From f6680861a087e3b7b36eba1af31e7c2ceaf219fe Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Wed, 25 May 2022 17:27:12 +0200 Subject: [PATCH 001/159] BUGFIX: bad array length: initialize maximum number of neighbours with max_jnum=0 --- src/ML-PACE/pair_pace.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 11e8a659a5..199bfe64ab 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -155,7 +155,7 @@ void PairPACE::compute(int eflag, int vflag) // they are disregarded anyway //determine the maximum number of neighbours - int max_jnum = -1; + int max_jnum = 0; int nei = 0; for (ii = 0; ii < list->inum; ii++) { i = ilist[ii]; From 2085c10002e1924f2a4f84ac51a2983a3bd11f41 Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Wed, 25 May 2022 17:56:24 +0200 Subject: [PATCH 002/159] update version of lib-pace to v.2021.10.25.fix2 --- cmake/Modules/Packages/ML-PACE.cmake | 4 ++-- lib/pace/Install.py | 5 +++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 9f25c9baa1..04ddeed6f2 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "e0572de57039d4afedefb25707b6ceae" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/lib/pace/Install.py b/lib/pace/Install.py index c59c249657..165b90774e 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -15,7 +15,7 @@ from install_helpers import fullpath, geturl, checkmd5sum # settings thisdir = fullpath('.') -version = 'v.2021.10.25.fix' +version = 'v.2021.10.25.fix2' # known checksums for different PACE versions. used to validate the download. checksums = { \ @@ -23,7 +23,8 @@ checksums = { \ 'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5', 'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', - 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae' + 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', + 'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12' } From 1ae62793ebeb62182452935ca45b6e1586c416f0 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 13:12:50 +0200 Subject: [PATCH 003/159] src/MANYBODY/pair_sw.h: made read_file(char *) virtual to allow overriding --- src/MANYBODY/pair_sw.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 84088926b1..8bae7e5282 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -55,7 +55,7 @@ class PairSW : public Pair { void settings(int, char **) override; virtual void allocate(); - void read_file(char *); + virtual void read_file(char *); virtual void setup_params(); void twobody(Param *, double, double &, int, double &); virtual void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, From 1cfba3d8bbdd418d06c86a01e955e9d678645ea8 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 13:21:47 +0200 Subject: [PATCH 004/159] src/MANYBODY/pair_sw_3b_table.h, src/MANYBODY/pair_sw_3b_table.cpp: added pair style sw/3b/table which is a modification of the SW pair style with tabulated angular potentials --- src/MANYBODY/pair_sw_3b_table.cpp | 783 ++++++++++++++++++++++++++++++ src/MANYBODY/pair_sw_3b_table.h | 127 +++++ 2 files changed, 910 insertions(+) create mode 100644 src/MANYBODY/pair_sw_3b_table.cpp create mode 100644 src/MANYBODY/pair_sw_3b_table.h diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp new file mode 100644 index 0000000000..d9ef723123 --- /dev/null +++ b/src/MANYBODY/pair_sw_3b_table.cpp @@ -0,0 +1,783 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Christoph Scherer (MPIP Mainz) + scherer@mpip-mainz.mpg.de +------------------------------------------------------------------------- */ + +#include "pair_sw_3b_table.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "table_file_reader.h" +#include "potential_file_reader.h" + +#include +#include + + +using namespace LAMMPS_NS; + +using MathConst::DEG2RAD; +using MathConst::MY_PI; +using MathConst::RAD2DEG; + +#define DELTA 4 + +enum { LINEAR, SPLINE }; + +#define SMALL 0.001 +#define TINY 1.E-10 + +/* ---------------------------------------------------------------------- */ + +PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; + unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); + + params = nullptr; + extended_params = nullptr; + + maxshort = 10; + neighshort = nullptr; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairSW3BTable::~PairSW3BTable() +{ + if (copymode) return; + + for (int m = 0; m < nparams; m++) free_param(&extended_params[m]); // free_param will call free_table + memory->destroy(params); + memory->destroy(extended_params); + memory->destroy(elem3param); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(neighshort); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::compute(int eflag, int vflag) +{ + int i,j,k,ii,jj,kk,inum,jnum,jnumm1; + int itype,jtype,ktype,ijparam,ikparam,ijkparam; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,rsq1,rsq2; + double delr1[3],delr2[3],fj[3],fk[3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double fxtmp,fytmp,fztmp; + + // loop over full neighbor list of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + itype = map[type[i]]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fxtmp = fytmp = fztmp = 0.0; + + // two-body interactions, skip half of them + + jlist = firstneigh[i]; + jnum = numneigh[i]; + int numshort = 0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + if (rsq >= params[ijparam].cutsq) { + continue; + } else { + neighshort[numshort++] = j; + if (numshort >= maxshort) { + maxshort += maxshort/2; + memory->grow(neighshort,maxshort,"pair:neighshort"); + } + } + + jtag = tag[j]; + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + twobody(¶ms[ijparam],rsq,fpair,eflag,evdwl); + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + + jnumm1 = numshort - 1; + + for (jj = 0; jj < jnumm1; jj++) { + j = neighshort[jj]; + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + delr1[0] = x[j][0] - xtmp; + delr1[1] = x[j][1] - ytmp; + delr1[2] = x[j][2] - ztmp; + rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + + double fjxtmp,fjytmp,fjztmp; + fjxtmp = fjytmp = fjztmp = 0.0; + + for (kk = jj+1; kk < numshort; kk++) { + k = neighshort[kk]; + ktype = map[type[k]]; + ikparam = elem3param[itype][ktype][ktype]; + ijkparam = elem3param[itype][jtype][ktype]; + + delr2[0] = x[k][0] - xtmp; + delr2[1] = x[k][1] - ytmp; + delr2[2] = x[k][2] - ztmp; + rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + + threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], &extended_params[ijkparam], + rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); + + fxtmp -= fj[0] + fk[0]; + fytmp -= fj[1] + fk[1]; + fztmp -= fj[2] + fk[2]; + fjxtmp += fj[0]; + fjytmp += fj[1]; + fjztmp += fj[2]; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + + if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); + } + f[j][0] += fjxtmp; + f[j][1] += fjytmp; + f[j][2] += fjztmp; + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::read_file(char *file) +{ + memory->sfree(params); + params = nullptr; + memory->sfree(extended_params); + extended_params = nullptr; + nparams = maxparam = 0; + + // open file on proc 0 + + if (comm->me == 0) { + PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); + char *line; + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); + + while ((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); + + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; + + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), + "pair:extended_params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].epsilon = values.next_double(); + params[nparams].sigma = values.next_double(); + params[nparams].littlea = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].costheta = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].powerp = values.next_double(); + params[nparams].powerq = values.next_double(); + params[nparams].tol = values.next_double(); + + // read parameters of angle table + std::string tablename_string = values.next_string(); + extended_params[nparams].tablenamelength = tablename_string.length()+1; + memory->create(extended_params[nparams].tablename, extended_params[nparams].tablenamelength, "extended_params.tablename"); + for (int x = 0; x < extended_params[nparams].tablenamelength; ++x) { + extended_params[nparams].tablename[x] = tablename_string[x]; + } + std::string keyword_string = values.next_string(); + extended_params[nparams].keywordlength = keyword_string.length()+1; + memory->create(extended_params[nparams].keyword, extended_params[nparams].keywordlength, "extended_params.keyword"); + for (int x = 0; x < extended_params[nparams].keywordlength; ++x) { + extended_params[nparams].keyword[x] = keyword_string[x]; + } + std::string tablestyle_string = values.next_string(); + char *tablestyle; + memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); + for (int x = 0; x < (tablestyle_string.length()+1); ++x) { + tablestyle[x] = tablestyle_string[x]; + } + if (strcmp(tablestyle,"linear") == 0) extended_params[nparams].tabstyle = LINEAR; + else if (strcmp(tablestyle,"spline") == 0) extended_params[nparams].tabstyle = SPLINE; + else error->all(FLERR,"Unknown table style of angle table file"); + extended_params[nparams].tablength = values.next_int(); + + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (unit_convert) { + params[nparams].epsilon *= conversion_factor; + } + + if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || + params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || + params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || + params[nparams].powerq < 0.0 || params[nparams].tol < 0.0 || + extended_params[nparams].tabstyle < 0.0 || extended_params[nparams].tablength < 0.0) + error->one(FLERR,"Illegal Stillinger-Weber parameter"); + + nparams++; + } + } + + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if (comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), "pair:extended_params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); + MPI_Bcast(extended_params, maxparam*sizeof(Param_Extension), MPI_BYTE, 0, world); + + // for each set of parameters, broadcast table name and keyword and read angle table + for (int m = 0; m < nparams; ++m){ + if (comm->me != 0) { + memory->create(extended_params[m].tablename, extended_params[m].tablenamelength, "extended_params.tablename"); + } + MPI_Bcast(&extended_params[m].tablename, extended_params[m].tablenamelength, MPI_CHAR, 0, world); + if (comm->me != 0) { + memory->create(extended_params[m].keyword, extended_params[m].keywordlength, "extended_params.keyword"); + } + MPI_Bcast(&extended_params[m].keyword, extended_params[m].keywordlength, MPI_CHAR, 0, world); + + // initialize angtable + memory->create(extended_params[m].angtable,1,"extended_params:angtable"); + null_table(extended_params[m].angtable); + + // call read_table to read corresponding tabulated angle file (only called by process 0) + if (comm->me == 0) read_table(extended_params[m].angtable,extended_params[m].tablename,extended_params[m].keyword); + + // broadcast read in angtable to all processes + bcast_table(extended_params[m].angtable); + + // the following table manipulations are done in all processes + // error check on table parameters + if (extended_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length"); + + // error check on parameter range of angle table + double alo,ahi; + alo = extended_params[m].angtable->afile[0]; + ahi = extended_params[m].angtable->afile[extended_params[m].angtable->ninput-1]; + if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY) + error->all(FLERR,"Angle table must range from 0 to 180 degrees"); + + // convert theta from degrees to radians + for (int i = 0; i < extended_params[m].angtable->ninput; ++i){ + extended_params[m].angtable->afile[i] *= MY_PI/180.0; + extended_params[m].angtable->ffile[i] *= 180.0/MY_PI; + } + + // spline read-in table and compute a,e,f vectors within table + spline_table(extended_params[m].angtable); + // compute_table needs parameter params[m].length for this specific interaction as + // read in value length from .sw file can be different from value in angle table file + compute_table(extended_params[m].angtable,extended_params[m].tablength); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, Param_Extension *extended_paramijk, + double rsq1, double rsq2, + double *delr1, double *delr2, + double *fj, double *fk, int eflag, double &eng) +{ + double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1; + double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2; + double rinv12,cs,facexp; + double ftheta,facradtable,frad1table,frad2table,var; + double acosprime,gradj1,gradj2,gradk1,gradk2,fprimetheta; + + r1 = sqrt(rsq1); + rinvsq1 = 1.0/rsq1; + rainv1 = 1.0/(r1 - paramij->cut); + gsrainv1 = paramij->sigma_gamma * rainv1; + gsrainvsq1 = gsrainv1*rainv1/r1; + expgsrainv1 = exp(gsrainv1); + + r2 = sqrt(rsq2); + rinvsq2 = 1.0/rsq2; + rainv2 = 1.0/(r2 - paramik->cut); + gsrainv2 = paramik->sigma_gamma * rainv2; + gsrainvsq2 = gsrainv2*rainv2/r2; + expgsrainv2 = exp(gsrainv2); + + facexp = expgsrainv1*expgsrainv2; + + rinv12 = 1.0/(r1*r2); + cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12; + + var = acos(cs); + + // look up energy (f(theta), ftheta) and force (df(theta)/dtheta, fprimetheta) at + // angle theta (var) in angle table belonging to parameter set paramijk + uf_lookup(extended_paramijk, var, ftheta, fprimetheta); + + acosprime = 1.0 / (sqrt(1 - cs*cs ) ); + + facradtable = facexp*ftheta; + frad1table = facradtable*gsrainvsq1; + frad2table = facradtable*gsrainvsq2; + gradj1 = acosprime * cs * rinvsq1 * facexp * fprimetheta; + gradj2 = acosprime * rinv12 * facexp * fprimetheta; + gradk1 = acosprime * cs * rinvsq2 * facexp * fprimetheta; + gradk2 = acosprime * rinv12 * facexp * fprimetheta; + + fj[0] = delr1[0]*(frad1table+gradj1)-delr2[0]*gradj2; + fj[1] = delr1[1]*(frad1table+gradj1)-delr2[1]*gradj2; + fj[2] = delr1[2]*(frad1table+gradj1)-delr2[2]*gradj2; + + fk[0] = delr2[0]*(frad2table+gradk1)-delr1[0]*gradk2; + fk[1] = delr2[1]*(frad2table+gradk1)-delr1[1]*gradk2; + fk[2] = delr2[2]*(frad2table+gradk1)-delr1[2]*gradk2; + + if (eflag) eng = facradtable; +} + +/* ---------------------------------------------------------------------- + read table file, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairSW3BTable::read_table(Table *tb, char *file, char *keyword) +{ + TableFileReader reader(lmp, file, "angle"); + + char *line = reader.find_section_start(keyword); + + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } + + // read args on 2nd line of section + // allocate table arrays for file values + + line = reader.next_line(); + param_extract(tb, line); + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); + + // read a,e,f table values from file + + int cerror = 0; + reader.skip_line(); + for (int i = 0; i < tb->ninput; i++) { + line = reader.next_line(4); + try { + ValueTokenizer values(line); + values.next_int(); + tb->afile[i] = values.next_double(); + tb->efile[i] = values.next_double(); + tb->ffile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + + // warn if data was read incompletely, e.g. columns were missing + + if (cerror) + error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, + tb->ninput); +} + +/* ---------------------------------------------------------------------- + build spline representation of e,f over entire range of read-in table + this function sets these values in e2file,f2file +------------------------------------------------------------------------- */ + +void PairSW3BTable::spline_table(Table *tb) +{ + memory->create(tb->e2file, tb->ninput, "angle:e2file"); + memory->create(tb->f2file, tb->ninput, "angle:f2file"); + + double ep0 = -tb->ffile[0]; + double epn = -tb->ffile[tb->ninput - 1]; + spline(tb->afile, tb->efile, tb->ninput, ep0, epn, tb->e2file); + + if (tb->fpflag == 0) { + tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->afile[1] - tb->afile[0]); + tb->fphi = (tb->ffile[tb->ninput - 1] - tb->ffile[tb->ninput - 2]) / + (tb->afile[tb->ninput - 1] - tb->afile[tb->ninput - 2]); + } + + double fp0 = tb->fplo; + double fpn = tb->fphi; + spline(tb->afile, tb->ffile, tb->ninput, fp0, fpn, tb->f2file); +} + +/* ---------------------------------------------------------------------- + compute a,e,f vectors from splined values +------------------------------------------------------------------------- */ + +void PairSW3BTable::compute_table(Table *tb,int length) +{ + // delta = table spacing in angle for N-1 bins + + int tlm1 = length - 1; + tb->delta = MY_PI / tlm1; + tb->invdelta = 1.0 / tb->delta; + tb->deltasq6 = tb->delta * tb->delta / 6.0; + + // N-1 evenly spaced bins in angle from 0 to PI + // ang,e,f = value at lower edge of bin + // de,df values = delta values of e,f + // ang,e,f are N in length so de,df arrays can compute difference + + memory->create(tb->ang, length, "angle:ang"); + memory->create(tb->e, length, "angle:e"); + memory->create(tb->de, length, "angle:de"); + memory->create(tb->f, length, "angle:f"); + memory->create(tb->df, length, "angle:df"); + memory->create(tb->e2, length, "angle:e2"); + memory->create(tb->f2, length, "angle:f2"); + + double a; + for (int i = 0; i < length; i++) { + a = i * tb->delta; + tb->ang[i] = a; + tb->e[i] = splint(tb->afile, tb->efile, tb->e2file, tb->ninput, a); + tb->f[i] = splint(tb->afile, tb->ffile, tb->f2file, tb->ninput, a); + } + + for (int i = 0; i < tlm1; i++) { + tb->de[i] = tb->e[i + 1] - tb->e[i]; + tb->df[i] = tb->f[i + 1] - tb->f[i]; + } + // get final elements from linear extrapolation + tb->de[tlm1] = 2.0 * tb->de[tlm1 - 1] - tb->de[tlm1 - 2]; + tb->df[tlm1] = 2.0 * tb->df[tlm1 - 1] - tb->df[tlm1 - 2]; + + double ep0 = -tb->f[0]; + double epn = -tb->f[tlm1]; + spline(tb->ang, tb->e, length, ep0, epn, tb->e2); + spline(tb->ang, tb->f, length, tb->fplo, tb->fphi, tb->f2); +} + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 +------------------------------------------------------------------------- */ + +void PairSW3BTable::bcast_table(Table *tb) +{ + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); + + int me; + MPI_Comm_rank(world, &me); + if (me > 0) { + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); + } + + MPI_Bcast(tb->afile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->ffile, tb->ninput, MPI_DOUBLE, 0, world); + + MPI_Bcast(&tb->fpflag, 1, MPI_INT, 0, world); + if (tb->fpflag) { + MPI_Bcast(&tb->fplo, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->fphi, 1, MPI_DOUBLE, 0, world); + } + MPI_Bcast(&tb->theta0, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::null_table(Table *tb) +{ + tb->afile = tb->efile = tb->ffile = nullptr; + tb->e2file = tb->f2file = nullptr; + tb->ang = tb->e = tb->de = nullptr; + tb->f = tb->df = tb->e2 = tb->f2 = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::free_table(Table *tb) +{ + memory->destroy(tb->afile); + memory->destroy(tb->efile); + memory->destroy(tb->ffile); + memory->destroy(tb->e2file); + memory->destroy(tb->f2file); + + memory->destroy(tb->ang); + memory->destroy(tb->e); + memory->destroy(tb->de); + memory->destroy(tb->f); + memory->destroy(tb->df); + memory->destroy(tb->e2); + memory->destroy(tb->f2); +} + +/* ---------------------------------------------------------------------- */ + +void PairSW3BTable::free_param(Param_Extension *pm) +{ + // call free_table to destroy associated angle table + free_table(pm->angtable); + // then destroy associated angle table + memory->sfree(pm->angtable); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value FP fplo fphi EQ theta0 + N is required, other params are optional + + only called by read_table, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairSW3BTable::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->fpflag = 0; + tb->theta0 = MY_PI; + + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "FP") { + tb->fpflag = 1; + tb->fplo = values.next_double(); + tb->fphi = values.next_double(); + tb->fplo *= RAD2DEG * RAD2DEG; + tb->fphi *= RAD2DEG * RAD2DEG; + } else if (word == "EQ") { + tb->theta0 = DEG2RAD * values.next_double(); + } else { + error->one(FLERR, "Invalid keyword in angle table parameters"); + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (tb->ninput == 0) error->one(FLERR, "Angle table parameters did not set N"); +} + +/* ---------------------------------------------------------------------- + spline and splint routines modified from Numerical Recipes +------------------------------------------------------------------------- */ + +void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) +{ + int i, k; + double p, qn, sig, un; + double *u = new double[n]; + + if (yp1 > 0.99e300) + y2[0] = u[0] = 0.0; + else { + y2[0] = -0.5; + u[0] = (3.0 / (x[1] - x[0])) * ((y[1] - y[0]) / (x[1] - x[0]) - yp1); + } + for (i = 1; i < n - 1; i++) { + sig = (x[i] - x[i - 1]) / (x[i + 1] - x[i - 1]); + p = sig * y2[i - 1] + 2.0; + y2[i] = (sig - 1.0) / p; + u[i] = (y[i + 1] - y[i]) / (x[i + 1] - x[i]) - (y[i] - y[i - 1]) / (x[i] - x[i - 1]); + u[i] = (6.0 * u[i] / (x[i + 1] - x[i - 1]) - sig * u[i - 1]) / p; + } + if (ypn > 0.99e300) + qn = un = 0.0; + else { + qn = 0.5; + un = (3.0 / (x[n - 1] - x[n - 2])) * (ypn - (y[n - 1] - y[n - 2]) / (x[n - 1] - x[n - 2])); + } + y2[n - 1] = (un - qn * u[n - 2]) / (qn * y2[n - 2] + 1.0); + for (k = n - 2; k >= 0; k--) y2[k] = y2[k] * y2[k + 1] + u[k]; + + delete[] u; +} +/* ---------------------------------------------------------------------- */ + +double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double x) +{ + int klo, khi, k; + double h, b, a, y; + + klo = 0; + khi = n - 1; + while (khi - klo > 1) { + k = (khi + klo) >> 1; + if (xa[k] > x) + khi = k; + else + klo = k; + } + h = xa[khi] - xa[klo]; + a = (xa[khi] - x) / h; + b = (x - xa[klo]) / h; + y = a * ya[klo] + b * ya[khi] + + ((a * a * a - a) * y2a[klo] + (b * b * b - b) * y2a[khi]) * (h * h) / 6.0; + return y; +} + +/* ---------------------------------------------------------------------- + calculate potential u and force f at angle x +------------------------------------------------------------------------- */ + +void PairSW3BTable::uf_lookup(Param_Extension *pm, double x, double &u, double &f) +{ + if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } + + double fraction,a,b; + + // invdelta is based on tablength-1 + int itable = static_cast(x * pm->angtable->invdelta); + if (itable < 0) itable = 0; + if (itable >= pm->tablength) itable = pm->tablength - 1; + + if (pm->tabstyle == LINEAR) { + fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + u = pm->angtable->e[itable] + fraction*pm->angtable->de[itable]; + f = pm->angtable->f[itable] + fraction*pm->angtable->df[itable]; + } else if (pm->tabstyle == SPLINE) { + fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + + b = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + a = 1.0 - b; + u = a * pm->angtable->e[itable] + b * pm->angtable->e[itable+1] + + ((a * a * a - a) * pm->angtable->e2[itable] + (b * b * b - b) * pm->angtable->e2[itable+1]) * + pm->angtable->deltasq6; + f = a * pm->angtable->f[itable] + b * pm->angtable->f[itable+1] + + ((a * a * a - a) * pm->angtable->f2[itable] + (b * b * b - b) * pm->angtable->f2[itable+1]) * + pm->angtable->deltasq6; + } +} diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_3b_table.h new file mode 100644 index 0000000000..3f537d432c --- /dev/null +++ b/src/MANYBODY/pair_sw_3b_table.h @@ -0,0 +1,127 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(sw/3b/table,PairSW3BTable); +// clang-format on +#else + +#ifndef LMP_PAIR_SW_3B_TABLE_H +#define LMP_PAIR_SW_3B_TABLE_H + +#include "pair_sw.h" + +namespace LAMMPS_NS { + +class PairSW3BTable : public PairSW { + public: + PairSW3BTable(class LAMMPS *); + ~PairSW3BTable() override; + void compute(int, int) override; + + static constexpr int NPARAMS_PER_LINE = 18; + + // use struct Table from class AngleTable + struct Table { + int ninput, fpflag; + double fplo, fphi, theta0; + double *afile, *efile, *ffile; + double *e2file, *f2file; + double delta, invdelta, deltasq6; + double *ang, *e, *de, *f, *df, *e2, *f2; + }; + + struct Param_Extension { + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle,tablength; // length of interpolation table (not ninput) and style + Table *angtable; // angle table + }; + + protected: + Param_Extension *extended_params; // parameter set for an I-J-K interaction + + void read_file(char *) override; + void threebody(Param *, Param *, Param *, Param_Extension*, double, double, double *, double *, double *, + double *, int, double &); + + void read_table(Table *, char *, char *); + void spline_table(Table *); + void compute_table(Table *,int length); + void bcast_table(Table *); + void null_table(Table *); + void free_table(Table *); + void free_param(Param_Extension *); + void param_extract(Table *, char *); + void spline(double *, double *, int, double, double, double *); + double splint(double *, double *, double *, int, double); + void uf_lookup(Param_Extension *, double, double &, double &); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style Stillinger-Weber requires atom IDs + +This is a requirement to use the SW potential. + +E: Pair style Stillinger-Weber requires newton pair on + +See the newton command. This is a restriction to use the SW +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open Stillinger-Weber potential file %s + +The specified SW potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in Stillinger-Weber potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Stillinger-Weber parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file has more than one entry for the same element. + +E: Potential file is missing an entry + +The potential file does not have a needed entry. + +*/ From 0e114b10415ffd682937c91bb91c412ac7c3e9f6 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 13:35:40 +0200 Subject: [PATCH 005/159] doc/src/pair_sw_3b_table.rst: documentation for added pair style sw/3b/table --- doc/src/pair_sw_3b_table.rst | 309 +++++++++++++++++++++++++++++++++++ 1 file changed, 309 insertions(+) create mode 100644 doc/src/pair_sw_3b_table.rst diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst new file mode 100644 index 0000000000..6ee13eb095 --- /dev/null +++ b/doc/src/pair_sw_3b_table.rst @@ -0,0 +1,309 @@ +.. index:: pair_style sw_table + +pair_style sw/3b/table command +=========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style + +* style = *sw/3b/table* + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style sw/3b/table + pair_coeff * * spce.sw type + pair_coeff * * GaN.sw Ga N Ga + + +Description +""""""""""" + +The *sw/3b/table* style is a modification of the original :doc:`pair_style sw `. It has been +developed for coarse-grained simulations (of water) (:ref:`Scherer1 `), +but can be employed for all kinds of systems. It computes a modified 3-body :ref:`Stillinger-Weber ` +potential for the energy E of a system of atoms as + +.. math:: + + E & = \sum_i \sum_{j > i} \phi_2 (r_{ij}) + + \sum_i \sum_{j \neq i} \sum_{k > j} + \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\ + \phi_2(r_{ij}) & = A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} - + (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right] + \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\ + \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = f^{\textrm{3b}}\left(\theta_{ijk}\right) + \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) + \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) + +where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a +three-body term. The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance :math:`a \sigma`. +In contrast to the original *sw* style, *sw/3b/table* allows for a flexible +three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in +as a tabulated interaction. It can be parametrized with the csg_fmatch app of VOTCA +as available at: . + +Only a single pair_coeff command is used with the *sw/3b/table* style +which specifies a modified Stillinger-Weber potential file with parameters for all +needed elements. These are mapped to LAMMPS atom types by specifying +N_el additional arguments after the ".sw" filename in the pair_coeff command, +where N_el is the number of LAMMPS atom types: + +* ".sw" filename +* N_el element names = mapping of SW elements to atom types + +See the :doc:`pair_coeff ` page for alternate ways +to specify the path for the potential file. + +As an example, imagine a file SiC.sw has Stillinger-Weber values for +Si and C. If your LAMMPS simulation has 4 atoms types and you want +the first 3 to be Si, and the fourth to be C, you would use the following +pair_coeff command: + +.. code-block:: LAMMPS + + pair_coeff * * SiC.sw Si Si Si C + +The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1,2,3 to the Si +element in the SW file. The final C argument maps LAMMPS atom type 4 +to the C element in the SW file. If a mapping value is specified as +NULL, the mapping is not performed. This can be used when a *sw/3b/table* +potential is used as part of the *hybrid* pair style. The NULL values +are placeholders for atom types that will be used with other +potentials. + +The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that are not blank or +comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry correspond to the two-body +and three-body coefficients in the formula above. Here, also the suffix +".sw" is used though the original Stillinger-Weber file format is supplemented +with four additional lines per parameter block to specify the tabulated +three-body interaction. A single entry then contains: + +* element 1 (the center atom in a 3-body interaction) +* element 2 +* element 3 +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* a +* :math:`\lambda` +* :math:`\gamma` +* :math:`\cos\theta_0` +* A +* B +* p +* q +* tol +* filename +* keyword +* style +* N + +The A, B, p, and q parameters are used only for two-body interactions. +The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used +for three-body interactions in the original Stillinger-Weber style, are read +in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used +for two-body interactions in this modified pair style and not for the three-body +terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body +interactions. :math:`\gamma` is used only in the three-body +interactions, but is defined for pairs of atoms. The non-annotated +parameters are unitless. + +LAMMPS introduces an additional performance-optimization parameter tol +that is used for both two-body and three-body interactions. In the +Stillinger-Weber potential, the interaction energies become negligibly +small at atomic separations substantially less than the theoretical +cutoff distances. LAMMPS therefore defines a virtual cutoff distance +based on a user defined tolerance tol. The use of the virtual cutoff +distance in constructing atom neighbor lists can significantly reduce +the neighbor list sizes and therefore the computational cost. LAMMPS +provides a *tol* value for each of the three-body entries so that they +can be separately controlled. If tol = 0.0, then the standard +Stillinger-Weber cutoff is used. + +The additional parameters *filename*, *keyword*, *style*, and *N* refer to +the tabulated angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. +The tabulated angular potential has to be of the format as used in the +:doc:`angle_style table ` command: + +An interpolation tables of length *N* is created. The +interpolation is done in one of 2 *styles*: *linear* or *spline*. +For the *linear* style, the angle is used to find 2 surrounding table +values from which an energy or its derivative is computed by linear +interpolation. For the *spline* style, a cubic spline coefficients are computed and +stored at each of the *N* values in the table. The angle is used to +find the appropriate set of coefficients which are used to evaluate a +cubic polynomial which computes the energy or derivative. + +The *filename* specifies the file containing the tabulated energy and +derivative values of :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. +The *keyword* then specifies a section of the file. The +format of this file is as follows (without the +parenthesized comments): + +.. parsed-literal:: + + # Angle potential for harmonic (one or more comment or blank lines) + + HAM (keyword is the first text on line) + N 181 FP 0 0 EQ 90.0 (N, FP, EQ parameters) + (blank line) + 1 0.0 200.5 2.5 (index, angle, energy, derivative) + 2 1.0 198.0 2.5 + ... + 181 180.0 0.0 0.0 + +A section begins with a non-blank line whose first character is not a +"#"; blank lines or lines starting with "#" can be used as comments +between sections. The first line begins with a keyword which +identifies the section. The next line lists (in any +order) one or more parameters for the table. Each parameter is a +keyword followed by one or more numeric values. + +The parameter "N" is required and its value is the number of table +entries that follow. Note that this may be different than the *N* +specified in the Stillinger-Weber potential file. Let +Nsw = *N* in the ".sw" file, and Nfile = "N" in the +tabulated angular file. What LAMMPS does is a preliminary interpolation by +creating splines using the Nfile tabulated values as nodal points. It +uses these to interpolate as needed to generate energy and derivative +values at Ntable different points. The resulting tables of length +Nsw are then used as described above, when computing energy and +force for individual angles and their atoms. This means that if you +want the interpolation tables of length Nsw to match exactly what +is in the tabulated file (with effectively no preliminary +interpolation), you should set Nsw = Nfile. + +The "FP" parameter is optional. If used, it is followed by two values +fplo and fphi, which are the second derivatives at the innermost and +outermost angle settings. These values are needed by the spline +construction routines. If not specified by the "FP" parameter, they +are estimated (less accurately) by the first two and last two +derivative values in the table. + +The "EQ" parameter is also optional. If used, it is followed by a the +equilibrium angle value, which is used, for example, by the :doc:`fix shake ` command. If not used, the equilibrium angle is +set to 180.0. + +Following a blank line, the next N lines of the angular table file list the tabulated values. +On each line, the first value is the index from 1 to N, the second value is +the angle value (in degrees), the third value is the energy (in energy +units), and the fourth is -dE/d(theta) (also in energy units). The third +term is the energy of the 3-atom configuration for the specified +angle. The last term is the derivative of the energy with respect to +the angle (in degrees, not radians). Thus the units of the last term +are still energy, not force. The angle values must increase from one +line to the next. The angle values must also begin with 0.0 and end +with 180.0, i.e. span the full range of possible angles. + +Note that one angular potential file can contain many sections, each with a tabulated +potential. LAMMPS reads the file section by section until it finds +one that matches the specified *keyword* of appropriate section of the ".sw" file. + +The Stillinger-Weber potential file must contain entries for all the +elements listed in the pair_coeff command. It can also contain +entries for additional elements not being used in a particular +simulation; LAMMPS ignores those entries. + +For a single-element simulation, only a single entry is required +(e.g. SiSiSi). For a two-element simulation, the file must contain 8 +entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that +specify SW parameters for all permutations of the two elements +interacting in three-body configurations. Thus for 3 elements, 27 +entries would be required, etc. + +As annotated above, the first element in the entry is the center atom +in a three-body interaction. Thus an entry for SiCC means a Si atom +with 2 C atoms as neighbors. The parameter values used for the +two-body interaction come from the entry where the second and third +elements are the same. Thus the two-body parameters for Si +interacting with C, comes from the SiCC entry. The three-body +angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` +can in principle be specific to the three elements of the +configuration. However, the user must ensure that it makes physically sense. +Note also that the function :math:`\phi_3` contains two exponential +screening factors with parameter values from the ij pair and ik +pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom +will depend on the three-body parameters for the CSiC entry, and also +on the two-body parameters for the CCC and CSiSi entries. Since the +order of the two neighbors is arbitrary, the three-body parameters +and the tabulated angular potential for +entries CSiC and CCSi should be the same. Similarly, the two-body +parameters for entries SiCC and CSiSi should also be the same. The +parameters used only for two-body interactions (A, B, p, and q) in +entries whose second and third element are different (e.g. SiCSi) are not +used for anything and can be set to 0.0 if desired. +This is also true for the parameters in :math:`\phi_3` that are +taken from the ij and ik pairs (:math:`\sigma`, *a*, :math:`\gamma`) + +---------- + +.. include:: accel_styles.rst + +.. note:: + + When using the INTEL package with this style, there is an additional + 5 to 10 percent performance improvement when the Stillinger-Weber + parameters p and q are set to 4 and 0 respectively. These + parameters are common for modeling silicon and water. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as +described above from values in the potential file, but not for the +tabulated angular potential file. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. +Thus, you need to re-specify the pair_style and pair_coeff commands in an input +script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This is a user pair style. For more information, see :ref:`Scherer1 `. It is only enabled +if LAMMPS was explicitly built with it. + +This pair style requires the :doc:`newton ` setting to be "on" +for pair interactions. + +For an example of an extended Stillinger-Weber potential file, have a look at the tutorial +in the tutorial folder. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + + +---------- + +.. _Stillinger2: + +**(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985). + +.. _Scherer1: + +**(Scherer1)** C. Scherer and D. Andrienko, Phys. Chem. Chem. Phys. 20, 22387-22394 (2018). + From 770454cb8b0f39d718e04ead699a7d8f5328fb29 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:00:06 +0200 Subject: [PATCH 006/159] examples/PACKAGES/pair_sw_3b_table: added example for new pair style sw/3b/table --- examples/PACKAGES/pair_sw_3b_table/README | 41 + examples/PACKAGES/pair_sw_3b_table/run.sh | 5 + examples/PACKAGES/pair_sw_3b_table/spce.data | 1015 ++++++++++++++ examples/PACKAGES/pair_sw_3b_table/spce.in | 45 + examples/PACKAGES/pair_sw_3b_table/spce.sw | 18 + .../PACKAGES/pair_sw_3b_table/table_CG_CG.txt | 1203 +++++++++++++++++ .../pair_sw_3b_table/table_CG_CG_CG.txt | 1004 ++++++++++++++ 7 files changed, 3331 insertions(+) create mode 100644 examples/PACKAGES/pair_sw_3b_table/README create mode 100755 examples/PACKAGES/pair_sw_3b_table/run.sh create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.data create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.in create mode 100644 examples/PACKAGES/pair_sw_3b_table/spce.sw create mode 100644 examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt create mode 100644 examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README new file mode 100644 index 0000000000..9d158bf392 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/README @@ -0,0 +1,41 @@ +Example for pair style sw/table +================================ + +This example contains all required input files for the simulation of CG SPC/E water with +the user pair style sw/table, as well as a run.sh script. + +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.h. + +Running the simulation, you will reproduce results of the following publication: + +C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B + +Here, a water molecule is represented by one coarse-grained (CG) bead. The +two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials +have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). +For more details, have a look at the publication. For a example on the parametrization, have a look at +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw. + +The folder contains the LAMMPS data file (spce.data) with the starting configuration +of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-Weber file (spce.sw). + +The lammps input file contains the lines specifying the pair style and coefficients: + +- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair_style table with 1200 linear table entries and the pair_style sw/3b/table +- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table +- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair_style sw/3b/table + +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the +pair style sw/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all +parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair +style, the .sw file contains the +additional lines refering to the tabulated angular potential: + +- table_CG_CG_CG.txt - file name of tabulated angular potential +- VOTCA - keyword for tabulated angular potential +- linear - angular table is of linear style +- 1001 - 1001 table entries + +The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. +You can calculate the pair distribution and compare it to the one(s) in the publicattion. diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_3b_table/run.sh new file mode 100755 index 0000000000..8f64855b13 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/run.sh @@ -0,0 +1,5 @@ +#! /bin/bash -e + +#run the LAMMPS simulation (needs a current LAMMPS version compiled with the user pair_style sw/table) +lmp < spce.in > spce.out + diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_3b_table/spce.data new file mode 100644 index 0000000000..a56ab1b10c --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.data @@ -0,0 +1,1015 @@ +Data File for CG Water + +1000 atoms +1 atom types + +0 31.0648 xlo xhi +0 31.0648 ylo yhi +0 31.0648 zlo zhi + +Masses + +1 18.0154 + +Atoms + +1 1 18.26 24.7 15.77 +2 1 12.63 1.42 27.01 +3 1 10.39 29.11 13.56 +4 1 26.47 16.64 7.23 +5 1 10.66 23.41 27.33 +6 1 19.08 3.2 21.63 +7 1 11.17 26.19 1.44 +8 1 4.61 4.04 25.72 +9 1 4.61 22.91 8.33 +10 1 30.61 22.71 25.18 +11 1 6.38 18.92 16.87 +12 1 17.83 12.53 11.09 +13 1 14.89 2.43 22.44 +14 1 28.36 30.9 26.38 +15 1 25.73 28.56 8.32 +16 1 19.61 20.22 4.43 +17 1 25.96 30.32 24.22 +18 1 14.51 17.35 16.41 +19 1 30.23 17.26 10.71 +20 1 22.68 23.23 2.3 +21 1 10.89 15.76 14.33 +22 1 1.46 20.46 12.48 +23 1 12.73 19.57 2.71 +24 1 1.21 12.02 9.88 +25 1 2.63 14.4 23.71 +26 1 16.91 20.37 4.73 +27 1 28.02 7.7 30.08 +28 1 21.22 22.47 19.66 +29 1 14.0 28.15 0.14 +30 1 19.62 19.73 1.11 +31 1 28.29 24.36 10.15 +32 1 14.05 1.1 17.64 +33 1 12.2 23.75 24.83 +34 1 24.56 26.02 13.57 +35 1 12.13 8.39 7.17 +36 1 20.47 22.28 25.02 +37 1 11.06 7.63 24.11 +38 1 6.52 22.64 30.46 +39 1 16.51 24.78 18.58 +40 1 30.18 20.56 29.19 +41 1 25.26 7.8 25.98 +42 1 20.37 4.16 3.88 +43 1 18.85 27.34 27.83 +44 1 17.72 29.84 12.78 +45 1 19.26 14.48 19.38 +46 1 29.73 4.46 4.96 +47 1 9.52 26.27 30.33 +48 1 6.55 9.25 20.32 +49 1 10.49 1.91 23.31 +50 1 17.63 1.17 14.48 +51 1 1.56 25.17 4.69 +52 1 9.08 10.39 2.29 +53 1 25.92 7.4 21.53 +54 1 25.3 5.14 28.4 +55 1 5.63 23.26 19.85 +56 1 9.6 9.85 24.85 +57 1 3.32 2.77 9.12 +58 1 28.54 15.28 22.18 +59 1 20.45 8.24 18.25 +60 1 12.86 3.73 11.61 +61 1 7.42 12.05 13.54 +62 1 1.73 28.54 25.27 +63 1 3.25 22.18 23.7 +64 1 3.27 25.38 2.24 +65 