /** 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/elec.c b/src/elec.c index 600a7b3..f15943e 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_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 @@ -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_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 @@ -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_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 @@ -670,6 +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; @@ -683,7 +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); @@ -694,7 +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); @@ -705,7 +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, @@ -717,7 +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); @@ -735,7 +753,8 @@ 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_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 @@ -865,45 +884,23 @@ 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) @@ -1156,7 +1153,8 @@ 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_thread_stress(efp, &swf->dr, &force); // adding forces to atoms as well - clean this place later vec_t force2 = { @@ -1292,7 +1290,8 @@ 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_thread_stress(efp, &swf->dr, &force); } double energy_thresh = 0.1; if (efp->opts.print > 0) { @@ -1333,7 +1332,8 @@ 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_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 @@ -1389,7 +1389,8 @@ 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_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 0000000..d00ecf9 --- /dev/null +++ b/src/pairs.c @@ -0,0 +1,408 @@ +/*- + * 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; + /* 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 || 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) + list[count] = (uint32_t)j; + count++; + } + 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]; + + 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 && j != ligand && !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/parse.c b/src/parse.c index b53f03b..036a415 100644 --- a/src/parse.c +++ b/src/parse.c @@ -29,6 +29,7 @@ #include #include #include +#include #include "stream.h" #include "private.h" @@ -44,6 +45,8 @@ 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 @@ -89,6 +92,38 @@ 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 +134,20 @@ 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); @@ -139,9 +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)) { @@ -151,6 +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; } @@ -166,20 +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; @@ -227,17 +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); } @@ -281,16 +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); } @@ -349,16 +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); } @@ -424,16 +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); } @@ -484,7 +640,7 @@ 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 +702,7 @@ 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 +753,7 @@ 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 +804,8 @@ 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 +943,8 @@ 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 +1029,7 @@ 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 +1153,10 @@ 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 +1230,7 @@ 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; @@ -1234,26 +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); } @@ -1511,6 +1667,181 @@ 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) { @@ -1593,8 +1924,13 @@ 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); + 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/pol.c b/src/pol.c index 644a745..290e7c0 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 @@ -417,27 +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); } } @@ -446,16 +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); } } @@ -504,6 +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) { @@ -514,19 +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" @@ -543,6 +618,7 @@ compute_elec_field_crystal(struct efp *efp) } } } + free(unique_frag); return EFP_RESULT_SUCCESS; } @@ -556,7 +632,9 @@ 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 @@ -688,11 +766,15 @@ 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 && @@ -701,8 +783,9 @@ 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 */ @@ -735,22 +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 */ @@ -775,19 +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; @@ -804,6 +898,8 @@ compute_id_crystal(struct efp *efp, void *data) } } } + free(unique_frag); + free(nsymm_frag); } static double @@ -966,58 +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; } @@ -1045,8 +1153,12 @@ 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: @@ -1060,6 +1172,10 @@ 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); @@ -1072,6 +1188,8 @@ 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); @@ -1168,7 +1286,8 @@ 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; @@ -1274,7 +1393,8 @@ 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_thread_stress(efp, &swf.dr, &force); // normal case if (not_torch_elpot) { @@ -1334,7 +1454,8 @@ 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_thread_stress(efp, &swf.dr, &force); // normal case if (not_torch_elpot) { @@ -1353,7 +1474,8 @@ 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_thread_stress(efp, &swf.dr, &force); } /* induced dipole - ab initio nuclei */ @@ -1375,13 +1497,19 @@ 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 @@ -1398,8 +1526,12 @@ 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 { @@ -1441,7 +1573,9 @@ 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; @@ -1531,7 +1665,9 @@ 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 0e4a6d0..9fd17ea 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" @@ -58,6 +63,10 @@ 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 +205,12 @@ 