1 13.46 15.67 19.28 +66 1 31.0 6.91 13.61 +67 1 4.85 27.3 12.67 +68 1 24.48 13.52 4.98 +69 1 23.93 29.62 19.71 +70 1 5.03 13.35 19.5 +71 1 24.58 13.46 19.59 +72 1 7.42 6.82 9.03 +73 1 28.76 15.1 3.33 +74 1 12.38 17.21 6.63 +75 1 15.75 21.23 27.02 +76 1 4.58 5.06 28.19 +77 1 26.04 23.3 25.38 +78 1 30.02 7.27 9.52 +79 1 6.93 10.03 24.54 +80 1 5.61 26.93 27.34 +81 1 29.12 19.12 5.54 +82 1 18.44 27.8 14.75 +83 1 14.1 23.13 9.78 +84 1 24.12 5.55 20.72 +85 1 2.52 10.99 18.44 +86 1 1.76 6.41 21.47 +87 1 25.22 9.56 30.66 +88 1 11.87 13.25 9.12 +89 1 19.46 0.3 22.07 +90 1 28.82 12.29 11.36 +91 1 28.47 30.29 14.09 +92 1 25.51 20.94 24.33 +93 1 1.14 25.4 8.76 +94 1 1.33 27.98 3.09 +95 1 20.57 26.97 -0.04 +96 1 22.73 1.18 0.62 +97 1 19.16 16.99 30.52 +98 1 0.39 9.65 9.02 +99 1 4.41 7.21 3.22 +100 1 11.07 30.64 25.91 +101 1 7.93 25.84 26.26 +102 1 26.76 2.51 2.93 +103 1 30.8 18.15 18.49 +104 1 10.2 7.46 30.44 +105 1 4.77 20.39 26.99 +106 1 25.27 26.77 1.64 +107 1 28.51 13.99 9.33 +108 1 13.86 8.04 24.9 +109 1 30.67 29.88 23.01 +110 1 29.49 30.58 30.02 +111 1 28.74 5.08 30.95 +112 1 13.21 4.31 30.96 +113 1 5.27 3.66 5.02 +114 1 29.43 7.99 17.07 +115 1 4.19 1.37 16.63 +116 1 1.27 27.81 16.56 +117 1 30.64 5.73 25.91 +118 1 10.33 5.33 26.48 +119 1 11.56 21.77 14.77 +120 1 26.46 27.17 5.7 +121 1 14.85 25.79 8.64 +122 1 22.62 6.18 17.61 +123 1 3.45 18.53 11.84 +124 1 11.65 18.17 15.97 +125 1 23.16 17.0 1.5 +126 1 18.92 16.01 3.98 +127 1 30.05 0.25 5.23 +128 1 26.06 11.96 21.96 +129 1 16.82 2.0 10.25 +130 1 19.58 2.63 24.75 +131 1 20.09 14.75 26.62 +132 1 3.14 0.05 26.13 +133 1 4.86 11.79 12.99 +134 1 1.86 11.32 28.57 +135 1 8.82 28.6 6.22 +136 1 20.85 24.68 23.87 +137 1 7.58 25.15 3.44 +138 1 23.46 9.13 8.11 +139 1 6.45 10.24 27.37 +140 1 15.06 10.35 26.71 +141 1 13.8 18.39 26.5 +142 1 5.11 7.7 5.83 +143 1 23.27 23.16 6.67 +144 1 6.33 1.31 11.37 +145 1 14.66 22.28 21.43 +146 1 7.9 8.65 0.61 +147 1 21.83 3.67 26.17 +148 1 1.41 23.66 11.09 +149 1 10.19 17.23 22.71 +150 1 29.53 27.31 23.19 +151 1 28.69 11.38 2.33 +152 1 1.07 2.97 14.53 +153 1 23.47 30.53 14.32 +154 1 1.59 18.83 14.75 +155 1 20.38 30.6 24.38 +156 1 19.81 29.95 27.9 +157 1 12.68 27.59 26.46 +158 1 20.46 9.14 29.06 +159 1 8.69 13.98 24.71 +160 1 0.72 9.29 30.28 +161 1 11.81 20.55 12.28 +162 1 23.8 13.8 9.4 +163 1 13.63 0.51 0.95 +164 1 2.33 6.68 14.95 +165 1 15.98 6.35 25.28 +166 1 7.38 14.88 18.44 +167 1 17.07 20.48 29.16 +168 1 14.53 1.49 8.4 +169 1 28.45 1.21 20.58 +170 1 0.07 5.28 29.45 +171 1 26.0 9.98 15.37 +172 1 14.56 6.91 14.46 +173 1 20.6 9.09 23.04 +174 1 26.02 4.59 0.14 +175 1 5.21 21.9 17.55 +176 1 2.44 7.72 1.47 +177 1 1.25 30.0 13.48 +178 1 27.27 23.13 14.61 +179 1 24.04 15.61 21.64 +180 1 25.13 5.24 17.43 +181 1 4.2 15.98 12.34 +182 1 26.92 13.54 12.87 +183 1 3.38 19.38 9.08 +184 1 27.75 25.03 2.15 +185 1 26.13 20.68 16.54 +186 1 8.3 14.6 13.49 +187 1 3.04 22.87 29.93 +188 1 9.5 26.41 21.23 +189 1 6.53 2.16 2.75 +190 1 6.37 29.04 2.63 +191 1 26.58 4.38 19.69 +192 1 28.44 6.56 14.66 +193 1 25.55 11.1 28.03 +194 1 25.5 18.39 28.73 +195 1 27.67 23.47 5.65 +196 1 13.69 14.81 16.17 +197 1 22.97 27.61 24.11 +198 1 2.06 18.58 30.22 +199 1 2.07 7.13 29.2 +200 1 13.0 7.26 17.76 +201 1 10.04 16.22 30.62 +202 1 6.54 9.8 17.47 +203 1 5.65 12.68 0.64 +204 1 20.84 20.25 23.02 +205 1 22.48 27.63 21.48 +206 1 15.61 22.73 5.36 +207 1 3.52 30.36 6.24 +208 1 6.38 17.25 26.36 +209 1 14.13 10.57 22.63 +210 1 10.22 25.11 3.64 +211 1 16.63 14.7 25.08 +212 1 3.51 29.69 2.76 +213 1 19.2 11.9 21.44 +214 1 30.8 23.85 14.75 +215 1 21.02 14.34 12.4 +216 1 2.75 22.13 27.29 +217 1 29.27 14.29 6.8 +218 1 8.44 20.67 5.23 +219 1 9.42 20.06 22.95 +220 1 30.83 10.64 19.73 +221 1 19.33 14.14 8.94 +222 1 14.18 11.32 18.19 +223 1 26.55 2.39 28.55 +224 1 6.83 16.57 8.9 +225 1 13.98 8.79 1.97 +226 1 4.94 3.0 23.16 +227 1 25.39 29.46 0.63 +228 1 15.32 16.43 2.45 +229 1 5.26 29.73 29.87 +230 1 26.92 14.84 19.93 +231 1 11.87 30.08 4.52 +232 1 7.17 6.71 2.23 +233 1 10.46 1.13 18.11 +234 1 28.59 20.57 25.68 +235 1 26.54 4.84 8.44 +236 1 16.46 18.37 26.15 +237 1 30.53 0.74 15.31 +238 1 27.25 6.31 27.09 +239 1 22.42 1.65 3.87 +240 1 17.85 3.77 8.02 +241 1 11.82 8.23 11.15 +242 1 8.62 27.66 15.87 +243 1 25.19 1.89 18.37 +244 1 14.0 21.96 30.21 +245 1 29.3 1.73 28.29 +246 1 9.35 24.02 12.03 +247 1 1.05 21.5 0.35 +248 1 21.87 20.54 2.54 +249 1 10.59 15.98 17.51 +250 1 22.76 6.0 9.32 +251 1 0.31 9.13 11.87 +252 1 29.16 25.13 18.29 +253 1 1.23 29.08 7.75 +254 1 30.01 28.49 26.21 +255 1 1.87 5.92 5.03 +256 1 1.15 10.27 22.35 +257 1 11.83 10.31 5.16 +258 1 20.89 8.28 8.14 +259 1 13.48 11.78 28.37 +260 1 6.82 10.48 10.25 +261 1 7.34 4.49 18.73 +262 1 5.49 22.37 14.23 +263 1 12.31 21.05 27.47 +264 1 24.09 17.4 8.65 +265 1 22.03 11.54 20.98 +266 1 16.68 13.17 0.68 +267 1 5.52 1.47 8.78 +268 1 14.95 11.83 7.95 +269 1 5.9 10.66 7.12 +270 1 10.06 11.28 30.73 +271 1 17.72 10.71 27.46 +272 1 13.6 6.23 10.82 +273 1 23.42 30.72 9.31 +274 1 23.27 4.25 3.8 +275 1 13.79 8.37 21.07 +276 1 5.01 30.13 12.61 +277 1 26.04 24.45 17.25 +278 1 22.59 14.31 0.81 +279 1 23.74 10.37 17.17 +280 1 23.4 8.52 12.55 +281 1 10.53 23.97 21.96 +282 1 0.69 13.92 28.42 +283 1 6.94 6.27 15.01 +284 1 29.8 20.92 3.41 +285 1 10.19 20.68 19.0 +286 1 26.38 25.4 28.89 +287 1 12.34 26.9 8.27 +288 1 15.0 7.69 6.4 +289 1 24.75 13.1 2.24 +290 1 4.5 20.58 6.78 +291 1 23.27 18.25 11.48 +292 1 25.92 26.39 22.66 +293 1 24.63 4.21 6.52 +294 1 16.68 15.05 15.6 +295 1 26.39 16.17 29.89 +296 1 10.12 6.21 8.63 +297 1 14.41 14.67 12.23 +298 1 19.59 3.47 1.47 +299 1 28.21 22.43 18.25 +300 1 27.87 29.74 11.47 +301 1 22.53 24.1 13.94 +302 1 12.55 1.58 29.82 +303 1 17.45 21.28 8.34 +304 1 16.3 10.75 16.22 +305 1 16.34 13.25 17.65 +306 1 8.44 4.52 0.93 +307 1 17.47 23.79 2.3 +308 1 29.04 26.8 5.13 +309 1 13.13 11.34 24.9 +310 1 24.33 13.0 13.32 +311 1 8.21 29.74 24.23 +312 1 21.79 28.0 5.85 +313 1 13.74 20.08 10.26 +314 1 20.92 24.38 6.01 +315 1 9.83 29.56 17.99 +316 1 26.66 30.76 2.95 +317 1 24.34 3.08 1.67 +318 1 28.09 10.69 23.33 +319 1 7.08 25.28 0.77 +320 1 15.34 1.12 29.82 +321 1 26.07 12.55 7.74 +322 1 16.85 0.81 21.24 +323 1 9.96 0.57 6.36 +324 1 29.4 2.54 1.18 +325 1 5.81 1.0 5.42 +326 1 25.16 24.89 11.15 +327 1 15.43 24.93 13.71 +328 1 24.6 10.06 10.58 +329 1 20.4 12.04 15.51 +330 1 15.72 18.9 0.21 +331 1 16.5 17.21 28.81 +332 1 16.79 3.11 12.74 +333 1 22.75 6.22 6.6 +334 1 8.09 19.86 30.92 +335 1 24.15 8.75 23.65 +336 1 12.24 30.51 15.39 +337 1 8.15 26.8 18.69 +338 1 0.1 15.0 15.49 +339 1 29.84 15.71 30.0 +340 1 15.39 18.25 11.17 +341 1 1.2 15.49 18.8 +342 1 27.55 9.81 17.9 +343 1 18.93 8.9 10.06 +344 1 28.35 12.36 4.82 +345 1 11.21 13.71 30.62 +346 1 2.5 16.67 16.33 +347 1 0.47 4.2 6.99 +348 1 23.72 4.38 12.28 +349 1 16.59 3.54 16.9 +350 1 17.31 17.81 15.8 +351 1 11.58 0.3 21.21 +352 1 23.67 21.91 15.84 +353 1 7.74 2.78 23.52 +354 1 14.34 9.65 4.52 +355 1 23.35 10.88 14.55 +356 1 3.51 10.03 20.99 +357 1 14.63 21.34 1.75 +358 1 24.37 8.39 2.96 +359 1 14.8 15.5 30.48 +360 1 2.59 1.32 12.76 +361 1 0.16 13.81 25.49 +362 1 11.26 10.11 27.84 +363 1 27.8 18.65 15.07 +364 1 5.07 5.43 21.33 +365 1 14.06 5.26 19.67 +366 1 3.76 18.23 19.36 +367 1 26.68 27.25 10.67 +368 1 7.72 19.58 13.64 +369 1 29.48 16.94 16.45 +370 1 28.18 13.38 30.28 +371 1 29.97 10.41 16.17 +372 1 11.97 28.73 29.31 +373 1 14.88 0.79 25.43 +374 1 8.98 23.85 7.66 +375 1 4.78 8.21 9.79 +376 1 21.74 20.61 28.64 +377 1 20.36 18.75 17.92 +378 1 12.61 21.65 23.18 +379 1 6.36 29.76 8.49 +380 1 12.51 26.69 18.69 +381 1 22.2 17.41 6.86 +382 1 11.7 6.53 21.66 +383 1 4.62 16.22 3.24 +384 1 0.76 13.73 0.83 +385 1 21.91 13.43 5.67 +386 1 17.36 6.16 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24.88 25.38 7.35 +977 1 28.18 14.89 14.6 +978 1 7.84 30.36 4.39 +979 1 14.54 9.59 14.4 +980 1 27.63 12.3 15.83 +981 1 11.15 14.17 27.97 +982 1 25.27 20.88 8.35 +983 1 17.06 14.76 27.78 +984 1 3.9 14.79 15.06 +985 1 13.81 3.82 17.03 +986 1 28.55 24.1 26.15 +987 1 29.28 21.79 15.76 +988 1 15.05 30.12 27.83 +989 1 15.42 3.77 6.76 +990 1 22.65 12.12 11.24 +991 1 11.29 4.96 2.18 +992 1 2.15 7.43 7.57 +993 1 30.21 10.13 26.21 +994 1 24.42 22.18 4.42 +995 1 8.68 14.72 22.08 +996 1 23.1 6.9 27.1 +997 1 18.71 27.2 21.72 +998 1 14.12 12.7 30.76 +999 1 18.81 6.5 10.98 +1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_3b_table/spce.in new file mode 100644 index 0000000000..85303bf0d1 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.in @@ -0,0 +1,45 @@ +log none + +#SPC/E water + +units real +atom_style atomic + +read_data spce.data + +#hybrid pair style consisting of +#pair_style table to read in CG pair potential +#pair_style sw/table for tabulated sw interactions +pair_style hybrid/overlay table linear 1200 sw/3b/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/3b/table spce.sw type + +#nvt run with nose-hoover thermostat +#time coupling of 100 ts for thermostat +#target T is 300 K +fix 1 all nvt temp 300.0 300.0 200.0 + +#create initial velocities +velocity all create 300 432567 dist uniform +#remove center of mass linear momentum +velocity all zero linear + +#remove center of mass linear momentum every 1000 time steps in each cartesian direction +fix remove all momentum 1000 linear 1 1 1 + +#timestep of 2 fs +timestep 2.0 + +#print out thermodynamic info every 100 ts +thermo 100 + +#run 10000 ts +run 10000 + +#write out dump file every 10 ts for 100000 ts +dump 2 all custom 10 spce.dump id type x y z fx fy fz +run 100000 + +undump 2 diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_3b_table/spce.sw new file mode 100644 index 0000000000..8b0fd70f61 --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/spce.sw @@ -0,0 +1,18 @@ +type +type +type +1 #epsilon in kcal/mol +1 #sigma in dimensionless +3.7 # a in Ang +1.0 #lambda dimensionless +0.8 #gamma in Ang +0.0 #costheta0 dimensionless +0 #two body part A=0 +0 #two body part B=0 +0 #two body part p=0 +0 #two body part q=0 +0.0 # use the standard Stillinger-Weber cutoff +table_CG_CG_CG.txt +VOTCA +linear +1001 diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 +2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 +3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 +4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 +5 5.0000000000e-02 8.7681900090e+14 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1.79820e+02 1.9164432e+00 -1.1540710e-02 +1001 1.80000e+02 1.9185186e+00 -1.1513008e-02 From 27524742e571a8d690b1868378ff9ce5a5ec82ed Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:14:08 +0200 Subject: [PATCH 007/159] src/MANYBODY/pair_3b_table.h, src/MANYBODY/pair_3b_table.cpp: added pair style for generic fully tabulated three-body forces which has been developed for simulations with Kernel-based machine learning potentials. --- src/MANYBODY/pair_3b_table.cpp | 861 +++++++++++++++++++++++++++++++++ src/MANYBODY/pair_3b_table.h | 138 ++++++ 2 files changed, 999 insertions(+) create mode 100644 src/MANYBODY/pair_3b_table.cpp create mode 100644 src/MANYBODY/pair_3b_table.h diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp new file mode 100644 index 0000000000..a2227d5161 --- /dev/null +++ b/src/MANYBODY/pair_3b_table.cpp @@ -0,0 +1,861 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Christoph Scherer (MPIP Mainz) + scherer@mpip-mainz.mpg.de +------------------------------------------------------------------------- */ + +#include "pair_3b_table.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "table_file_reader.h" +#include "potential_file_reader.h" + +#include +#include +// +#include + +using namespace LAMMPS_NS; +using MathConst::MY_PI; + +#define DELTA 4 + +enum{LINEAR}; + +#define SMALL 0.001 +#define TINY 1.E-10 + +/* ---------------------------------------------------------------------- */ + +Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; + unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); + + params = nullptr; + + maxshort = 10; + neighshort = nullptr; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +Pair3BTable::~Pair3BTable() +{ + if (copymode) return; + + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + memory->sfree(params); + memory->destroy(elem3param); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(neighshort); + } +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::compute(int eflag, int vflag) +{ + int i,j,k,ii,jj,kk,inum,jnum,jnumm1; + int itype,jtype,ktype,ijparam,ikparam,ijkparam; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,rsq1,rsq2; + double delr1[3],delr2[3],fi[3],fj[3],fk[3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double fxtmp,fytmp,fztmp; + + // loop over full neighbor list of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + itype = map[type[i]]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fxtmp = fytmp = fztmp = 0.0; + + // two-body interactions, skip half of them + + jlist = firstneigh[i]; + jnum = numneigh[i]; + int numshort = 0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + if (rsq >= params[ijparam].cutsq) { + continue; + } else { + neighshort[numshort++] = j; + if (numshort >= maxshort) { + maxshort += maxshort/2; + memory->grow(neighshort,maxshort,"pair:neighshort"); + } + } + + jtag = tag[j]; + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + //two-body interactions are not computed + } + + jnumm1 = numshort - 1; + + for (jj = 0; jj < jnumm1; jj++) { + j = neighshort[jj]; + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + delr1[0] = x[j][0] - xtmp; + delr1[1] = x[j][1] - ytmp; + delr1[2] = x[j][2] - ztmp; + rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + + double fjxtmp,fjytmp,fjztmp; + fjxtmp = fjytmp = fjztmp = 0.0; + + for (kk = jj+1; kk < numshort; kk++) { + k = neighshort[kk]; + ktype = map[type[k]]; + ikparam = elem3param[itype][ktype][ktype]; + ijkparam = elem3param[itype][jtype][ktype]; + + delr2[0] = x[k][0] - xtmp; + delr2[1] = x[k][1] - ytmp; + delr2[2] = x[k][2] - ztmp; + rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + + threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], + rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl); + + fxtmp += fi[0]; + fytmp += fi[1]; + fztmp += fi[2]; + fjxtmp += fj[0]; + fjytmp += fj[1]; + fjztmp += fj[2]; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + + if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); + } + f[j][0] += fjxtmp; + f[j][1] += fjytmp; + f[j][2] += fjztmp; + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(neighshort,maxshort,"pair:neighshort"); + map = new int[n+1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void Pair3BTable::settings(int narg, char **arg) +{ + //one mre additional argument: number of table entries + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void Pair3BTable::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + map_element2type(narg-3,arg+3); + + // read potential file and initialize potential parameters + + read_file(arg[2]); + setup_params(); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void Pair3BTable::init_style() +{ + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style 3b/table requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR,"Pair style 3b/table requires newton pair on"); + + // need a full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double Pair3BTable::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cutmax; +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::read_file(char *file) +{ + memory->sfree(params); + params = nullptr; + nparams = maxparam = 0; + + // open file on proc 0 + + if (comm->me == 0) { + PotentialFileReader reader(lmp, file, "3b", unit_convert_flag); + char *line; + + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); + + while ((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); + + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; + + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + + // make certain all addional allocated storage is initialized + // to avoid false positives when checking with valgrind + + memset(params + nparams, 0, DELTA*sizeof(Param)); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + // if jelement = kelement, symmetric is true, if not then it is false + params[nparams].symmetric = false; + if (params[nparams].jelement == params[nparams].kelement) params[nparams].symmetric = true; + // read cut off + params[nparams].cut = values.next_double(); + + // read parameters of angle table + std::string tablename_string = values.next_string(); + params[nparams].tablenamelength = tablename_string.length()+1; + memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename"); + for (int x = 0; x < params[nparams].tablenamelength; ++x) { + params[nparams].tablename[x] = tablename_string[x]; + } + std::string keyword_string = values.next_string(); + params[nparams].keywordlength = keyword_string.length()+1; + memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword"); + for (int x = 0; x < params[nparams].keywordlength; ++x) { + params[nparams].keyword[x] = keyword_string[x]; + } + std::string tablestyle_string = values.next_string(); + char *tablestyle; + memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); + for (int x = 0; x < (tablestyle_string.length()+1); ++x) { + tablestyle[x] = tablestyle_string[x]; + } + if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR; + else error->all(FLERR,"Unknown table style in 3b table"); + params[nparams].tablength = values.next_int(); + + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0) + error->one(FLERR,"Illegal 3b/table parameters"); + + nparams++; + } + } + + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if (comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); + + // for each set of parameters, broadcast table name and keyword and read 3b table + for (int m = 0; m < nparams; ++m){ + if (comm->me != 0) { + memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename"); + } + MPI_Bcast(¶ms[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world); + if (comm->me != 0) { + memory->create(params[m].keyword, params[m].keywordlength, "params.keyword"); + } + MPI_Bcast(¶ms[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); + + // initialize 3btable + memory->create(params[m].mltable,1,"param:3btable"); + null_table(params[m].mltable); + + //call read_table to read corresponding tabulated 3b file (only called by process 0) + if (comm->me == 0){ + read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric); + } + + // broadcast read in 3btable to all processes + bcast_table(params[m].mltable,params[m].symmetric); + + // error check on table parameters + if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid 3b table length"); + } +} + + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::setup_params() +{ + int i,j,k,m,n; + double rtmp; + + // set elem3param for all triplet combinations + // must be a single exact match to lines read from file + // do not allow for ACB in place of ABC + + memory->destroy(elem3param); + memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param"); + + for (i = 0; i < nelements; i++) + for (j = 0; j < nelements; j++) + for (k = 0; k < nelements; k++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement && j == params[m].jelement && + k == params[m].kelement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem3param[i][j][k] = n; + } + + + // compute parameter values derived from inputs + + // set cutsq using shortcut to reduce neighbor list for accelerated + // calculations. cut must remain unchanged as it is a potential parameter + // (cut = a) + + for (m = 0; m < nparams; m++) { + rtmp = params[m].cut; + params[m].cutsq = rtmp * rtmp; + } + + + // set cutmax to max of all params + + cutmax = 0.0; + for (m = 0; m < nparams; m++) { + rtmp = sqrt(params[m].cutsq); + if (rtmp > cutmax) cutmax = rtmp; + } +} + +/* ---------------------------------------------------------------------- + read table file, only called by proc 0 +------------------------------------------------------------------------- */ + +void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetric) +{ + TableFileReader reader(lmp, file, "3body"); + + char *line = reader.find_section_start(keyword); + + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } + + // read args on 2nd line of section + // allocate table arrays for file values + + line = reader.next_line(); + param_extract(tb, line); + + // if it is a symmetric 3body interaction, less table entries are required + if (symmetric == true){ + memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); + memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); + memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile"); + memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file"); + memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file"); + memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file"); + memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file"); + memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file"); + memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file"); + memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile"); + } + // else, more (full) table entries are required + else{ + memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file"); + memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file"); + memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile"); + memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file"); + memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file"); + memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file"); + memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file"); + memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file"); + memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file"); + memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile"); + } + + + // read 3b table values from file + + int cerror = 0; + reader.skip_line(); + // if it is a symmetric 3body interaction, less table entries are required + if (symmetric == true){ + for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) { + line = reader.next_line(11); + try { + ValueTokenizer values(line); + values.next_int(); + tb->r12file[i] = values.next_double(); + tb->r13file[i] = values.next_double(); + tb->thetafile[i] = values.next_double(); + tb->f11file[i] = values.next_double(); + tb->f12file[i] = values.next_double(); + tb->f21file[i] = values.next_double(); + tb->f22file[i] = values.next_double(); + tb->f31file[i] = values.next_double(); + tb->f32file[i] = values.next_double(); + tb->efile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + } + else{ + for (int i = 0; i < 2*tb->ninput*tb->ninput*tb->ninput; i++) { + line = reader.next_line(11); + try { + ValueTokenizer values(line); + values.next_int(); + tb->r12file[i] = values.next_double(); + tb->r13file[i] = values.next_double(); + tb->thetafile[i] = values.next_double(); + tb->f11file[i] = values.next_double(); + tb->f12file[i] = values.next_double(); + tb->f21file[i] = values.next_double(); + tb->f22file[i] = values.next_double(); + tb->f31file[i] = values.next_double(); + tb->f32file[i] = values.next_double(); + tb->efile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + } + + // warn if data was read incompletely, e.g. columns were missing + + if (cerror) + error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, + tb->ninput); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value FP fplo fphi EQ theta0 + N is required, other params are optional + + only called by read_table, only called by proc 0 +------------------------------------------------------------------------- */ + +void Pair3BTable::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->rmin = 0.0; + tb->rmax = 0.0; + + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "rmin") { + tb->rmin = values.next_double(); + } else if (word == "rmax") { + tb->rmax = values.next_double(); + } else { + error->one(FLERR, "Invalid keyword in angle table parameters"); + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (tb->ninput == 0) error->one(FLERR, "3body table parameters did not set N"); + if (tb->rmin == 0.0) error->one(FLERR, "3body table parameters did not set rmin"); + if (tb->rmax == 0.0) error->one(FLERR, "3body table parameters did not set rmax"); +} + + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 +------------------------------------------------------------------------- */ + +void Pair3BTable::bcast_table(Table *tb, bool symmetric) +{ + MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); + + int me; + MPI_Comm_rank(world, &me); + if (me > 0) { + // if it is a symmetric 3body interaction, less table entries are required + if (symmetric == true){ + memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); + memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); + memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile"); + memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file"); + memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file"); + memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file"); + memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file"); + memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file"); + memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file"); + memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile"); + } + // else, more (full) table entries are required + else{ + memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file"); + memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file"); + memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile"); + memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file"); + memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file"); + memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file"); + memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file"); + memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file"); + memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file"); + memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile"); + } + } + + // if it is a symmetric 3body interaction, less table entries are required + if (symmetric == true){ + MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + MPI_Bcast(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + } + // else, more (full) table entries are required + else{ + MPI_Bcast(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + } + + MPI_Bcast(&tb->rmin,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->rmax,1,MPI_DOUBLE,0,world); +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::free_param(Param *pm) +{ + // call free_table to destroy associated 3btable + free_table(pm->mltable); + // then destroy associated 3btable + memory->sfree(pm->mltable); +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::free_table(Table *tb) +{ + memory->destroy(tb->r12file); + memory->destroy(tb->r13file); + memory->destroy(tb->thetafile); + memory->destroy(tb->f11file); + memory->destroy(tb->f12file); + memory->destroy(tb->f21file); + memory->destroy(tb->f22file); + memory->destroy(tb->f31file); + memory->destroy(tb->f32file); + memory->destroy(tb->efile); +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::null_table(Table *tb) +{ + tb->r12file = tb->r13file = tb->thetafile = nullptr; + tb->f11file = tb->f12file = nullptr; + tb->f21file = tb->f22file = nullptr; + tb->f31file = tb->f32file = nullptr; + tb->efile = nullptr; +} + +/* ---------------------------------------------------------------------- + calculate potential u and force f at angle x +------------------------------------------------------------------------- */ + +void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, double &f21, double &f22, double &f31, double &f32, double &u) +{ + int i,itable,nr12,nr13,ntheta; + double dr,dtheta; + dr = (pm->mltable->rmax - pm->mltable->rmin)/(pm->mltable->ninput-1); + dtheta = (180.0-0.0)/(pm->mltable->ninput*2); + + //lookup scheme + + if (pm->tabstyle == LINEAR) { + // if it is a symmetric 3body interaction, less table entries are required + if (pm->symmetric == true){ + nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r12 == (pm->mltable->rmin - 0.5*dr)){ + nr12 = 0; + } + nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r13 == (pm->mltable->rmin - 0.5*dr)){ + nr13 = 0; + } + nr13 -= nr12; + ntheta = (theta-0.00000001)/dtheta; + if (theta == 180.0){ + ntheta = 79; + } + itable = 0; + for (i=0; imltable->ninput-i); + } + itable += nr13; + itable *= (pm->mltable->ninput*2); + itable += ntheta; + } + // else, more (full) table entries are required + else{ + nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r12 == (pm->mltable->rmin - 0.5*dr)){ + nr12 = 0; + } + nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r13 == (pm->mltable->rmin - 0.5*dr)){ + nr13 = 0; + } + ntheta = (theta-0.00000001)/dtheta; + if (theta == 180.0){ + ntheta = 79; + } + itable = nr12*(pm->mltable->ninput); + itable += nr13; + itable *= (pm->mltable->ninput*2); + itable += ntheta; + } + + f11=pm->mltable->f11file[itable]; + f12=pm->mltable->f12file[itable]; + f21=pm->mltable->f21file[itable]; + f22=pm->mltable->f22file[itable]; + f31=pm->mltable->f31file[itable]; + f32=pm->mltable->f32file[itable]; + } +} + +/* ---------------------------------------------------------------------- */ + +void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, + double rsq1, double rsq2, + double *delr1, double *delr2, + double *fi, double *fj, double *fk, int eflag, double &eng) +{ + double r12,r13,theta,rinv,cs; + + double f11,f12,f21,f22,f31,f32,u,temp; + bool swapped; + double dr; + dr = (paramijk->mltable->rmax - paramijk->mltable->rmin)/(paramijk->mltable->ninput-1); + + //if swap indices or not + swapped = false; + + r12 = sqrt(rsq1); + r13 = sqrt(rsq2); + rinv = 1.0/(r12*r13); + cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv; + //compute angle between r12 and r13 in degrees + theta = acos(cs)*180.0/MY_PI; + + //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons + if (r12 > r13){ + temp = r12; + r12 = r13; + r13 = temp; + swapped = true; + } + + //look up forces and energy in table belonging to parameter set paramijk + + //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax + + if ( (r12 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){ + uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u); + } + else{ + f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0; + } + + // if the indices have been swapped, swap tehm back + if (swapped == true){ + temp = r12; + r12 = r13; + r13 = temp; + temp = f11; + f11 = f12; + f12 = temp; + temp = f21; + f21 = f31; + f31 = temp; + temp = f22; + f22 = -f32; + f32 = -temp; + } + + fi[0] = delr1[0]*f11+delr2[0]*f12; + fi[1] = delr1[1]*f11+delr2[1]*f12; + fi[2] = delr1[2]*f11+delr2[2]*f12; + + fj[0] = delr1[0]*f21+(delr2[0]-delr1[0])*f22; + fj[1] = delr1[1]*f21+(delr2[1]-delr1[1])*f22; + fj[2] = delr1[2]*f21+(delr2[2]-delr1[2])*f22; + + fk[0] = delr2[0]*f31+(delr2[0]-delr1[0])*f32; + fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32; + fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32; + + double epsilon = 0.5; + double epsilon2 = epsilon*epsilon; + + if (eflag) eng = u; +} diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_3b_table.h new file mode 100644 index 0000000000..a864a9602c --- /dev/null +++ b/src/MANYBODY/pair_3b_table.h @@ -0,0 +1,138 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(3b/table,Pair3BTable) + +#else + +#ifndef LMP_PAIR_3B_TABLE_H +#define LMP_PAIR_3B_TABLE_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class Pair3BTable : public Pair { + public: + Pair3BTable(class LAMMPS *); + ~Pair3BTable() override; + void compute(int, int) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void init_style() override; + + static constexpr int NPARAMS_PER_LINE = 8; + + // no write or read from binary restart file + + // struct for 3b/table + struct Table { + int ninput; + double rmin,rmax; + double *r12file,*r13file,*thetafile,*f11file,*f12file,*f21file,*f22file,*f31file,*f32file,*efile; + }; + + struct Param { + double cut,cutsq; + int ielement,jelement,kelement; + bool symmetric; // whether it is a symmetric table or not + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle,tablength; // length of interpolation table (not ninput) and style + Table *mltable; // 3b Table + }; + + protected: + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array + + void settings(int, char **) override; + virtual void allocate(); + void read_file(char *); + virtual void setup_params(); + void threebody(Param *, Param *, Param *, double, double, double *, double *, + double *, double *, double *, int, double &); + + void read_table(Table *, char *, char *, bool); + void bcast_table(Table *, bool); + void null_table(Table *); + + void free_table(Table *); + void free_param(Param *); + + void param_extract(Table *, char *); + + void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, double &, double &); +}; + +} + + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style 3b/table requires atom IDs + +This is a requirement to use the 3b/table potential. + +E: Pair style 3b/table requires newton pair on + +See the newton command. This is a restriction to use the 3b/table +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open 3b/table potential file %s + +The specified 3b/table potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in 3b/table potential file + +Incorrect number of words per line in the potential file. + +E: Illegal 3b/table parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file has more than one entry for the same element. + +E: Potential file is missing an entry + +The potential file does not have a needed entry. + +*/ From f9fbc7f94b6e1168f02dea1e807362285858d405 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:17:36 +0200 Subject: [PATCH 008/159] doc/src/pair_3b_table.rst: documentation for added pair style 3b/table --- doc/src/pair_3b_table.rst | 265 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 265 insertions(+) create mode 100644 doc/src/pair_3b_table.rst diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst new file mode 100644 index 0000000000..77d2dc7f1b --- /dev/null +++ b/doc/src/pair_3b_table.rst @@ -0,0 +1,265 @@ +.. index:: pair_style 3b_table + +pair_style 3b/table command +=========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style + +* style = *3b/table* + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style 3b/table + pair_coeff * * spce.3b type + pair_coeff * * GaN.3b Ga N Ga + + +Description +""""""""""" + +The *3b/table* style is a pair style for generic tabulated three-body interactions. +It has been developed for (coarse-grained) simulations (of water) +with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 `). +As for the pair style :doc:`pair_style sw ` +or :doc:`pair_style sw/table `, the energy of a system +is computed as a sum over three-body terms: + +.. math:: + + E = \sum_i \sum_{j \neq i} \sum_{k > j} \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) + +The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance :math:`cut`. +In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but +read in from a three-body force/energy table which can be generated with +the csg_ml app of VOTCA as available at: . + +Only a single pair_coeff command is used with the *3b/table* style +which specifies a three-body potential (".3b") file with parameters for all +needed elements. These are then mapped to LAMMPS atom types by specifying +N_el additional arguments after the ".3b" filename in the pair_coeff command, +where N_el is the number of LAMMPS atom types: + +* ".3b" filename +* N_el element names = mapping of 3b elements to atom types + +See the :doc:`pair_coeff ` page for alternate ways +to specify the path for the potential file. + +As an example, imagine a file SiC.3b has three-body values for +Si and C. If your LAMMPS simulation has 4 atoms types and you want +the first 3 to be Si, and the fourth to be C, you would use the following +pair_coeff command: + +.. code-block:: LAMMPS + + pair_coeff * * SiC.3b Si Si Si C + +The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1,2,3 to the Si +element in the ".3b" file. The final C argument maps LAMMPS atom type 4 +to the C element in the 3b file. If a mapping value is specified as +NULL, the mapping is not performed. This can be used when a *3b/table* +potential is used as part of the *hybrid* pair style. The NULL values +are placeholders for atom types that will be used with other +potentials. + +The three-body files have a ".3b" suffix. Lines that are not blank or +comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry specify to the +(three-body) cutoff distance and the tabulated +three-body interaction. A single entry then contains: + +* element 1 (the center atom in a 3-body interaction) +* element 2 +* element 3 +* cut (distance units) +* filename +* keyword +* style +* N + +The parameter :math:`cut` is the (three-body) cutoff distance. +When set to 0, no interaction is calculated for this element triplet. +The parameters *filename*, *keyword*, *style*, and *N* refer to +the tabulated three-body potential. + +The tabulation is done on a three-dimensional grid of the two distances +:math:`r_{ij}` and :math:`r_{ik}` as well as the angle :math:`\theta_{ijk}` +which is constructed in the following way. There are two different cases. +If element 2 and element 3 are of the same type (e.g. SiCC), the distance +:math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance +:math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done, +due to the symmetry of the triplet. If element 2 and element 3 are not +of the same type (e.g. SiCSi), there is no additional symmetry and the +distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps. +The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from +(0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number +of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 +are of the same type) and "M = 2 * N * N * N" for the general case +(element 2 and element 3 are not of the same type). + +The forces on all three particles I, J, and K of a triplet +of this type of thre-body interaction potential +(:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within +the plane defined by the three inter-particle distance vectors +:math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`. +This property is used to project the forces onto the inter-particle +distance vectors as follows + +.. math:: + + \begin{pmatrix} + {\mathbf f}_{i} \\ + {\mathbf f}_{j} \\ + {\mathbf f}_{k} \\ + \end{pmatrix} = + \begin{pmatrix} + f_{i1} & f_{i2} & 0 \\ + f_{j1} & 0 & f_{j2} \\ + 0 & f_{k1} & f_{k2} \\ + \end{pmatrix} + \begin{pmatrix} + {\mathbf r}_{ij} \\ + {\mathbf r}_{ik} \\ + {\mathbf r}_{jk} \\ + \end{pmatrix} + +and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`, +:math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as well as the energy of a triplet e. +Due to symmetry reasons, the following relations hold: :math:`f_{i1}=-f_{j1}`, +:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair style the +forces are read in directly, a correct MD simulation is also performed in the case that +the triplet energies are set to e=0. + +The *filename* specifies the file containing the tabulated energy and +derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`. +The *keyword* then specifies a section of the file. The +format of this file is as follows (without the +parenthesized comments): + +.. parsed-literal:: + + # Tabulated three-body potential for spce water (one or more comment or blank lines) + + ENTRY1 (keyword is the first text on line) + N 12 rmin 2.55 rmax 3.65 (N, rmin, rmax parameters) + (blank line) + 1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8 0.0 (index, r_ij, r_ik, theta, f_i1, f_i2, f_j1, f_j2, f_k1, f_k2, e) + 2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95 0.0 + ... + 1872 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757 0.0 + +A section begins with a non-blank line whose first character is not a +"#"; blank lines or lines starting with "#" can be used as comments +between sections. The first line begins with a keyword which +identifies the section. The next line lists (in any +order) one or more parameters for the table. Each parameter is a +keyword followed by one or more numeric values. + +The parameter "N" is required. It should be the same than the parameter "N" of the ".3b" file, +otherwise its value is overwritten. "N" determines the number of table +entries "M" that follow: "M = N * N * (N+1)" (symmetric triplet, e.g. SiCC) or +"M = 2 * N * N * N" (asymmetric triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872" +in the above symmetric example. The parameters "rmin" and "rmax" are also required +and determine the minimum and maximum of the inter-particle distances +:math:`r_{ij}` and :math:`r_{ik}`. + +Following a blank line, the next M lines of the angular table file list the tabulated values. +On each line, the first value is the index from 1 to M, the second value is the distance +:math:`r_{ij}`, the third value is the distance :math:`r_{ik}`, the fourth value +is the angle :math:`\theta_{ijk})`, the next six values are the force constants :math:`f_{i1}`, +:math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, and the +last value is the energy e. + +Note that one three-body potential file can contain many sections, each with a tabulated +potential. LAMMPS reads the file section by section until it finds +one that matches the specified *keyword* of appropriate section of the ".3b" file. + +At the moment, only the *style* *linear* is allowed and implemented. After reading in the +force table, it is internally stored in LAMMPS as a lookup table. For each triplet +configuration occuring in the simulation within the cutoff distance, +the next nearest tabulated triplet configuration is looked up. No interpolation is done. +This allows for a very efficient force calculation +with the stored force constants and energies. Due to the know table structure, the lookup +can be done efficiently. It has been tested (:ref:`Scherer2 `) that with a reasonably +small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential +with tabulated three-body interactions (:doc:`pair_style sw/table `) while +the table format of this pair style allows for more flexible three-body interactions. + +As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the +elements listed in the pair_coeff command. It can also contain +entries for additional elements not being used in a particular +simulation; LAMMPS ignores those entries. + +For a single-element simulation, only a single entry is required +(e.g. SiSiSi). For a two-element simulation, the file must contain 8 +entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that +specify 3b parameters for all permutations of the two elements +interacting in three-body configurations. Thus for 3 elements, 27 +entries would be required, etc. + +As annotated above, the first element in the entry is the center atom +in a three-body interaction. Thus an entry for SiCC means a Si atom +with 2 C atoms as neighbors. The tabulated three-body forces can in +principle be specific to the three elements of the configuration. +However, the user must ensure that it makes physically sense. +E.g., the tabulated three-body forces for the +entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with +r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, +and :math:`f_{j2}` with :math:`f_{k2}`. + + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +As all interactions are tabulated, no mixing is performed. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. +Thus, you need to re-specify the pair_style and pair_coeff commands in an input +script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This is a user pair style. For more information, see :ref:`Scherer2 `. It is only enabled +if LAMMPS was explicitly built with it. + +This pair style requires the :doc:`newton ` setting to be "on" +for pair interactions. + +For an example of a three-body potential file, have a look at the tutorial +in the tutorial folder. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + + +---------- + +.. _Scherer2: + +**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194–3204 (2020). + From 18c9960db033fb24e035b80ef7c090614be4c82f Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:25:24 +0200 Subject: [PATCH 009/159] examples/pair_sw_3b_table/README: minor correction --- examples/PACKAGES/pair_sw_3b_table/README | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README index 9d158bf392..690adbc30a 100644 --- a/examples/PACKAGES/pair_sw_3b_table/README +++ b/examples/PACKAGES/pair_sw_3b_table/README @@ -4,7 +4,7 @@ Example for pair style sw/table This example contains all required input files for the simulation of CG SPC/E water with the user pair style sw/table, as well as a run.sh script. -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.h. +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp. Running the simulation, you will reproduce results of the following publication: From b8dfb23ede3dd7f781264baec0b902c99baa24e2 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:32:12 +0200 Subject: [PATCH 010/159] examples/PACKAGES/pair_sw_3b_table/README: corrections in the text --- examples/PACKAGES/pair_sw_3b_table/README | 29 +++++++++++------------ 1 file changed, 14 insertions(+), 15 deletions(-) diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_3b_table/README index 690adbc30a..2d00030fea 100644 --- a/examples/PACKAGES/pair_sw_3b_table/README +++ b/examples/PACKAGES/pair_sw_3b_table/README @@ -1,8 +1,8 @@ -Example for pair style sw/table -================================ +Example for pair style sw/3b/table + This example contains all required input files for the simulation of CG SPC/E water with -the user pair style sw/table, as well as a run.sh script. +the user pair style sw/3b/table, as well as a run.sh script. To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp. @@ -10,10 +10,10 @@ Running the simulation, you will reproduce results of the following publication: C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B -Here, a water molecule is represented by one coarse-grained (CG) bead. The -two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials -have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). -For more details, have a look at the publication. For a example on the parametrization, have a look at +Here, a water molecule is represented by one coarse-grained (CG) bead. +The two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). +For more details, have a look at the publication. +For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw. @@ -22,20 +22,19 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger- The lammps input file contains the lines specifying the pair style and coefficients: -- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair_style table with 1200 linear table entries and the pair_style sw/3b/table +- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table - pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table -- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair_style sw/3b/table +- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the -pair style sw/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all -parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair -style, the .sw file contains the -additional lines refering to the tabulated angular potential: +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces. +Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero. +As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential: - table_CG_CG_CG.txt - file name of tabulated angular potential - VOTCA - keyword for tabulated angular potential - linear - angular table is of linear style - 1001 - 1001 table entries -The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. +The LAMMPS simulation is a standard nvt simulation. +A dump file is output with the positions and forces every 10 time steps. You can calculate the pair distribution and compare it to the one(s) in the publicattion. From e890e5718e9a980fa7013d5ad2d0881836aae960 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 14:45:22 +0200 Subject: [PATCH 011/159] examples/PACKAGES/pair_3b_table: added example for new pair style 3b/table --- examples/PACKAGES/pair_3b_table/1-1-1.table | 1875 +++++++++ examples/PACKAGES/pair_3b_table/1-1-2.table | 3459 +++++++++++++++++ .../PACKAGES/pair_3b_table/CG-CG-CG.dist.new | 63 + .../PACKAGES/pair_3b_table/CG-CG.dist.new | 301 ++ examples/PACKAGES/pair_3b_table/README | 65 + .../pair_3b_table/calculate_distributions.xml | 29 + examples/PACKAGES/pair_3b_table/run.sh | 8 + examples/PACKAGES/pair_3b_table/spce.3b | 8 + examples/PACKAGES/pair_3b_table/spce.data | 1015 +++++ examples/PACKAGES/pair_3b_table/spce.in | 43 + examples/PACKAGES/pair_3b_table/spce_2.3b | 71 + examples/PACKAGES/pair_3b_table/spce_2.data | 1016 +++++ examples/PACKAGES/pair_3b_table/spce_2.in | 43 + .../PACKAGES/pair_3b_table/table_CG_CG.txt | 1203 ++++++ 14 files changed, 9199 insertions(+) create mode 100644 examples/PACKAGES/pair_3b_table/1-1-1.table create mode 100644 examples/PACKAGES/pair_3b_table/1-1-2.table create mode 100644 examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new create mode 100644 examples/PACKAGES/pair_3b_table/CG-CG.dist.new create mode 100644 examples/PACKAGES/pair_3b_table/README create mode 100644 examples/PACKAGES/pair_3b_table/calculate_distributions.xml create mode 100755 examples/PACKAGES/pair_3b_table/run.sh create mode 100644 examples/PACKAGES/pair_3b_table/spce.3b create mode 100644 examples/PACKAGES/pair_3b_table/spce.data create mode 100644 examples/PACKAGES/pair_3b_table/spce.in create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.3b create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.data create mode 100644 examples/PACKAGES/pair_3b_table/spce_2.in create mode 100644 examples/PACKAGES/pair_3b_table/table_CG_CG.txt diff --git a/examples/PACKAGES/pair_3b_table/1-1-1.table b/examples/PACKAGES/pair_3b_table/1-1-1.table new file mode 100644 index 0000000000..76d8f8a9ec --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/1-1-1.table @@ -0,0 +1,1875 @@ +ENTRY1 +N 12 rmin 2.55 rmax 3.65 + +1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8 0.0 +2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95 0.0 +3 2.55 2.55 18.75 -394.167 -243.287 394.167 1722.21 243.287 -1722.21 0.0 +4 2.55 2.55 26.25 -218.789 -127.402 218.789 560.206 127.402 -560.206 0.0 +5 2.55 2.55 33.75 -104.252 -59.5774 104.252 156.639 59.5774 -156.639 0.0 +6 2.55 2.55 41.25 -41.0722 -24.6716 41.072 36.4446 24.6716 -36.4446 0.0 +7 2.55 2.55 48.75 -12.357 -8.38061 12.3571 7.1117 8.38062 -7.1117 0.0 +8 2.55 2.55 56.25 -2.29912 -1.68047 2.29907 0.91657 1.68048 -0.916568 0.0 +9 2.55 2.55 63.75 -0.0509977 0.327321 0.0509129 -0.304729 -0.327319 0.30474 0.0 +10 2.55 2.55 71.25 0.0345509 0.431792 -0.0345867 -0.382614 -0.431782 0.382616 0.0 +11 2.55 2.55 78.75 -0.00019898 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0.997098635 i +14.25 0.9980037804 i +14.3 1.013908132 i +14.35 1.001934888 i +14.4 1.006664102 i +14.45 0.991726169 i +14.5 0.9912580833 i +14.55 1.008190614 i +14.6 0.9970967502 i +14.65 0.9958736094 i +14.7 0.9903643889 i +14.75 0.9965217067 i +14.8 0.998001776 i +14.85 1.000587917 i +14.9 0.9950512374 i +14.95 0.9958385369 i +15 1.001436413 i diff --git a/examples/PACKAGES/pair_3b_table/README b/examples/PACKAGES/pair_3b_table/README new file mode 100644 index 0000000000..d01c00afdd --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/README @@ -0,0 +1,65 @@ +Example for pair style 3b/table + + +This example contains all required input files for the simulation of CG SPC/E water with +the user pair style 3b/table, as well as a run.sh script. + +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_3b_table.h and pair_3b_table.cpp. + +Running the simulations, you will reproduce results of the following publication: + +C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, J. Chem. Theor. Comp., 16(5):3194–3204, 2020, https://doi.org/10.1021/acs.jctc.9b01256 + +Here, a water molecule is represented by one coarse-grained (CG) bead. The example contains +two parts. +The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have been parametrized with the kernel-based machine learning (ML) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). +For a general description of the table format have a look at the documentation of this pair style. +For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml. +In both cases, the parametrization has been done according to the three-body forces of the FM tabulated Stillinger-Weber (sw/3b/table) potential with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. + +For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a three-body file (spce.3b). + +The lammps input file contains the lines specifying the pair style and coefficients: + +- pair_style hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table +- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table +- pair_coeff * * 3b/table spce.3b type - set the name of 3body file and bead type for the pair style 3b/table + +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style 3b/table is only used to calculate the three-body forces. +The tabulated pair interaction is the same as in the example of the sw/3b/table pair style: examples/PACKAGES/pair_sw_3b_table + +To run the simulation, one needs an additional 3body file (spce.3b). +It has the following structure: + +- type - relates to keyword type in LAMMPS input file +- type - relates to keyword type in LAMMPS input file +- type - relates to keyword type in LAMMPS input file +- 3.7 - cutoff in Ang +- 1-1-1.table - name of 3-body force table +- ENTRY1 - keyword in 3-body force table for this interaction +- linear - interpolation is linear +- 12 - number of grid points in radial direction (automatically sets grid size, in this case to 1872) + +As there is only one atom type (1), the force table is symmetric and contains "M = N * N * (N+1)" (12 * 12 * 13 = 1872) entries. + +The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. +You can calculate the pair distribution and compare it to the ones in the publication. + +For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the three-body file (spce_2.3b). +Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2. +This is done to demonstrate how to run a simulation with different atom types. + +Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients: + +- pair_style hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table +- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table +- pair_coeff * * 3b/table spce_2.3b type1 type2 - set the name of 3body file and bead type for the pair style 3b/table + +Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the 3body file (spce_2.3b). +For this (artificial) two-element simulation, the 3body file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2. +Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table). +1-1-2.table contains exactly the force constants as 1-1-1.table. +However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries. + +Now run the simulation. The theromodynamic output, as well as, the pair correlation function should be exactly the same as for the first part of the example. diff --git a/examples/PACKAGES/pair_3b_table/calculate_distributions.xml b/examples/PACKAGES/pair_3b_table/calculate_distributions.xml new file mode 100644 index 0000000000..f2510d4f21 --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/calculate_distributions.xml @@ -0,0 +1,29 @@ + + + grid + + + + + CG-CG + 1 + 1 + 0.0 + 15.0 + 0.05 + + + + + + CG-CG-CG + 1 + 1 + 1 + 1 + 0.0 + 3.1 + 0.05 + 3.7 + + diff --git a/examples/PACKAGES/pair_3b_table/run.sh b/examples/PACKAGES/pair_3b_table/run.sh new file mode 100755 index 0000000000..c87c01e23e --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/run.sh @@ -0,0 +1,8 @@ +#! /bin/bash -e + +#run the LAMMPS simulation of the first part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table) +lmp < spce.in > spce.out + +#run the LAMMPS simulation of the second part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table) +lmp < spce_2.in > spce_2.out + diff --git a/examples/PACKAGES/pair_3b_table/spce.3b b/examples/PACKAGES/pair_3b_table/spce.3b new file mode 100644 index 0000000000..07f9b66433 --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce.3b @@ -0,0 +1,8 @@ +type +type +type +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 diff --git a/examples/PACKAGES/pair_3b_table/spce.data b/examples/PACKAGES/pair_3b_table/spce.data new file mode 100644 index 0000000000..a56ab1b10c --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce.data @@ -0,0 +1,1015 @@ +Data File for CG Water + +1000 atoms +1 atom types + +0 31.0648 xlo xhi +0 31.0648 ylo yhi +0 31.0648 zlo zhi + +Masses + +1 18.0154 + +Atoms + +1 1 18.26 24.7 15.77 +2 1 12.63 1.42 27.01 +3 1 10.39 29.11 13.56 +4 1 26.47 16.64 7.23 +5 1 10.66 23.41 27.33 +6 1 19.08 3.2 21.63 +7 1 11.17 26.19 1.44 +8 1 4.61 4.04 25.72 +9 1 4.61 22.91 8.33 +10 1 30.61 22.71 25.18 +11 1 6.38 18.92 16.87 +12 1 17.83 12.53 11.09 +13 1 14.89 2.43 22.44 +14 1 28.36 30.9 26.38 +15 1 25.73 28.56 8.32 +16 1 19.61 20.22 4.43 +17 1 25.96 30.32 24.22 +18 1 14.51 17.35 16.41 +19 1 30.23 17.26 10.71 +20 1 22.68 23.23 2.3 +21 1 10.89 15.76 14.33 +22 1 1.46 20.46 12.48 +23 1 12.73 19.57 2.71 +24 1 1.21 12.02 9.88 +25 1 2.63 14.4 23.71 +26 1 16.91 20.37 4.73 +27 1 28.02 7.7 30.08 +28 1 21.22 22.47 19.66 +29 1 14.0 28.15 0.14 +30 1 19.62 19.73 1.11 +31 1 28.29 24.36 10.15 +32 1 14.05 1.1 17.64 +33 1 12.2 23.75 24.83 +34 1 24.56 26.02 13.57 +35 1 12.13 8.39 7.17 +36 1 20.47 22.28 25.02 +37 1 11.06 7.63 24.11 +38 1 6.52 22.64 30.46 +39 1 16.51 24.78 18.58 +40 1 30.18 20.56 29.19 +41 1 25.26 7.8 25.98 +42 1 20.37 4.16 3.88 +43 1 18.85 27.34 27.83 +44 1 17.72 29.84 12.78 +45 1 19.26 14.48 19.38 +46 1 29.73 4.46 4.96 +47 1 9.52 26.27 30.33 +48 1 6.55 9.25 20.32 +49 1 10.49 1.91 23.31 +50 1 17.63 1.17 14.48 +51 1 1.56 25.17 4.69 +52 1 9.08 10.39 2.29 +53 1 25.92 7.4 21.53 +54 1 25.3 5.14 28.4 +55 1 5.63 23.26 19.85 +56 1 9.6 9.85 24.85 +57 1 3.32 2.77 9.12 +58 1 28.54 15.28 22.18 +59 1 20.45 8.24 18.25 +60 1 12.86 3.73 11.61 +61 1 7.42 12.05 13.54 +62 1 1.73 28.54 25.27 +63 1 3.25 22.18 23.7 +64 1 3.27 25.38 2.24 +65 1 13.46 15.67 19.28 +66 1 31.0 6.91 13.61 +67 1 4.85 27.3 12.67 +68 1 24.48 13.52 4.98 +69 1 23.93 29.62 19.71 +70 1 5.03 13.35 19.5 +71 1 24.58 13.46 19.59 +72 1 7.42 6.82 9.03 +73 1 28.76 15.1 3.33 +74 1 12.38 17.21 6.63 +75 1 15.75 21.23 27.02 +76 1 4.58 5.06 28.19 +77 1 26.04 23.3 25.38 +78 1 30.02 7.27 9.52 +79 1 6.93 10.03 24.54 +80 1 5.61 26.93 27.34 +81 1 29.12 19.12 5.54 +82 1 18.44 27.8 14.75 +83 1 14.1 23.13 9.78 +84 1 24.12 5.55 20.72 +85 1 2.52 10.99 18.44 +86 1 1.76 6.41 21.47 +87 1 25.22 9.56 30.66 +88 1 11.87 13.25 9.12 +89 1 19.46 0.3 22.07 +90 1 28.82 12.29 11.36 +91 1 28.47 30.29 14.09 +92 1 25.51 20.94 24.33 +93 1 1.14 25.4 8.76 +94 1 1.33 27.98 3.09 +95 1 20.57 26.97 -0.04 +96 1 22.73 1.18 0.62 +97 1 19.16 16.99 30.52 +98 1 0.39 9.65 9.02 +99 1 4.41 7.21 3.22 +100 1 11.07 30.64 25.91 +101 1 7.93 25.84 26.26 +102 1 26.76 2.51 2.93 +103 1 30.8 18.15 18.49 +104 1 10.2 7.46 30.44 +105 1 4.77 20.39 26.99 +106 1 25.27 26.77 1.64 +107 1 28.51 13.99 9.33 +108 1 13.86 8.04 24.9 +109 1 30.67 29.88 23.01 +110 1 29.49 30.58 30.02 +111 1 28.74 5.08 30.95 +112 1 13.21 4.31 30.96 +113 1 5.27 3.66 5.02 +114 1 29.43 7.99 17.07 +115 1 4.19 1.37 16.63 +116 1 1.27 27.81 16.56 +117 1 30.64 5.73 25.91 +118 1 10.33 5.33 26.48 +119 1 11.56 21.77 14.77 +120 1 26.46 27.17 5.7 +121 1 14.85 25.79 8.64 +122 1 22.62 6.18 17.61 +123 1 3.45 18.53 11.84 +124 1 11.65 18.17 15.97 +125 1 23.16 17.0 1.5 +126 1 18.92 16.01 3.98 +127 1 30.05 0.25 5.23 +128 1 26.06 11.96 21.96 +129 1 16.82 2.0 10.25 +130 1 19.58 2.63 24.75 +131 1 20.09 14.75 26.62 +132 1 3.14 0.05 26.13 +133 1 4.86 11.79 12.99 +134 1 1.86 11.32 28.57 +135 1 8.82 28.6 6.22 +136 1 20.85 24.68 23.87 +137 1 7.58 25.15 3.44 +138 1 23.46 9.13 8.11 +139 1 6.45 10.24 27.37 +140 1 15.06 10.35 26.71 +141 1 13.8 18.39 26.5 +142 1 5.11 7.7 5.83 +143 1 23.27 23.16 6.67 +144 1 6.33 1.31 11.37 +145 1 14.66 22.28 21.43 +146 1 7.9 8.65 0.61 +147 1 21.83 3.67 26.17 +148 1 1.41 23.66 11.09 +149 1 10.19 17.23 22.71 +150 1 29.53 27.31 23.19 +151 1 28.69 11.38 2.33 +152 1 1.07 2.97 14.53 +153 1 23.47 30.53 14.32 +154 1 1.59 18.83 14.75 +155 1 20.38 30.6 24.38 +156 1 19.81 29.95 27.9 +157 1 12.68 27.59 26.46 +158 1 20.46 9.14 29.06 +159 1 8.69 13.98 24.71 +160 1 0.72 9.29 30.28 +161 1 11.81 20.55 12.28 +162 1 23.8 13.8 9.4 +163 1 13.63 0.51 0.95 +164 1 2.33 6.68 14.95 +165 1 15.98 6.35 25.28 +166 1 7.38 14.88 18.44 +167 1 17.07 20.48 29.16 +168 1 14.53 1.49 8.4 +169 1 28.45 1.21 20.58 +170 1 0.07 5.28 29.45 +171 1 26.0 9.98 15.37 +172 1 14.56 6.91 14.46 +173 1 20.6 9.09 23.04 +174 1 26.02 4.59 0.14 +175 1 5.21 21.9 17.55 +176 1 2.44 7.72 1.47 +177 1 1.25 30.0 13.48 +178 1 27.27 23.13 14.61 +179 1 24.04 15.61 21.64 +180 1 25.13 5.24 17.43 +181 1 4.2 15.98 12.34 +182 1 26.92 13.54 12.87 +183 1 3.38 19.38 9.08 +184 1 27.75 25.03 2.15 +185 1 26.13 20.68 16.54 +186 1 8.3 14.6 13.49 +187 1 3.04 22.87 29.93 +188 1 9.5 26.41 21.23 +189 1 6.53 2.16 2.75 +190 1 6.37 29.04 2.63 +191 1 26.58 4.38 19.69 +192 1 28.44 6.56 14.66 +193 1 25.55 11.1 28.03 +194 1 25.5 18.39 28.73 +195 1 27.67 23.47 5.65 +196 1 13.69 14.81 16.17 +197 1 22.97 27.61 24.11 +198 1 2.06 18.58 30.22 +199 1 2.07 7.13 29.2 +200 1 13.0 7.26 17.76 +201 1 10.04 16.22 30.62 +202 1 6.54 9.8 17.47 +203 1 5.65 12.68 0.64 +204 1 20.84 20.25 23.02 +205 1 22.48 27.63 21.48 +206 1 15.61 22.73 5.36 +207 1 3.52 30.36 6.24 +208 1 6.38 17.25 26.36 +209 1 14.13 10.57 22.63 +210 1 10.22 25.11 3.64 +211 1 16.63 14.7 25.08 +212 1 3.51 29.69 2.76 +213 1 19.2 11.9 21.44 +214 1 30.8 23.85 14.75 +215 1 21.02 14.34 12.4 +216 1 2.75 22.13 27.29 +217 1 29.27 14.29 6.8 +218 1 8.44 20.67 5.23 +219 1 9.42 20.06 22.95 +220 1 30.83 10.64 19.73 +221 1 19.33 14.14 8.94 +222 1 14.18 11.32 18.19 +223 1 26.55 2.39 28.55 +224 1 6.83 16.57 8.9 +225 1 13.98 8.79 1.97 +226 1 4.94 3.0 23.16 +227 1 25.39 29.46 0.63 +228 1 15.32 16.43 2.45 +229 1 5.26 29.73 29.87 +230 1 26.92 14.84 19.93 +231 1 11.87 30.08 4.52 +232 1 7.17 6.71 2.23 +233 1 10.46 1.13 18.11 +234 1 28.59 20.57 25.68 +235 1 26.54 4.84 8.44 +236 1 16.46 18.37 26.15 +237 1 30.53 0.74 15.31 +238 1 27.25 6.31 27.09 +239 1 22.42 1.65 3.87 +240 1 17.85 3.77 8.02 +241 1 11.82 8.23 11.15 +242 1 8.62 27.66 15.87 +243 1 25.19 1.89 18.37 +244 1 14.0 21.96 30.21 +245 1 29.3 1.73 28.29 +246 1 9.35 24.02 12.03 +247 1 1.05 21.5 0.35 +248 1 21.87 20.54 2.54 +249 1 10.59 15.98 17.51 +250 1 22.76 6.0 9.32 +251 1 0.31 9.13 11.87 +252 1 29.16 25.13 18.29 +253 1 1.23 29.08 7.75 +254 1 30.01 28.49 26.21 +255 1 1.87 5.92 5.03 +256 1 1.15 10.27 22.35 +257 1 11.83 10.31 5.16 +258 1 20.89 8.28 8.14 +259 1 13.48 11.78 28.37 +260 1 6.82 10.48 10.25 +261 1 7.34 4.49 18.73 +262 1 5.49 22.37 14.23 +263 1 12.31 21.05 27.47 +264 1 24.09 17.4 8.65 +265 1 22.03 11.54 20.98 +266 1 16.68 13.17 0.68 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1 13.13 11.34 24.9 +310 1 24.33 13.0 13.32 +311 1 8.21 29.74 24.23 +312 1 21.79 28.0 5.85 +313 1 13.74 20.08 10.26 +314 1 20.92 24.38 6.01 +315 1 9.83 29.56 17.99 +316 1 26.66 30.76 2.95 +317 1 24.34 3.08 1.67 +318 1 28.09 10.69 23.33 +319 1 7.08 25.28 0.77 +320 1 15.34 1.12 29.82 +321 1 26.07 12.55 7.74 +322 1 16.85 0.81 21.24 +323 1 9.96 0.57 6.36 +324 1 29.4 2.54 1.18 +325 1 5.81 1.0 5.42 +326 1 25.16 24.89 11.15 +327 1 15.43 24.93 13.71 +328 1 24.6 10.06 10.58 +329 1 20.4 12.04 15.51 +330 1 15.72 18.9 0.21 +331 1 16.5 17.21 28.81 +332 1 16.79 3.11 12.74 +333 1 22.75 6.22 6.6 +334 1 8.09 19.86 30.92 +335 1 24.15 8.75 23.65 +336 1 12.24 30.51 15.39 +337 1 8.15 26.8 18.69 +338 1 0.1 15.0 15.49 +339 1 29.84 15.71 30.0 +340 1 15.39 18.25 11.17 +341 1 1.2 15.49 18.8 +342 1 27.55 9.81 17.9 +343 1 18.93 8.9 10.06 +344 1 28.35 12.36 4.82 +345 1 11.21 13.71 30.62 +346 1 2.5 16.67 16.33 +347 1 0.47 4.2 6.99 +348 1 23.72 4.38 12.28 +349 1 16.59 3.54 16.9 +350 1 17.31 17.81 15.8 +351 1 11.58 0.3 21.21 +352 1 23.67 21.91 15.84 +353 1 7.74 2.78 23.52 +354 1 14.34 9.65 4.52 +355 1 23.35 10.88 14.55 +356 1 3.51 10.03 20.99 +357 1 14.63 21.34 1.75 +358 1 24.37 8.39 2.96 +359 1 14.8 15.5 30.48 +360 1 2.59 1.32 12.76 +361 1 0.16 13.81 25.49 +362 1 11.26 10.11 27.84 +363 1 27.8 18.65 15.07 +364 1 5.07 5.43 21.33 +365 1 14.06 5.26 19.67 +366 1 3.76 18.23 19.36 +367 1 26.68 27.25 10.67 +368 1 7.72 19.58 13.64 +369 1 29.48 16.94 16.45 +370 1 28.18 13.38 30.28 +371 1 29.97 10.41 16.17 +372 1 11.97 28.73 29.31 +373 1 14.88 0.79 25.43 +374 1 8.98 23.85 7.66 +375 1 4.78 8.21 9.79 +376 1 21.74 20.61 28.64 +377 1 20.36 18.75 17.92 +378 1 12.61 21.65 23.18 +379 1 6.36 29.76 8.49 +380 1 12.51 26.69 18.69 +381 1 22.2 17.41 6.86 +382 1 11.7 6.53 21.66 +383 1 4.62 16.22 3.24 +384 1 0.76 13.73 0.83 +385 1 21.91 13.43 5.67 +386 1 17.36 6.16 4.12 +387 1 0.34 28.1 11.89 +388 1 2.43 26.92 20.47 +389 1 0.99 22.41 4.14 +390 1 23.77 24.66 24.16 +391 1 22.41 7.79 20.57 +392 1 16.4 22.82 23.46 +393 1 24.68 28.28 17.44 +394 1 14.99 26.21 27.12 +395 1 0.75 13.41 7.7 +396 1 16.43 5.69 21.09 +397 1 19.5 6.71 27.89 +398 1 14.32 17.4 22.9 +399 1 29.04 27.81 19.17 +400 1 9.52 19.68 10.69 +401 1 5.33 27.17 17.3 +402 1 5.2 12.64 9.11 +403 1 9.8 6.14 19.74 +404 1 9.86 22.71 1.2 +405 1 0.84 12.31 14.9 +406 1 18.79 12.07 17.76 +407 1 27.21 25.79 14.27 +408 1 6.11 1.01 19.83 +409 1 8.44 5.68 12.85 +410 1 22.42 26.4 1.81 +411 1 24.0 20.11 18.63 +412 1 2.32 26.11 12.18 +413 1 26.06 7.28 15.77 +414 1 9.96 9.13 19.49 +415 1 10.74 12.01 25.79 +416 1 30.39 1.07 11.77 +417 1 9.49 20.19 26.63 +418 1 15.99 30.59 6.78 +419 1 11.0 30.74 0.96 +420 1 23.67 30.14 