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; + /* 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 */ @@ -210,6 +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; @@ -243,6 +264,8 @@ 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; @@ -291,8 +314,35 @@ 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; + + /* 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; + 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; @@ -304,4 +354,62 @@ 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/terms.h b/src/terms.h index 9d97c5d..21736de 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/src/timer.c b/src/timer.c new file mode 100644 index 0000000..2f5fc89 --- /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 d7eec95..f79e720 100644 --- a/src/util.c +++ b/src/util.c @@ -32,17 +32,36 @@ 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); +} + +/* 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, + size_t fr_j_idx) +{ if (!efp->opts.enable_cutoff) return 0; 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) { @@ -104,8 +123,16 @@ 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; @@ -416,10 +443,15 @@ 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/src/util.h b/src/util.h index 0a29751..976be3e 100644 --- a/src/util.h +++ b/src/util.h @@ -33,6 +33,9 @@ struct efp; struct frag; int efp_skip_frag_pair(const struct efp *, size_t, size_t); +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 *, const struct frag *, int); int efp_check_rotation_matrix(const mat_t *); diff --git a/src/xr.c b/src/xr.c index b5c1ebe..058e8c6 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_thread_stress(efp, &swf->dr, &force); } 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_thread_stress(efp, &swf->dr, &force); } 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_thread_stress(efp, &swf.dr, &force); free(s); free(ds); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index cd42dce..626f0b1 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -44,11 +44,21 @@ 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_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() + 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 @@ -56,6 +66,8 @@ foreach(test_name disp_2b disp_3a disp_3b + disp_no_lmo_1a + disp_no_lmo_1b efield elec_1a elec_1b @@ -67,17 +79,31 @@ foreach(test_name elpot elpot_frag grad_1 + heavy_pair_1 hess_1 lj_1 + ligand_cutoff_1 + ligand_cutoff_2 lj_2 md_1 md_2 md_3 + nbr_1 + nbr_2 opt_1 pairwise_0 pairwise_1 pairwise_2 + pairwise_ligand_1 pairwise_x + parse_labels_1a + parse_labels_1b + parse_labels_2a + parse_labels_2b + parse_labels_3a + parse_labels_3b + parse_labels_4a + parse_labels_4b pbc_1 pbc_2 pol_1a @@ -105,6 +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/bo_labels_1a.in b/tests/bo_labels_1a.in new file mode 100644 index 0000000..18a2ec0 --- /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 0000000..58160df --- /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 0000000..4ca1b1b --- /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 0000000..19ddf0d --- /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 new file mode 100644 index 0000000..cf3bbdb --- /dev/null +++ b/tests/disp_no_lmo_1a.in @@ -0,0 +1,22 @@ +# 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 +# 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 +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 0000000..45b20c9 --- /dev/null +++ b/tests/disp_no_lmo_1b.in @@ -0,0 +1,22 @@ +# 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 +# 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 +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 0000000..3ef3ebd --- /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 > + 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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/h2o_shuffled.efp b/tests/h2o_shuffled.efp new file mode 100644 index 0000000..f6d9850 --- /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 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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/heavy_pair_1.in b/tests/heavy_pair_1.in new file mode 100644 index 0000000..e7662c9 --- /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/ligand_cutoff_1.in b/tests/ligand_cutoff_1.in new file mode 100644 index 0000000..36d7e6f --- /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 0000000..cfedba8 --- /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 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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 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 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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 diff --git a/tests/pairwise_ligand_1.in b/tests/pairwise_ligand_1.in new file mode 100644 index 0000000..ad85f53 --- /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 diff --git a/tests/parse_labels_1a.in b/tests/parse_labels_1a.in new file mode 100644 index 0000000..3de8606 --- /dev/null +++ b/tests/parse_labels_1a.in @@ -0,0 +1,24 @@ +# 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 +# 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 +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 0000000..436d215 --- /dev/null +++ b/tests/parse_labels_1b.in @@ -0,0 +1,24 @@ +# 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 +# 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 +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 0000000..f189b39 --- /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 0000000..fa2fd08 --- /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 0000000..810a2ce --- /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 0000000..36835cf --- /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/parse_labels_4a.in b/tests/parse_labels_4a.in new file mode 100644 index 0000000..04a2387 --- /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 0000000..de0324b --- /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/pentacene_2x.efp b/tests/pentacene_2x.efp new file mode 100644 index 0000000..dfb9a18 --- /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 ... 