22.75 +421 1 24.14 9.9 19.82 +422 1 5.88 5.5 7.25 +423 1 3.45 10.72 9.52 +424 1 11.78 25.26 29.31 +425 1 15.95 27.28 17.71 +426 1 17.99 16.5 8.95 +427 1 28.47 0.47 23.29 +428 1 14.06 1.39 12.17 +429 1 19.28 23.85 8.27 +430 1 13.62 4.42 14.21 +431 1 2.98 9.89 12.04 +432 1 7.35 14.53 10.79 +433 1 15.55 0.87 3.17 +434 1 7.7 24.24 23.88 +435 1 17.61 8.64 6.93 +436 1 5.17 26.9 3.74 +437 1 1.06 17.17 27.8 +438 1 18.8 9.64 19.81 +439 1 8.36 1.64 0.63 +440 1 13.68 14.97 7.75 +441 1 29.56 0.55 17.98 +442 1 3.01 24.45 14.3 +443 1 11.98 7.48 26.92 +444 1 19.13 24.44 27.57 +445 1 11.75 14.57 11.88 +446 1 13.1 4.54 22.64 +447 1 7.2 21.26 28.21 +448 1 24.85 22.96 28.77 +449 1 15.0 23.95 16.32 +450 1 24.6 14.43 15.56 +451 1 3.05 13.66 17.69 +452 1 3.0 3.39 6.37 +453 1 24.92 22.04 13.42 +454 1 21.24 2.56 17.68 +455 1 19.69 0.3 11.75 +456 1 5.73 29.89 26.41 +457 1 7.62 30.1 0.37 +458 1 14.62 28.23 20.86 +459 1 8.72 5.14 23.94 +460 1 9.94 25.78 9.45 +461 1 17.3 4.53 0.74 +462 1 17.58 12.58 14.58 +463 1 8.64 2.55 20.15 +464 1 21.07 10.96 26.32 +465 1 27.85 4.23 10.9 +466 1 20.41 29.07 20.84 +467 1 9.35 12.65 10.7 +468 1 9.88 0.73 3.41 +469 1 26.64 20.78 1.33 +470 1 25.47 19.72 10.96 +471 1 1.01 5.01 12.19 +472 1 10.11 27.98 23.8 +473 1 17.51 0.24 28.51 +474 1 21.85 14.89 8.07 +475 1 18.22 12.88 29.4 +476 1 10.97 16.02 2.55 +477 1 4.3 25.33 5.86 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28.53 17.74 8.3 +857 1 28.99 9.49 7.65 +858 1 11.37 3.77 18.66 +859 1 11.01 23.57 6.0 +860 1 7.29 17.47 30.27 +861 1 18.92 10.24 0.36 +862 1 22.76 24.44 27.3 +863 1 14.27 13.05 5.04 +864 1 3.42 14.59 30.9 +865 1 9.31 22.34 24.75 +866 1 25.78 16.96 15.63 +867 1 7.18 22.01 12.25 +868 1 5.0 18.29 28.57 +869 1 23.36 20.87 22.7 +870 1 13.16 10.8 10.17 +871 1 6.42 24.78 7.47 +872 1 28.86 3.89 20.92 +873 1 4.8 3.05 13.07 +874 1 27.07 3.53 5.63 +875 1 13.11 28.33 23.92 +876 1 14.84 13.88 20.8 +877 1 15.81 7.0 16.91 +878 1 23.41 25.39 20.56 +879 1 26.08 0.43 14.19 +880 1 6.28 17.41 19.28 +881 1 2.74 4.79 19.54 +882 1 20.98 26.42 10.11 +883 1 24.18 28.48 29.18 +884 1 12.74 29.99 12.8 +885 1 27.22 16.82 18.13 +886 1 2.08 19.98 18.27 +887 1 22.0 23.67 17.16 +888 1 17.83 3.01 29.13 +889 1 9.59 26.62 13.51 +890 1 11.48 2.18 13.45 +891 1 13.57 15.29 26.47 +892 1 1.72 0.72 9.92 +893 1 2.14 30.76 17.27 +894 1 17.9 15.88 1.47 +895 1 13.47 5.84 28.76 +896 1 8.96 22.14 21.0 +897 1 12.96 24.15 0.94 +898 1 26.13 23.25 8.89 +899 1 6.01 28.65 6.08 +900 1 22.88 20.21 6.1 +901 1 30.34 20.77 10.49 +902 1 12.19 28.16 10.6 +903 1 5.8 5.33 30.84 +904 1 29.83 26.29 15.91 +905 1 18.28 0.14 5.58 +906 1 1.91 17.34 5.88 +907 1 24.05 18.42 22.53 +908 1 10.82 21.55 3.57 +909 1 11.29 26.73 5.6 +910 1 21.34 14.41 3.22 +911 1 12.61 18.99 24.17 +912 1 25.02 18.6 25.9 +913 1 29.0 21.05 13.14 +914 1 17.72 27.28 30.27 +915 1 30.56 24.81 23.12 +916 1 17.09 20.05 24.02 +917 1 7.35 6.83 21.31 +918 1 3.39 22.32 21.05 +919 1 2.28 29.8 30.23 +920 1 5.29 25.66 14.8 +921 1 26.16 30.72 21.04 +922 1 21.63 6.32 11.68 +923 1 15.45 18.06 4.65 +924 1 5.76 28.33 24.04 +925 1 15.08 29.21 16.09 +926 1 18.76 6.14 6.94 +927 1 22.31 30.25 26.46 +928 1 18.49 22.04 30.93 +929 1 11.15 16.42 9.89 +930 1 4.34 7.98 30.25 +931 1 9.29 29.92 8.58 +932 1 22.97 27.09 8.04 +933 1 20.71 16.7 15.75 +934 1 30.36 7.49 5.24 +935 1 29.56 19.54 0.83 +936 1 30.71 14.04 20.91 +937 1 19.36 4.06 27.14 +938 1 23.41 10.8 2.14 +939 1 1.51 1.32 0.44 +940 1 8.16 14.39 1.63 +941 1 20.66 6.74 4.62 +942 1 20.78 26.26 3.85 +943 1 5.11 15.12 21.64 +944 1 12.53 20.03 17.67 +945 1 28.63 18.4 12.56 +946 1 1.95 21.69 8.08 +947 1 21.53 0.93 7.84 +948 1 2.69 22.51 17.17 +949 1 19.29 22.12 6.05 +950 1 23.68 2.14 11.01 +951 1 27.14 17.8 3.72 +952 1 2.22 14.81 3.31 +953 1 23.1 6.43 14.62 +954 1 0.22 12.59 3.57 +955 1 13.21 22.86 3.67 +956 1 13.45 2.1 20.14 +957 1 12.52 17.12 0.46 +958 1 3.07 27.45 9.03 +959 1 15.33 10.95 11.78 +960 1 0.05 4.26 9.75 +961 1 23.05 16.98 24.69 +962 1 16.15 16.28 6.51 +963 1 30.05 28.87 9.61 +964 1 6.67 29.5 16.95 +965 1 21.95 14.44 14.94 +966 1 22.58 22.47 30.33 +967 1 21.34 19.29 9.9 +968 1 29.31 21.79 20.79 +969 1 5.55 2.56 30.23 +970 1 25.88 3.17 22.22 +971 1 22.38 18.32 30.08 +972 1 6.27 19.24 8.86 +973 1 0.34 24.29 1.49 +974 1 20.49 24.13 0.25 +975 1 2.94 1.41 2.74 +976 1 24.88 25.38 7.35 +977 1 28.18 14.89 14.6 +978 1 7.84 30.36 4.39 +979 1 14.54 9.59 14.4 +980 1 27.63 12.3 15.83 +981 1 11.15 14.17 27.97 +982 1 25.27 20.88 8.35 +983 1 17.06 14.76 27.78 +984 1 3.9 14.79 15.06 +985 1 13.81 3.82 17.03 +986 1 28.55 24.1 26.15 +987 1 29.28 21.79 15.76 +988 1 15.05 30.12 27.83 +989 1 15.42 3.77 6.76 +990 1 22.65 12.12 11.24 +991 1 11.29 4.96 2.18 +992 1 2.15 7.43 7.57 +993 1 30.21 10.13 26.21 +994 1 24.42 22.18 4.42 +995 1 8.68 14.72 22.08 +996 1 23.1 6.9 27.1 +997 1 18.71 27.2 21.72 +998 1 14.12 12.7 30.76 +999 1 18.81 6.5 10.98 +1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/pair_3b_table/spce.in b/examples/PACKAGES/pair_3b_table/spce.in new file mode 100644 index 0000000000..c5b72c4f9a --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce.in @@ -0,0 +1,43 @@ +log none + +units real +atom_style atomic + +read_data spce.data + +#hybrid pair style consisting of +#pair_style table to read in CG pair potential +#pair_style 3b/table for tabulated 3b interactions +pair_style hybrid/overlay table linear 1200 3b/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * 3b/table spce.3b type + +#nvt run with nose-hoover thermostat +#time coupling of 100 ts for thermostat +#target T is 300 K +fix 1 all nvt temp 300.0 300.0 200.0 + +#create initial velocities +velocity all create 300 432567 dist uniform +#remove center of mass linear momentum +velocity all zero linear + +#remove center of mass linear momentum every 1000 time steps in each cartesian direction +fix remove all momentum 1000 linear 1 1 1 + +#timestep of 2 fs +timestep 2.0 + +#print out thermodynamic info every 100 ts +thermo 100 + +#run 10000 ts +run 10000 + +#write out dump file every 10 ts for 100000 ts +dump 2 all custom 10 spce.dump id type x y z fx fy fz +run 100000 + +undump 2 diff --git a/examples/PACKAGES/pair_3b_table/spce_2.3b b/examples/PACKAGES/pair_3b_table/spce_2.3b new file mode 100644 index 0000000000..52fcd1e5e9 --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce_2.3b @@ -0,0 +1,71 @@ +type1 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type1 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 + + + + + + + diff --git a/examples/PACKAGES/pair_3b_table/spce_2.data b/examples/PACKAGES/pair_3b_table/spce_2.data new file mode 100644 index 0000000000..a0dbff24e5 --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce_2.data @@ -0,0 +1,1016 @@ +Data File for CG Water + +1000 atoms +2 atom types + +0 31.0648 xlo xhi +0 31.0648 ylo yhi +0 31.0648 zlo zhi + +Masses + +1 18.0154 +2 18.0154 + +Atoms + +1 2 18.26 24.7 15.77 +2 2 12.63 1.42 27.01 +3 2 10.39 29.11 13.56 +4 2 26.47 16.64 7.23 +5 2 10.66 23.41 27.33 +6 2 19.08 3.2 21.63 +7 2 11.17 26.19 1.44 +8 2 4.61 4.04 25.72 +9 2 4.61 22.91 8.33 +10 2 30.61 22.71 25.18 +11 2 6.38 18.92 16.87 +12 2 17.83 12.53 11.09 +13 2 14.89 2.43 22.44 +14 2 28.36 30.9 26.38 +15 2 25.73 28.56 8.32 +16 2 19.61 20.22 4.43 +17 2 25.96 30.32 24.22 +18 2 14.51 17.35 16.41 +19 2 30.23 17.26 10.71 +20 2 22.68 23.23 2.3 +21 2 10.89 15.76 14.33 +22 2 1.46 20.46 12.48 +23 2 12.73 19.57 2.71 +24 2 1.21 12.02 9.88 +25 2 2.63 14.4 23.71 +26 2 16.91 20.37 4.73 +27 2 28.02 7.7 30.08 +28 2 21.22 22.47 19.66 +29 2 14.0 28.15 0.14 +30 2 19.62 19.73 1.11 +31 2 28.29 24.36 10.15 +32 2 14.05 1.1 17.64 +33 2 12.2 23.75 24.83 +34 2 24.56 26.02 13.57 +35 2 12.13 8.39 7.17 +36 2 20.47 22.28 25.02 +37 2 11.06 7.63 24.11 +38 2 6.52 22.64 30.46 +39 2 16.51 24.78 18.58 +40 2 30.18 20.56 29.19 +41 2 25.26 7.8 25.98 +42 2 20.37 4.16 3.88 +43 2 18.85 27.34 27.83 +44 2 17.72 29.84 12.78 +45 2 19.26 14.48 19.38 +46 2 29.73 4.46 4.96 +47 2 9.52 26.27 30.33 +48 2 6.55 9.25 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2.14 30.76 17.27 +894 1 17.9 15.88 1.47 +895 1 13.47 5.84 28.76 +896 1 8.96 22.14 21.0 +897 1 12.96 24.15 0.94 +898 1 26.13 23.25 8.89 +899 1 6.01 28.65 6.08 +900 1 22.88 20.21 6.1 +901 1 30.34 20.77 10.49 +902 1 12.19 28.16 10.6 +903 1 5.8 5.33 30.84 +904 1 29.83 26.29 15.91 +905 1 18.28 0.14 5.58 +906 1 1.91 17.34 5.88 +907 1 24.05 18.42 22.53 +908 1 10.82 21.55 3.57 +909 1 11.29 26.73 5.6 +910 1 21.34 14.41 3.22 +911 1 12.61 18.99 24.17 +912 1 25.02 18.6 25.9 +913 1 29.0 21.05 13.14 +914 1 17.72 27.28 30.27 +915 1 30.56 24.81 23.12 +916 1 17.09 20.05 24.02 +917 1 7.35 6.83 21.31 +918 1 3.39 22.32 21.05 +919 1 2.28 29.8 30.23 +920 1 5.29 25.66 14.8 +921 1 26.16 30.72 21.04 +922 1 21.63 6.32 11.68 +923 1 15.45 18.06 4.65 +924 1 5.76 28.33 24.04 +925 1 15.08 29.21 16.09 +926 1 18.76 6.14 6.94 +927 1 22.31 30.25 26.46 +928 1 18.49 22.04 30.93 +929 1 11.15 16.42 9.89 +930 1 4.34 7.98 30.25 +931 1 9.29 29.92 8.58 +932 1 22.97 27.09 8.04 +933 1 20.71 16.7 15.75 +934 1 30.36 7.49 5.24 +935 1 29.56 19.54 0.83 +936 1 30.71 14.04 20.91 +937 1 19.36 4.06 27.14 +938 1 23.41 10.8 2.14 +939 1 1.51 1.32 0.44 +940 1 8.16 14.39 1.63 +941 1 20.66 6.74 4.62 +942 1 20.78 26.26 3.85 +943 1 5.11 15.12 21.64 +944 1 12.53 20.03 17.67 +945 1 28.63 18.4 12.56 +946 1 1.95 21.69 8.08 +947 1 21.53 0.93 7.84 +948 1 2.69 22.51 17.17 +949 1 19.29 22.12 6.05 +950 1 23.68 2.14 11.01 +951 1 27.14 17.8 3.72 +952 1 2.22 14.81 3.31 +953 1 23.1 6.43 14.62 +954 1 0.22 12.59 3.57 +955 1 13.21 22.86 3.67 +956 1 13.45 2.1 20.14 +957 1 12.52 17.12 0.46 +958 1 3.07 27.45 9.03 +959 1 15.33 10.95 11.78 +960 1 0.05 4.26 9.75 +961 1 23.05 16.98 24.69 +962 1 16.15 16.28 6.51 +963 1 30.05 28.87 9.61 +964 1 6.67 29.5 16.95 +965 1 21.95 14.44 14.94 +966 1 22.58 22.47 30.33 +967 1 21.34 19.29 9.9 +968 1 29.31 21.79 20.79 +969 1 5.55 2.56 30.23 +970 1 25.88 3.17 22.22 +971 1 22.38 18.32 30.08 +972 1 6.27 19.24 8.86 +973 1 0.34 24.29 1.49 +974 1 20.49 24.13 0.25 +975 1 2.94 1.41 2.74 +976 1 24.88 25.38 7.35 +977 1 28.18 14.89 14.6 +978 1 7.84 30.36 4.39 +979 1 14.54 9.59 14.4 +980 1 27.63 12.3 15.83 +981 1 11.15 14.17 27.97 +982 1 25.27 20.88 8.35 +983 1 17.06 14.76 27.78 +984 1 3.9 14.79 15.06 +985 1 13.81 3.82 17.03 +986 1 28.55 24.1 26.15 +987 1 29.28 21.79 15.76 +988 1 15.05 30.12 27.83 +989 1 15.42 3.77 6.76 +990 1 22.65 12.12 11.24 +991 1 11.29 4.96 2.18 +992 1 2.15 7.43 7.57 +993 1 30.21 10.13 26.21 +994 1 24.42 22.18 4.42 +995 1 8.68 14.72 22.08 +996 1 23.1 6.9 27.1 +997 1 18.71 27.2 21.72 +998 1 14.12 12.7 30.76 +999 1 18.81 6.5 10.98 +1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/pair_3b_table/spce_2.in b/examples/PACKAGES/pair_3b_table/spce_2.in new file mode 100644 index 0000000000..55db11b7cb --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/spce_2.in @@ -0,0 +1,43 @@ +log none + +units real +atom_style atomic + +read_data spce_2.data + +#hybrid pair style consisting of +#pair_style table to read in CG pair potential +#pair_style 3b/table for tabulated 3b interactions +pair_style hybrid/overlay table linear 1200 3b/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * 3b/table spce_2.3b type1 type2 + +#nvt run with nose-hoover thermostat +#time coupling of 100 ts for thermostat +#target T is 300 K +fix 1 all nvt temp 300.0 300.0 200.0 + +#create initial velocities +velocity all create 300 432567 dist uniform +#remove center of mass linear momentum +velocity all zero linear + +#remove center of mass linear momentum every 1000 time steps in each cartesian direction +fix remove all momentum 1000 linear 1 1 1 + +#timestep of 2 fs +timestep 2.0 + +#print out thermodynamic info every 100 ts +thermo 100 + +#run 10000 ts +run 10000 + +#write out dump file every 10 ts for 100000 ts +dump 2 all custom 10 spce_2.dump id type x y z fx fy fz +run 100000 + +undump 2 diff --git a/examples/PACKAGES/pair_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_3b_table/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/examples/PACKAGES/pair_3b_table/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 +2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 +3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 +4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 +5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16 +6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16 +7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15 +8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15 +9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15 +10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15 +11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15 +12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15 +13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15 +14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15 +15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15 +16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15 +17 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6.5247449720e-05 +1190 1.1900000000e+01 9.9027914890e-07 5.7253374050e-05 +1191 1.1910000000e+01 4.7794482020e-07 4.6374107540e-05 +1192 1.1920000000e+01 7.9430367210e-08 3.3872879470e-05 +1193 1.1930000000e+01 -1.9586145530e-07 2.1091406450e-05 +1194 1.1940000000e+01 -3.5038203430e-07 9.1537875640e-06 +1195 1.1950000000e+01 -3.9696232700e-07 -9.8173844310e-07 +1196 1.1960000000e+01 -3.5733509120e-07 -8.5097413050e-06 +1197 1.1970000000e+01 -2.6065437280e-07 -1.1346751290e-05 +1198 1.1980000000e+01 -1.4201270800e-07 -1.1393547340e-05 +1199 1.1990000000e+01 -4.0956496040e-08 -8.7451546660e-06 +1200 1.2000000000e+01 0.0000000000e+00 -1.0906638080e-06 From 48f477e4b4fe4ba38735b6113c9c18c6e65c1a7d Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Thu, 26 May 2022 15:19:41 +0200 Subject: [PATCH 012/159] Update pair_sw_3b_table.rst Small correction --- doc/src/pair_sw_3b_table.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst index 6ee13eb095..7c648446a5 100644 --- a/doc/src/pair_sw_3b_table.rst +++ b/doc/src/pair_sw_3b_table.rst @@ -1,7 +1,7 @@ -.. index:: pair_style sw_table +.. index:: pair_style sw_3b_table pair_style sw/3b/table command -=========================== +============================== Syntax """""" From 2a7407aa38abc38a6b66d9c11b1bdf819cbed74b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 26 May 2022 11:41:51 -0400 Subject: [PATCH 013/159] programming style updates --- doc/src/pair_3b_table.rst | 18 ++--- doc/src/pair_sw_3b_table.rst | 4 +- src/.gitignore | 4 + src/MANYBODY/pair_3b_table.cpp | 71 +++++++--------- src/MANYBODY/pair_3b_table.h | 99 ++++++----------------- src/MANYBODY/pair_sw_3b_table.cpp | 130 ++++++++++++------------------ src/MANYBODY/pair_sw_3b_table.h | 84 ++++--------------- 7 files changed, 137 insertions(+), 273 deletions(-) diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst index 77d2dc7f1b..ae5e6c2a50 100644 --- a/doc/src/pair_3b_table.rst +++ b/doc/src/pair_3b_table.rst @@ -29,7 +29,7 @@ Description The *3b/table* style is a pair style for generic tabulated three-body interactions. It has been developed for (coarse-grained) simulations (of water) with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 `). -As for the pair style :doc:`pair_style sw ` +As for the pair style :doc:`pair_style sw ` or :doc:`pair_style sw/table `, the energy of a system is computed as a sum over three-body terms: @@ -39,7 +39,7 @@ is computed as a sum over three-body terms: The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`cut`. -In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but +In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but read in from a three-body force/energy table which can be generated with the csg_ml app of VOTCA as available at: . @@ -63,7 +63,7 @@ pair_coeff command: .. code-block:: LAMMPS pair_coeff * * SiC.3b Si Si Si C - + The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the ".3b" file. The final C argument maps LAMMPS atom type 4 @@ -75,7 +75,7 @@ potentials. The three-body files have a ".3b" suffix. Lines that are not blank or comments (starting with #) define parameters for a triplet of -elements. The parameters in a single entry specify to the +elements. The parameters in a single entry specify to the (three-body) cutoff distance and the tabulated three-body interaction. A single entry then contains: @@ -100,18 +100,18 @@ If element 2 and element 3 are of the same type (e.g. SiCC), the distance :math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance :math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done, due to the symmetry of the triplet. If element 2 and element 3 are not -of the same type (e.g. SiCSi), there is no additional symmetry and the +of the same type (e.g. SiCSi), there is no additional symmetry and the distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps. The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from (0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number -of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 +of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 are of the same type) and "M = 2 * N * N * N" for the general case (element 2 and element 3 are not of the same type). The forces on all three particles I, J, and K of a triplet -of this type of thre-body interaction potential +of this type of thre-body interaction potential (:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within -the plane defined by the three inter-particle distance vectors +the plane defined by the three inter-particle distance vectors :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`. This property is used to project the forces onto the inter-particle distance vectors as follows @@ -215,7 +215,7 @@ principle be specific to the three elements of the configuration. However, the user must ensure that it makes physically sense. E.g., the tabulated three-body forces for the entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with -r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, +r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, and :math:`f_{j2}` with :math:`f_{k2}`. diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst index 7c648446a5..97fcb63e34 100644 --- a/doc/src/pair_sw_3b_table.rst +++ b/doc/src/pair_sw_3b_table.rst @@ -112,7 +112,7 @@ The A, B, p, and q parameters are used only for two-body interactions. The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used for three-body interactions in the original Stillinger-Weber style, are read in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used -for two-body interactions in this modified pair style and not for the three-body +for two-body interactions in this modified pair style and not for the three-body terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body interactions. :math:`\gamma` is used only in the three-body interactions, but is defined for pairs of atoms. The non-annotated @@ -235,7 +235,7 @@ screening factors with parameter values from the ij pair and ik pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom will depend on the three-body parameters for the CSiC entry, and also on the two-body parameters for the CCC and CSiSi entries. Since the -order of the two neighbors is arbitrary, the three-body parameters +order of the two neighbors is arbitrary, the three-body parameters and the tabulated angular potential for entries CSiC and CCSi should be the same. Similarly, the two-body parameters for entries SiCC and CSiSi should also be the same. The diff --git a/src/.gitignore b/src/.gitignore index 6657256e8f..de157734fc 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -997,6 +997,8 @@ /neb.h /netcdf_units.cpp /netcdf_units.h +/pair_3b_table.cpp +/pair_3b_table.h /pair_adp.cpp /pair_adp.h /pair_agni.cpp @@ -1291,6 +1293,8 @@ /pair_sph_taitwater_morris.h /pair_sw.cpp /pair_sw.h +/pair_sw_3b_table.cpp +/pair_sw_3b_table.h /pair_sw_mod.cpp /pair_sw_mod.h /pair_tersoff.cpp diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp index a2227d5161..fd91713af8 100644 --- a/src/MANYBODY/pair_3b_table.cpp +++ b/src/MANYBODY/pair_3b_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -46,19 +46,15 @@ enum{LINEAR}; /* ---------------------------------------------------------------------- */ -Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp) +Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr) { single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); - - params = nullptr; maxshort = 10; - neighshort = nullptr; } /* ---------------------------------------------------------------------- @@ -85,9 +81,9 @@ Pair3BTable::~Pair3BTable() void Pair3BTable::compute(int eflag, int vflag) { int i,j,k,ii,jj,kk,inum,jnum,jnumm1; - int itype,jtype,ktype,ijparam,ikparam,ijkparam; + int itype,jtype,ktype,ijparam,ijkparam; tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl; double rsq,rsq1,rsq2; double delr1[3],delr2[3],fi[3],fj[3],fk[3]; int *ilist,*jlist,*numneigh,**firstneigh; @@ -99,8 +95,6 @@ void Pair3BTable::compute(int eflag, int vflag) double **f = atom->f; tagint *tag = atom->tag; int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; inum = list->inum; ilist = list->ilist; @@ -178,7 +172,6 @@ void Pair3BTable::compute(int eflag, int vflag) for (kk = jj+1; kk < numshort; kk++) { k = neighshort[kk]; ktype = map[type[k]]; - ikparam = elem3param[itype][ktype][ktype]; ijkparam = elem3param[itype][jtype][ktype]; delr2[0] = x[k][0] - xtmp; @@ -186,8 +179,7 @@ void Pair3BTable::compute(int eflag, int vflag) delr2[2] = x[k][2] - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], - rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl); + threebody(¶ms[ijkparam],rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl); fxtmp += fi[0]; fytmp += fi[1]; @@ -230,9 +222,8 @@ void Pair3BTable::allocate() global settings ------------------------------------------------------------------------- */ -void Pair3BTable::settings(int narg, char **arg) +void Pair3BTable::settings(int narg, char ** /*arg*/) { - //one mre additional argument: number of table entries if (narg != 0) error->all(FLERR,"Illegal