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-0.0000277093 0.4973092006 +CT50-494.2951524834 -1.8678875057 -0.5606660186 +CT51-505.7059266315 1.8695111575 -0.5599657905 + STOP +SCREEN2 (FROM VDWSCL= 0.700) + A01CXXXX 1.000000000 7.445343717 + A02CXXXX 1.000000000 4.244618830 + A03CXXXX 1.000000000 4.144712020 + A04CXXXX 1.000000000 4.124676056 + A05CXXXX 1.000000000 4.108260121 + A06CXXXX 1.000000000 7.147997508 + A07CXXXX 1.000000000 10.000000000 + A08CXXXX 1.000000000 7.901501812 + A09CXXXX 1.000000000 7.784907937 + A10CXXXX 1.000000000 10.000000000 + A11CXXXX 1.000000000 9.423436590 + A12CXXXX 1.000000000 10.000000000 + A13CXXXX 1.000000000 2.521269108 + A14CXXXX 1.000000000 10.000000000 + A15CXXXX 1.000000000 8.461141811 + A16CXXXX 1.000000000 9.056096145 + A17CXXXX 1.000000000 8.906812213 + A18CXXXX 1.000000000 8.107028962 + A19CXXXX 1.000000000 4.775632024 + A20CXXXX 1.000000000 6.460245667 + A21CXXXX 1.000000000 6.232467530 + A22CXXXX 1.000000000 4.765338015 + A23HXXXX 1.000000000 1.082909343 + A24HXXXX 1.000000000 0.945678290 + A25HXXXX 1.000000000 0.923841112 + A26HXXXX 1.000000000 1.063336119 + A27HXXXX 1.000000000 0.991384738 + A28HXXXX 1.000000000 1.087441925 + A29HXXXX 1.000000000 1.048211607 + A30HXXXX 1.000000000 0.943677260 + A31HXXXX 1.000000000 0.888696506 + A32HXXXX 1.000000000 0.998056395 + A33HXXXX 1.000000000 1.500000000 + A34HXXXX 1.000000000 1.500000000 + A35HXXXX 1.000000000 0.979360123 + A36HXXXX 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 +STOP +SCREEN (FROM VDWSCL= 0.700) + A01CXXXX 1.000000000 1.281854378 + A02CXXXX 1.000000000 0.239591551 + A03CXXXX 1.000000000 0.771004063 + A04CXXXX 1.000000000 0.724700835 + A05CXXXX 1.000000000 0.269269155 + A06CXXXX 1.000000000 1.275671590 + A07CXXXX 1.000000000 2.214073901 + A08CXXXX 1.000000000 10.000000000 + A09CXXXX 1.000000000 10.000000000 + A10CXXXX 1.000000000 10.000000000 + A11CXXXX 1.000000000 2.131580530 + A12CXXXX 1.000000000 10.000000000 + A13CXXXX 1.000000000 10.000000000 + A14CXXXX 1.000000000 2.717323418 + A15CXXXX 1.000000000 2.194853480 + A16CXXXX 1.000000000 10.000000000 + A17CXXXX 1.000000000 10.000000000 + A18CXXXX 1.000000000 2.105192424 + A19CXXXX 1.000000000 1.028378093 + A20CXXXX 1.000000000 0.303697439 + A21CXXXX 1.000000000 0.233806002 + A22CXXXX 1.000000000 0.881753715 + A23HXXXX 1.000000000 0.368097915 + A24HXXXX 1.000000000 10.000000000 + A25HXXXX 1.000000000 10.000000000 + A26HXXXX 1.000000000 0.498569269 + A27HXXXX 1.000000000 10.000000000 + A28HXXXX 1.000000000 10.000000000 + A29HXXXX 1.000000000 10.000000000 + A30HXXXX 1.000000000 10.000000000 + A31HXXXX 1.000000000 0.205665025 + A32HXXXX 1.000000000 0.261208015 + A33HXXXX 1.000000000 0.174926236 + A34HXXXX 1.000000000 0.338687261 + A35HXXXX 1.000000000 0.204336821 + A36HXXXX 1.000000000 10.000000000 + BO21 1.000000000 0.253241711 + BO32 1.000000000 0.120046536 + BO43 1.000000000 0.338687261 + BO54 1.000000000 0.153854135 + BO61 1.000000000 0.338687261 + BO65 1.000000000 0.316605473 + BO81 1.000000000 0.338687261 + BO87 1.000000000 0.338687261 + BO96 1.000000000 0.338687261 + BO107 1.000000000 0.338687261 + BO109 1.000000000 0.338687261 + BO127 1.000000000 10.000000000 + BO1211 1.000000000 0.396069203 + BO1310 1.000000000 0.514346764 + BO1411 1.000000000 0.338687261 + BO1413 1.000000000 0.259759166 + BO1611 1.000000000 0.338687261 + BO1615 1.000000000 0.338687261 + BO1714 1.000000000 0.338687261 + BO1815 1.000000000 0.338687261 + BO1817 1.000000000 0.338687261 + BO2015 1.000000000 0.174061246 + BO2019 1.000000000 0.220181864 + BO2118 1.000000000 0.172676757 + BO2219 1.000000000 0.338687261 + BO2221 1.000000000 0.338687261 + BO2319 1.000000000 10.000000000 + BO2420 1.000000000 10.000000000 + BO2521 1.000000000 10.000000000 + 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/symm_2.in b/tests/symm_2.in index 05ddbf5..d5c034e 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 0609183..4aa74a0 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 8bfab8e..0e20c9f 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/symm_classes_a.in b/tests/symm_classes_a.in new file mode 100644 index 0000000..93c668e --- /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 0000000..6e2929e --- /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 diff --git a/tests/tools/make_parse_test_fragments.py b/tests/tools/make_parse_test_fragments.py new file mode 100644 index 0000000..9d60448 --- /dev/null +++ b/tests/tools/make_parse_test_fragments.py @@ -0,0 +1,352 @@ +#!/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. +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_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. +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 + 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 += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def pentacene_3x(src, dst): + head, secs = read_sections(src) + shifts = [(0.0, 0.0, 0.0), (0.0, 0.0, -15.0), (0.0, 0.0, 15.0)] + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][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 += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def pentacene_shift(src, dst): + head, secs = read_sections(src) + d = (-500.0, 0.0, 0.0) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][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 += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def h2o_shuffled(src, dst): + head, secs = read_sections(src) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][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 += [' $END', ''] + open(dst, 'w').write('\n'.join(out)) + + +def h2o_dipquad(src, dst): + head, secs = read_sections(src) + out = head[:] + out[[k for k, l in enumerate(out) if l.strip().startswith('$')][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 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__))) + 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')) + 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__': + main()