pair_style command"); } @@ -290,15 +281,9 @@ void Pair3BTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "3b", unit_convert_flag); + PotentialFileReader reader(lmp, file, "3b/table", unit_convert_flag); char *line; - // transparently convert units for supported conversions - - int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); - while ((line = reader.next_line(NPARAMS_PER_LINE))) { try { ValueTokenizer values(line); @@ -348,22 +333,22 @@ void Pair3BTable::read_file(char *file) std::string tablename_string = values.next_string(); params[nparams].tablenamelength = tablename_string.length()+1; memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename"); - for (int x = 0; x < params[nparams].tablenamelength; ++x) { + for (int x = 0; x < params[nparams].tablenamelength; ++x) { params[nparams].tablename[x] = tablename_string[x]; } std::string keyword_string = values.next_string(); params[nparams].keywordlength = keyword_string.length()+1; memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword"); - for (int x = 0; x < params[nparams].keywordlength; ++x) { + for (int x = 0; x < params[nparams].keywordlength; ++x) { params[nparams].keyword[x] = keyword_string[x]; } std::string tablestyle_string = values.next_string(); char *tablestyle; memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); - for (int x = 0; x < (tablestyle_string.length()+1); ++x) { + for (int x = 0; x < ((int)tablestyle_string.length()+1); ++x) { tablestyle[x] = tablestyle_string[x]; - } - if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR; + } + if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR; else error->all(FLERR,"Unknown table style in 3b table"); params[nparams].tablength = values.next_int(); @@ -406,7 +391,7 @@ void Pair3BTable::read_file(char *file) if (comm->me == 0){ read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric); } - + // broadcast read in 3btable to all processes bcast_table(params[m].mltable,params[m].symmetric); @@ -484,7 +469,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri line = reader.next_line(); param_extract(tb, line); - + // if it is a symmetric 3body interaction, less table entries are required if (symmetric == true){ memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); @@ -721,7 +706,8 @@ void Pair3BTable::null_table(Table *tb) calculate potential u and force f at angle x ------------------------------------------------------------------------- */ -void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, double &f21, double &f22, double &f31, double &f32, double &u) +void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, + double &f21, double &f22, double &f31, double &f32, double &u) { int i,itable,nr12,nr13,ntheta; double dr,dtheta; @@ -780,15 +766,13 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou f22=pm->mltable->f22file[itable]; f31=pm->mltable->f31file[itable]; f32=pm->mltable->f32file[itable]; - } + } } /* ---------------------------------------------------------------------- */ -void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, - double rsq1, double rsq2, - double *delr1, double *delr2, - double *fi, double *fj, double *fk, int eflag, double &eng) +void Pair3BTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2, + double *fi, double *fj, double *fk, int eflag, double &eng) { double r12,r13,theta,rinv,cs; @@ -807,7 +791,7 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, //compute angle between r12 and r13 in degrees theta = acos(cs)*180.0/MY_PI; - //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons + //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons if (r12 > r13){ temp = r12; r12 = r13; @@ -818,15 +802,17 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, //look up forces and energy in table belonging to parameter set paramijk //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax - - if ( (r12 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){ + + if ((r12 >= (paramijk->mltable->rmin - 0.5*dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && + (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){ uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u); - } - else{ + } else{ f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0; } - // if the indices have been swapped, swap tehm back + // if the indices have been swapped, swap them back if (swapped == true){ temp = r12; r12 = r13; @@ -854,8 +840,5 @@ void Pair3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32; fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32; - double epsilon = 0.5; - double epsilon2 = epsilon*epsilon; - if (eflag) eng = u; } diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_3b_table.h index a864a9602c..a250fe1b2a 100644 --- a/src/MANYBODY/pair_3b_table.h +++ b/src/MANYBODY/pair_3b_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - -PairStyle(3b/table,Pair3BTable) - +// clang-format off +PairStyle(3b/table,Pair3BTable); +// clang-format on #else #ifndef LMP_PAIR_3B_TABLE_H @@ -40,34 +40,35 @@ class Pair3BTable : public Pair { // struct for 3b/table struct Table { int ninput; - double rmin,rmax; - double *r12file,*r13file,*thetafile,*f11file,*f12file,*f21file,*f22file,*f31file,*f32file,*efile; + double rmin, rmax; + double *r12file, *r13file, *thetafile, *f11file, *f12file, *f21file, *f22file, *f31file, + *f32file, *efile; }; struct Param { - double cut,cutsq; - int ielement,jelement,kelement; - bool symmetric; // whether it is a symmetric table or not - int tablenamelength; // length of table name - char *tablename; // name of associated angular table - int keywordlength; // length of key in table - char *keyword; // key in table - int tabstyle,tablength; // length of interpolation table (not ninput) and style - Table *mltable; // 3b Table + double cut, cutsq; + int ielement, jelement, kelement; + bool symmetric; // whether it is a symmetric table or not + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle, tablength; // length of interpolation table (not ninput) and style + Table *mltable; // 3b Table }; protected: - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction - int maxshort; // size of short neighbor list array - int *neighshort; // short neighbor list array + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array void settings(int, char **) override; virtual void allocate(); void read_file(char *); virtual void setup_params(); - void threebody(Param *, Param *, Param *, double, double, double *, double *, - double *, double *, double *, int, double &); + void threebody(Param *, double, double, double *, double *, double *, double *, double *, int, + double &); void read_table(Table *, char *, char *, bool); void bcast_table(Table *, bool); @@ -78,61 +79,11 @@ class Pair3BTable : public Pair { void param_extract(Table *, char *); - void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, double &, double &); + void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, + double &, double &); }; -} - +} // namespace LAMMPS_NS #endif #endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair style 3b/table requires atom IDs - -This is a requirement to use the 3b/table potential. - -E: Pair style 3b/table requires newton pair on - -See the newton command. This is a restriction to use the 3b/table -potential. - -E: All pair coeffs are not set - -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. - -E: Cannot open 3b/table potential file %s - -The specified 3b/table potential file cannot be opened. Check that the path -and name are correct. - -E: Incorrect format in 3b/table potential file - -Incorrect number of words per line in the potential file. - -E: Illegal 3b/table parameter - -One or more of the coefficients defined in the potential file is -invalid. - -E: Potential file has duplicate entry - -The potential file has more than one entry for the same element. - -E: Potential file is missing an entry - -The potential file does not have a needed entry. - -*/ diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp index d9ef723123..1eac9d87a7 100644 --- a/src/MANYBODY/pair_sw_3b_table.cpp +++ b/src/MANYBODY/pair_sw_3b_table.cpp @@ -33,7 +33,6 @@ #include #include - using namespace LAMMPS_NS; using MathConst::DEG2RAD; @@ -44,25 +43,13 @@ using MathConst::RAD2DEG; enum { LINEAR, SPLINE }; -#define SMALL 0.001 -#define TINY 1.E-10 +static constexpr double TINY = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp) +PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr) { - single_enable = 0; - restartinfo = 0; - one_coeff = 1; - manybody_flag = 1; - centroidstressflag = CENTROID_NOTAVAIL; - unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); - - params = nullptr; - extended_params = nullptr; - - maxshort = 10; - neighshort = nullptr; + unit_convert_flag = utils::NOCONVERT; } /* ---------------------------------------------------------------------- @@ -73,9 +60,9 @@ PairSW3BTable::~PairSW3BTable() { if (copymode) return; - for (int m = 0; m < nparams; m++) free_param(&extended_params[m]); // free_param will call free_table + for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table memory->destroy(params); - memory->destroy(extended_params); + memory->destroy(table_params); memory->destroy(elem3param); if (allocated) { @@ -201,8 +188,8 @@ void PairSW3BTable::compute(int eflag, int vflag) delr2[2] = x[k][2] - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], &extended_params[ijkparam], - rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); + threebody_table(¶ms[ijparam],¶ms[ikparam],&table_params[ijkparam], + rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); fxtmp -= fj[0] + fk[0]; fytmp -= fj[1] + fk[1]; @@ -234,22 +221,16 @@ void PairSW3BTable::read_file(char *file) { memory->sfree(params); params = nullptr; - memory->sfree(extended_params); - extended_params = nullptr; + memory->sfree(table_params); + table_params = nullptr; nparams = maxparam = 0; // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); + PotentialFileReader reader(lmp, file, "sw/3b", unit_convert_flag); char *line; - // transparently convert units for supported conversions - - int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); - while ((line = reader.next_line(NPARAMS_PER_LINE))) { try { ValueTokenizer values(line); @@ -279,8 +260,8 @@ void PairSW3BTable::read_file(char *file) maxparam += DELTA; params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); - extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), - "pair:extended_params"); + table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable), + "pair:table_params"); // make certain all addional allocated storage is initialized // to avoid false positives when checking with valgrind @@ -305,42 +286,38 @@ void PairSW3BTable::read_file(char *file) // read parameters of angle table std::string tablename_string = values.next_string(); - extended_params[nparams].tablenamelength = tablename_string.length()+1; - memory->create(extended_params[nparams].tablename, extended_params[nparams].tablenamelength, "extended_params.tablename"); - for (int x = 0; x < extended_params[nparams].tablenamelength; ++x) { - extended_params[nparams].tablename[x] = tablename_string[x]; + table_params[nparams].tablenamelength = tablename_string.length()+1; + memory->create(table_params[nparams].tablename, table_params[nparams].tablenamelength, "table_params.tablename"); + for (int i = 0; i < table_params[nparams].tablenamelength; ++i) { + table_params[nparams].tablename[i] = tablename_string[i]; } std::string keyword_string = values.next_string(); - extended_params[nparams].keywordlength = keyword_string.length()+1; - memory->create(extended_params[nparams].keyword, extended_params[nparams].keywordlength, "extended_params.keyword"); - for (int x = 0; x < extended_params[nparams].keywordlength; ++x) { - extended_params[nparams].keyword[x] = keyword_string[x]; + table_params[nparams].keywordlength = keyword_string.length()+1; + memory->create(table_params[nparams].keyword, table_params[nparams].keywordlength, "table_params.keyword"); + for (int i = 0; i < table_params[nparams].keywordlength; ++i) { + table_params[nparams].keyword[i] = keyword_string[i]; } std::string tablestyle_string = values.next_string(); char *tablestyle; memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); - for (int x = 0; x < (tablestyle_string.length()+1); ++x) { - tablestyle[x] = tablestyle_string[x]; - } - if (strcmp(tablestyle,"linear") == 0) extended_params[nparams].tabstyle = LINEAR; - else if (strcmp(tablestyle,"spline") == 0) extended_params[nparams].tabstyle = SPLINE; + for (int i = 0; i < ((int)tablestyle_string.length()+1); ++i) { + tablestyle[i] = tablestyle_string[i]; + } + if (strcmp(tablestyle,"linear") == 0) table_params[nparams].tabstyle = LINEAR; + else if (strcmp(tablestyle,"spline") == 0) table_params[nparams].tabstyle = SPLINE; else error->all(FLERR,"Unknown table style of angle table file"); - extended_params[nparams].tablength = values.next_int(); + table_params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { error->one(FLERR, e.what()); } - if (unit_convert) { - params[nparams].epsilon *= conversion_factor; - } - if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || params[nparams].powerq < 0.0 || params[nparams].tol < 0.0 || - extended_params[nparams].tabstyle < 0.0 || extended_params[nparams].tablength < 0.0) + table_params[nparams].tabstyle < 0.0 || table_params[nparams].tablength < 0.0) error->one(FLERR,"Illegal Stillinger-Weber parameter"); nparams++; @@ -352,64 +329,63 @@ void PairSW3BTable::read_file(char *file) if (comm->me != 0) { params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); - extended_params = (Param_Extension *) memory->srealloc(extended_params,maxparam*sizeof(Param_Extension), "pair:extended_params"); + table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable), "pair:table_params"); } MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); - MPI_Bcast(extended_params, maxparam*sizeof(Param_Extension), MPI_BYTE, 0, world); + MPI_Bcast(table_params, maxparam*sizeof(ParamTable), MPI_BYTE, 0, world); // for each set of parameters, broadcast table name and keyword and read angle table for (int m = 0; m < nparams; ++m){ if (comm->me != 0) { - memory->create(extended_params[m].tablename, extended_params[m].tablenamelength, "extended_params.tablename"); + memory->create(table_params[m].tablename, table_params[m].tablenamelength, "table_params.tablename"); } - MPI_Bcast(&extended_params[m].tablename, extended_params[m].tablenamelength, MPI_CHAR, 0, world); + MPI_Bcast(&table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world); if (comm->me != 0) { - memory->create(extended_params[m].keyword, extended_params[m].keywordlength, "extended_params.keyword"); + memory->create(table_params[m].keyword, table_params[m].keywordlength, "table_params.keyword"); } - MPI_Bcast(&extended_params[m].keyword, extended_params[m].keywordlength, MPI_CHAR, 0, world); + MPI_Bcast(&table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world); // initialize angtable - memory->create(extended_params[m].angtable,1,"extended_params:angtable"); - null_table(extended_params[m].angtable); + memory->create(table_params[m].angtable,1,"table_params:angtable"); + null_table(table_params[m].angtable); // call read_table to read corresponding tabulated angle file (only called by process 0) - if (comm->me == 0) read_table(extended_params[m].angtable,extended_params[m].tablename,extended_params[m].keyword); + if (comm->me == 0) read_table(table_params[m].angtable,table_params[m].tablename,table_params[m].keyword); // broadcast read in angtable to all processes - bcast_table(extended_params[m].angtable); + bcast_table(table_params[m].angtable); // the following table manipulations are done in all processes // error check on table parameters - if (extended_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length"); + if (table_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length"); // error check on parameter range of angle table double alo,ahi; - alo = extended_params[m].angtable->afile[0]; - ahi = extended_params[m].angtable->afile[extended_params[m].angtable->ninput-1]; + alo = table_params[m].angtable->afile[0]; + ahi = table_params[m].angtable->afile[table_params[m].angtable->ninput-1]; if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY) error->all(FLERR,"Angle table must range from 0 to 180 degrees"); // convert theta from degrees to radians - for (int i = 0; i < extended_params[m].angtable->ninput; ++i){ - extended_params[m].angtable->afile[i] *= MY_PI/180.0; - extended_params[m].angtable->ffile[i] *= 180.0/MY_PI; + for (int i = 0; i < table_params[m].angtable->ninput; ++i){ + table_params[m].angtable->afile[i] *= MY_PI/180.0; + table_params[m].angtable->ffile[i] *= 180.0/MY_PI; } // spline read-in table and compute a,e,f vectors within table - spline_table(extended_params[m].angtable); + spline_table(table_params[m].angtable); // compute_table needs parameter params[m].length for this specific interaction as - // read in value length from .sw file can be different from value in angle table file - compute_table(extended_params[m].angtable,extended_params[m].tablength); + // read in value length from .sw file can be different from value in angle table file + compute_table(table_params[m].angtable,table_params[m].tablength); } } /* ---------------------------------------------------------------------- */ -void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, Param_Extension *extended_paramijk, - double rsq1, double rsq2, - double *delr1, double *delr2, - double *fj, double *fk, int eflag, double &eng) +void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk, + double rsq1, double rsq2, double *delr1, double *delr2, + double *fj, double *fk, int eflag, double &eng) { double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1; double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2; @@ -440,7 +416,7 @@ void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, P // look up energy (f(theta), ftheta) and force (df(theta)/dtheta, fprimetheta) at // angle theta (var) in angle table belonging to parameter set paramijk - uf_lookup(extended_paramijk, var, ftheta, fprimetheta); + uf_lookup(table_paramijk, var, ftheta, fprimetheta); acosprime = 1.0 / (sqrt(1 - cs*cs ) ); @@ -469,7 +445,7 @@ void PairSW3BTable::threebody(Param *paramij, Param *paramik, Param *paramijk, P void PairSW3BTable::read_table(Table *tb, char *file, char *keyword) { - TableFileReader reader(lmp, file, "angle"); + TableFileReader reader(lmp, file, "3b/table"); char *line = reader.find_section_start(keyword); @@ -642,7 +618,7 @@ void PairSW3BTable::free_table(Table *tb) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::free_param(Param_Extension *pm) +void PairSW3BTable::free_param(ParamTable *pm) { // call free_table to destroy associated angle table free_table(pm->angtable); @@ -753,7 +729,7 @@ double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double calculate potential u and force f at angle x ------------------------------------------------------------------------- */ -void PairSW3BTable::uf_lookup(Param_Extension *pm, double x, double &u, double &f) +void PairSW3BTable::uf_lookup(ParamTable *pm, double x, double &u, double &f) { if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_3b_table.h index 3f537d432c..187b815c1c 100644 --- a/src/MANYBODY/pair_sw_3b_table.h +++ b/src/MANYBODY/pair_sw_3b_table.h @@ -32,7 +32,7 @@ class PairSW3BTable : public PairSW { static constexpr int NPARAMS_PER_LINE = 18; - // use struct Table from class AngleTable + // use struct Table as in class AngleTable struct Table { int ninput, fpflag; double fplo, fphi, theta0; @@ -41,87 +41,37 @@ class PairSW3BTable : public PairSW { double delta, invdelta, deltasq6; double *ang, *e, *de, *f, *df, *e2, *f2; }; - - struct Param_Extension { - int tablenamelength; // length of table name - char *tablename; // name of associated angular table - int keywordlength; // length of key in table - char *keyword; // key in table - int tabstyle,tablength; // length of interpolation table (not ninput) and style - Table *angtable; // angle table + + struct ParamTable { + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle, tablength; // length of interpolation table (not ninput) and style + Table *angtable; // angle table }; - + protected: - Param_Extension *extended_params; // parameter set for an I-J-K interaction - + ParamTable *table_params; // tabulated parameter set for an I-J-K interaction + void read_file(char *) override; - void threebody(Param *, Param *, Param *, Param_Extension*, double, double, double *, double *, double *, - double *, int, double &); + void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *, + double *, double *, int, double &); void read_table(Table *, char *, char *); void spline_table(Table *); - void compute_table(Table *,int length); + void compute_table(Table *, int length); void bcast_table(Table *); void null_table(Table *); void free_table(Table *); - void free_param(Param_Extension *); + void free_param(ParamTable *); void param_extract(Table *, char *); void spline(double *, double *, int, double, double, double *); double splint(double *, double *, double *, int, double); - void uf_lookup(Param_Extension *, double, double &, double &); + void uf_lookup(ParamTable *, double, double &, double &); }; } // namespace LAMMPS_NS #endif #endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair style Stillinger-Weber requires atom IDs - -This is a requirement to use the SW potential. - -E: Pair style Stillinger-Weber requires newton pair on - -See the newton command. This is a restriction to use the SW -potential. - -E: All pair coeffs are not set - -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. - -E: Cannot open Stillinger-Weber potential file %s - -The specified SW potential file cannot be opened. Check that the path -and name are correct. - -E: Incorrect format in Stillinger-Weber potential file - -Incorrect number of words per line in the potential file. - -E: Illegal Stillinger-Weber parameter - -One or more of the coefficients defined in the potential file is -invalid. - -E: Potential file has duplicate entry - -The potential file has more than one entry for the same element. - -E: Potential file is missing an entry - -The potential file does not have a needed entry. - -*/ From d9b560e70be3a31ee4886713dabcd1442d6bc289 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 26 May 2022 12:08:21 -0400 Subject: [PATCH 014/159] properly integrate into manual --- doc/src/Commands_pair.rst | 2 + doc/src/pair_3b_table.rst | 36 +++++++-------- doc/src/pair_style.rst | 2 + doc/src/pair_sw_3b_table.rst | 50 +++++++++++---------- doc/utils/sphinx-config/false_positives.txt | 7 +++ 5 files changed, 56 insertions(+), 41 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index c5782f5e04..21a84a2518 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -34,6 +34,7 @@ OPT. * * * + * :doc:`3b/table ` * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`airebo (io) ` @@ -269,6 +270,7 @@ OPT. * :doc:`spin/neel ` * :doc:`srp ` * :doc:`sw (giko) ` + * :doc:`sw/3b/table ` * :doc:`sw/mod (o) ` * :doc:`table (gko) ` * :doc:`table/rx (k) ` diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst index ae5e6c2a50..0a239883e4 100644 --- a/doc/src/pair_3b_table.rst +++ b/doc/src/pair_3b_table.rst @@ -1,4 +1,4 @@ -.. index:: pair_style 3b_table +.. index:: pair_style 3b/table pair_style 3b/table command =========================== @@ -26,22 +26,22 @@ Examples Description """"""""""" -The *3b/table* style is a pair style for generic tabulated three-body interactions. -It has been developed for (coarse-grained) simulations (of water) -with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 `). -As for the pair style :doc:`pair_style sw ` -or :doc:`pair_style sw/table `, the energy of a system -is computed as a sum over three-body terms: +The *3b/table* style is a pair style for generic tabulated three-body +interactions. It has been developed for (coarse-grained) simulations +(of water) with Kernel-based machine learning (ML) potentials +(:ref:`Scherer2 `). As for the pair style :doc:`pair_style sw +` or :doc:`pair_style sw/3b/table `, the energy of +a system is computed as a sum over three-body terms: .. math:: E = \sum_i \sum_{j \neq i} \sum_{k > j} \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) -The summations in the formula are over all neighbors J -and K of atom I within a cutoff distance :math:`cut`. -In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but -read in from a three-body force/energy table which can be generated with -the csg_ml app of VOTCA as available at: . +The summations in the formula are over all neighbors J and K of atom I +within a cutoff distance :math:`cut`. In contrast to the +Stillinger-Weber potential, all forces are not calculated analytically, +but read in from a three-body force/energy table which can be generated +with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca. Only a single pair_coeff command is used with the *3b/table* style which specifies a three-body potential (".3b") file with parameters for all @@ -102,14 +102,14 @@ If element 2 and element 3 are of the same type (e.g. SiCC), the distance due to the symmetry of the triplet. If element 2 and element 3 are not of the same type (e.g. SiCSi), there is no additional symmetry and the distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps. -The angle :math:`\theta_{ijk}` is alsways varied in "2N" steps from +The angle :math:`\theta_{ijk}` is always varied in "2N" steps from (0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 are of the same type) and "M = 2 * N * N * N" for the general case (element 2 and element 3 are not of the same type). The forces on all three particles I, J, and K of a triplet -of this type of thre-body interaction potential +of this type of three-body interaction potential (:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within the plane defined by the three inter-particle distance vectors :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`. @@ -187,13 +187,13 @@ one that matches the specified *keyword* of appropriate section of the ".3b" fil At the moment, only the *style* *linear* is allowed and implemented. After reading in the force table, it is internally stored in LAMMPS as a lookup table. For each triplet -configuration occuring in the simulation within the cutoff distance, +configuration occurring in the simulation within the cutoff distance, the next nearest tabulated triplet configuration is looked up. No interpolation is done. This allows for a very efficient force calculation with the stored force constants and energies. Due to the know table structure, the lookup can be done efficiently. It has been tested (:ref:`Scherer2 `) that with a reasonably small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential -with tabulated three-body interactions (:doc:`pair_style sw/table `) while +with tabulated three-body interactions (:doc:`pair_style sw/table `) while the table format of this pair style allows for more flexible three-body interactions. As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the @@ -254,12 +254,12 @@ in the tutorial folder. Related commands """""""""""""""" -:doc:`pair_coeff ` +:doc:`pair_coeff `, :doc:`pair sw/3b/table ` ---------- .. _Scherer2: -**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194–3204 (2020). +**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194-3204 (2020). diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 2bcd66590d..d24596e2fa 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -112,6 +112,7 @@ accelerated styles exist. * :doc:`hybrid/scaled ` - multiple styles of scaled superposed pairwise interactions * :doc:`zero ` - neighbor list but no interactions +* :doc:`3b/table ` - generic tabulated three-body potential * :doc:`adp ` - angular dependent potential (ADP) of Mishin * :doc:`agni ` - AGNI machine-learning potential * :doc:`airebo ` - AIREBO potential of Stuart @@ -348,6 +349,7 @@ accelerated styles exist. * :doc:`spin/neel ` - * :doc:`srp ` - * :doc:`sw ` - Stillinger-Weber 3-body potential +* :doc:`sw/3b/table ` - Stillinger-Weber potential with tabulated 3-body term * :doc:`sw/mod ` - modified Stillinger-Weber 3-body potential * :doc:`table ` - tabulated pair potential * :doc:`table/rx ` - diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_3b_table.rst index 97fcb63e34..2d57803a61 100644 --- a/doc/src/pair_sw_3b_table.rst +++ b/doc/src/pair_sw_3b_table.rst @@ -1,4 +1,4 @@ -.. index:: pair_style sw_3b_table +.. index:: pair_style sw/3b/table pair_style sw/3b/table command ============================== @@ -26,10 +26,12 @@ Examples Description """"""""""" -The *sw/3b/table* style is a modification of the original :doc:`pair_style sw `. It has been -developed for coarse-grained simulations (of water) (:ref:`Scherer1 `), -but can be employed for all kinds of systems. It computes a modified 3-body :ref:`Stillinger-Weber ` -potential for the energy E of a system of atoms as +The *sw/3b/table* style is a modification of the original +:doc:`pair_style sw `. It has been developed for coarse-grained +simulations (of water) (:ref:`Scherer1 `), but can be employed +for all kinds of systems. It computes a modified 3-body +:ref:`Stillinger-Weber ` potential for the energy E of a +system of atoms as .. math:: @@ -48,8 +50,8 @@ three-body term. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`a \sigma`. In contrast to the original *sw* style, *sw/3b/table* allows for a flexible three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in -as a tabulated interaction. It can be parametrized with the csg_fmatch app of VOTCA -as available at: . +as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA +as available at: https://gitlab.mpcdf.mpg.de/votca/votca. Only a single pair_coeff command is used with the *sw/3b/table* style which specifies a modified Stillinger-Weber potential file with parameters for all @@ -191,19 +193,21 @@ are estimated (less accurately) by the first two and last two derivative values in the table. The "EQ" parameter is also optional. If used, it is followed by a the -equilibrium angle value, which is used, for example, by the :doc:`fix shake ` command. If not used, the equilibrium angle is -set to 180.0. +equilibrium angle value, which is used, for example, by the :doc:`fix +shake ` command. If not used, the equilibrium angle is set to +180.0. -Following a blank line, the next N lines of the angular table file list the tabulated values. -On each line, the first value is the index from 1 to N, the second value is -the angle value (in degrees), the third value is the energy (in energy -units), and the fourth is -dE/d(theta) (also in energy units). The third -term is the energy of the 3-atom configuration for the specified -angle. The last term is the derivative of the energy with respect to -the angle (in degrees, not radians). Thus the units of the last term -are still energy, not force. The angle values must increase from one -line to the next. The angle values must also begin with 0.0 and end -with 180.0, i.e. span the full range of possible angles. +Following a blank line, the next N lines of the angular table file list +the tabulated values. On each line, the first value is the index from 1 +to N, the second value is the angle value (in degrees), the third value +is the energy (in energy units), and the fourth is -dE/d(theta) (also in +energy units). The third term is the energy of the 3-atom configuration +for the specified angle. The last term is the derivative of the energy +with respect to the angle (in degrees, not radians). Thus the units of +the last term are still energy, not force. The angle values must +increase from one line to the next. The angle values must also begin +with 0.0 and end with 180.0, i.e. span the full range of possible +angles. Note that one angular potential file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds @@ -282,8 +286,8 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -This is a user pair style. For more information, see :ref:`Scherer1 `. It is only enabled -if LAMMPS was explicitly built with it. +This is a user pair style. For more information, see :ref:`Scherer1 +`. It is only enabled if LAMMPS was explicitly built with it. This pair style requires the :doc:`newton ` setting to be "on" for pair interactions. @@ -294,12 +298,12 @@ in the tutorial folder. Related commands """""""""""""""" -:doc:`pair_coeff ` +:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style 3b/table ` ---------- -.. _Stillinger2: +.. _Stillinger3: **(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index c8450c570b..083d25bd2f 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -94,6 +94,7 @@ amu Amzallag analytical Anders +Andrienko Andzelm Ang anglegrad @@ -239,6 +240,7 @@ benchmarking Bennet Berardi Beraun +Bereau berendsen Berendsen berger @@ -560,6 +562,7 @@ Crozier Cryst Crystallogr Csanyi +csg csh cshrc CSiC @@ -873,6 +876,7 @@ Eindhoven Eisenforschung Ejtehadi El +el elaplong elastance Electroneg @@ -1081,6 +1085,7 @@ fm fmackay fmag fmass +fmatch fmm fmt fmtlib @@ -2405,6 +2410,7 @@ Nstep Nsteplast Nstop nsub +Nsw Nswap nt Nt @@ -3034,6 +3040,7 @@ scalexz scaleyz Scalfi Schaik +Scheid Schilfgarde Schimansky Schiotz From 3ecb6bb54af747034da79c865492b415480537a5 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Fri, 27 May 2022 12:34:53 +0200 Subject: [PATCH 015/159] Update pair_3b_table.cpp Added (forgotten) line "u=pm->mltable->efile[itable];" to compute energy due to read in table values --- src/MANYBODY/pair_3b_table.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp index fd91713af8..6e908d6816 100644 --- a/src/MANYBODY/pair_3b_table.cpp +++ b/src/MANYBODY/pair_3b_table.cpp @@ -766,6 +766,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou f22=pm->mltable->f22file[itable]; f31=pm->mltable->f31file[itable]; f32=pm->mltable->f32file[itable]; + u=pm->mltable->efile[itable]; } } From cfb3d6bdf87faa3f3eeaf1dbf79be8aa5c1aa771 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 May 2022 07:48:00 -0400 Subject: [PATCH 016/159] simplify, remove inactive code, plug memory leaks --- src/MANYBODY/pair_3b_table.cpp | 111 ++++++++++++++---------------- src/MANYBODY/pair_sw_3b_table.cpp | 15 ++-- 2 files changed, 56 insertions(+), 70 deletions(-) diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_3b_table.cpp index 6e908d6816..00af61ee82 100644 --- a/src/MANYBODY/pair_3b_table.cpp +++ b/src/MANYBODY/pair_3b_table.cpp @@ -39,11 +39,6 @@ using MathConst::MY_PI; #define DELTA 4 -enum{LINEAR}; - -#define SMALL 0.001 -#define TINY 1.E-10 - /* ---------------------------------------------------------------------- */ Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr) @@ -342,14 +337,9 @@ void Pair3BTable::read_file(char *file) for (int x = 0; x < params[nparams].keywordlength; ++x) { params[nparams].keyword[x] = keyword_string[x]; } - std::string tablestyle_string = values.next_string(); - char *tablestyle; - memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); - for (int x = 0; x < ((int)tablestyle_string.length()+1); ++x) { - tablestyle[x] = tablestyle_string[x]; - } - if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR; - else error->all(FLERR,"Unknown table style in 3b table"); + auto tablestyle = values.next_string(); + if (tablestyle != "linear") + error->all(FLERR,"Unknown table style {} in 3b table", tablestyle); params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -672,6 +662,8 @@ void Pair3BTable::free_param(Param *pm) // call free_table to destroy associated 3btable free_table(pm->mltable); // then destroy associated 3btable + memory->sfree(pm->tablename); + memory->sfree(pm->keyword); memory->sfree(pm->mltable); } @@ -716,58 +708,55 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou //lookup scheme - if (pm->tabstyle == LINEAR) { - // if it is a symmetric 3body interaction, less table entries are required - if (pm->symmetric == true){ - nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r12 == (pm->mltable->rmin - 0.5*dr)){ - nr12 = 0; - } - nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r13 == (pm->mltable->rmin - 0.5*dr)){ - nr13 = 0; - } - nr13 -= nr12; - ntheta = (theta-0.00000001)/dtheta; - if (theta == 180.0){ - ntheta = 79; - } - itable = 0; - for (i=0; imltable->ninput-i); - } - itable += nr13; - itable *= (pm->mltable->ninput*2); - itable += ntheta; + // if it is a symmetric 3body interaction, less table entries are required + if (pm->symmetric == true){ + nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r12 == (pm->mltable->rmin - 0.5*dr)){ + nr12 = 0; } + nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r13 == (pm->mltable->rmin - 0.5*dr)){ + nr13 = 0; + } + nr13 -= nr12; + ntheta = (theta-0.00000001)/dtheta; + if (theta == 180.0){ + ntheta = 79; + } + itable = 0; + for (i=0; imltable->ninput-i); + } + itable += nr13; + itable *= (pm->mltable->ninput*2); + itable += ntheta; + } else { // else, more (full) table entries are required - else{ - nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r12 == (pm->mltable->rmin - 0.5*dr)){ - nr12 = 0; - } - nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r13 == (pm->mltable->rmin - 0.5*dr)){ - nr13 = 0; - } - ntheta = (theta-0.00000001)/dtheta; - if (theta == 180.0){ - ntheta = 79; - } - itable = nr12*(pm->mltable->ninput); - itable += nr13; - itable *= (pm->mltable->ninput*2); - itable += ntheta; + nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r12 == (pm->mltable->rmin - 0.5*dr)){ + nr12 = 0; } - - f11=pm->mltable->f11file[itable]; - f12=pm->mltable->f12file[itable]; - f21=pm->mltable->f21file[itable]; - f22=pm->mltable->f22file[itable]; - f31=pm->mltable->f31file[itable]; - f32=pm->mltable->f32file[itable]; - u=pm->mltable->efile[itable]; + nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; + if (r13 == (pm->mltable->rmin - 0.5*dr)){ + nr13 = 0; + } + ntheta = (theta-0.00000001)/dtheta; + if (theta == 180.0){ + ntheta = 79; + } + itable = nr12*(pm->mltable->ninput); + itable += nr13; + itable *= (pm->mltable->ninput*2); + itable += ntheta; } + + f11=pm->mltable->f11file[itable]; + f12=pm->mltable->f12file[itable]; + f21=pm->mltable->f21file[itable]; + f22=pm->mltable->f22file[itable]; + f31=pm->mltable->f31file[itable]; + f32=pm->mltable->f32file[itable]; + u=pm->mltable->efile[itable]; } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_3b_table.cpp index 1eac9d87a7..a614e428e0 100644 --- a/src/MANYBODY/pair_sw_3b_table.cpp +++ b/src/MANYBODY/pair_sw_3b_table.cpp @@ -297,15 +297,10 @@ void PairSW3BTable::read_file(char *file) for (int i = 0; i < table_params[nparams].keywordlength; ++i) { table_params[nparams].keyword[i] = keyword_string[i]; } - std::string tablestyle_string = values.next_string(); - char *tablestyle; - memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle"); - for (int i = 0; i < ((int)tablestyle_string.length()+1); ++i) { - tablestyle[i] = tablestyle_string[i]; - } - if (strcmp(tablestyle,"linear") == 0) table_params[nparams].tabstyle = LINEAR; - else if (strcmp(tablestyle,"spline") == 0) table_params[nparams].tabstyle = SPLINE; - else error->all(FLERR,"Unknown table style of angle table file"); + auto tablestyle = values.next_string(); + if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR; + else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE; + else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle); table_params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -623,6 +618,8 @@ void PairSW3BTable::free_param(ParamTable *pm) // call free_table to destroy associated angle table free_table(pm->angtable); // then destroy associated angle table + memory->sfree(pm->keyword); + memory->sfree(pm->tablename); memory->sfree(pm->angtable); } From 0b3efa4dd63e7e7c3cb2404d2b56f535b508e3c4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 May 2022 17:38:53 -0400 Subject: [PATCH 017/159] set masses from BOP potential files, update unit tests accordingly --- src/MANYBODY/pair_bop.cpp | 52 +- src/MANYBODY/pair_bop.h | 1 + .../force-styles/tests/manybody-pair-bop.yaml | 1032 ++++++++--------- .../tests/manybody-pair-bop_save.yaml | 1032 ++++++++--------- 4 files changed, 1064 insertions(+), 1053 deletions(-) diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 10e423f2d2..2a9702507d 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -95,6 +95,7 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) pairParameters = nullptr; tripletParameters = nullptr; bop_elements = nullptr; + bop_masses = nullptr; bop_types = 0; pairlist1 = nullptr; @@ -183,6 +184,7 @@ PairBOP::~PairBOP() if (bop_elements) for (int i = 0; i < bop_types; i++) delete[] bop_elements[i]; delete[] bop_elements; + delete[] bop_masses; } /* ---------------------------------------------------------------------- */ @@ -344,16 +346,16 @@ void PairBOP::settings(int narg, char **arg) void PairBOP::coeff(int narg, char **arg) { - const int n = atom->ntypes; - delete [] map; - map = new int[n+1]; + const int np1 = atom->ntypes+1; + delete[] map; + map = new int[np1]; memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cutghost); - memory->create(setflag,n+1,n+1,"BOP:setflag"); - memory->create(cutsq,n+1,n+1,"BOP:cutsq"); - memory->create(cutghost,n+1,n+1,"BOP:cutghost"); - bytes = (n+1)*(n+1) * (sizeof (int) + 2.0*sizeof (double)); + memory->create(setflag,np1,np1,"BOP:setflag"); + memory->create(cutsq,np1,np1,"BOP:cutsq"); + memory->create(cutghost,np1,np1,"BOP:cutghost"); + bytes = np1*np1*(sizeof (int) + 2.0*sizeof (double)); map_element2type(narg-3, arg+3); @@ -365,22 +367,23 @@ void PairBOP::coeff(int narg, char **arg) // and check for missing elements if (comm->me == 0) { - for (int i = 1; i <= n; i++) { + for (int i = 1; i < np1; i++) { int j; if (map[i] >= 0) { for (j = 0; j < bop_types; j++) { - if (strcmp(elements[map[i]],bop_elements[j]) == 0) { + if (strcmp(elements[map[i]], bop_elements[j]) == 0) { map[i] = j; + atom->set_mass(FLERR, i, bop_masses[j]); break; } } if (j == bop_types) error->one(FLERR,"Element {} not found in bop potential file {}", - elements[map[i]],arg[2]); + elements[map[i]], arg[2]); } } } - MPI_Bcast(map,atom->ntypes+1,MPI_INT,0,world); + MPI_Bcast(map,np1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- @@ -1844,9 +1847,10 @@ void PairBOP::read_table(char *filename) PotentialFileReader *reader = nullptr; if (bop_elements) { - for (int i = 0; i < bop_types; i++) delete [] bop_elements[i]; - delete [] bop_elements; + for (int i = 0; i < bop_types; i++) delete[] bop_elements[i]; + delete[] bop_elements; } + delete[] bop_masses; if (comm->me == 0) { try { @@ -1857,10 +1861,11 @@ void PairBOP::read_table(char *filename) "elements",bop_types)); bop_elements = new char*[bop_types]; + bop_masses = new double[bop_types]; for (int i=0; i < bop_types; ++i) { ValueTokenizer values = reader->next_values(3); - values.next_int(); // element number in PTE (ignored) - values.next_double(); // element mass (ignored) + values.next_int(); // element number (ignored) + bop_masses[i] = values.next_double(); // element mass bop_elements[i] = utils::strdup(values.next_string()); } } catch (TokenizerException &e) { @@ -1873,8 +1878,12 @@ void PairBOP::read_table(char *filename) allocate(); memory->create(rcut,npairs,"BOP:rcut"); - // copy element labels to all MPI ranks for use with write_tables() - if (comm->me != 0) bop_elements = new char*[bop_types]; + // copy element labels and masses to all MPI ranks for use with + // write_tables() and to set the per-type masses + if (comm->me != 0) { + bop_elements = new char*[bop_types]; + bop_masses = new double[bop_types]; + } for (int i = 0; i < bop_types; ++i) { int n=0; if (comm->me == 0) n = strlen(bop_elements[i])+1; @@ -1882,6 +1891,7 @@ void PairBOP::read_table(char *filename) if (comm->me != 0) bop_elements[i] = new char[n]; MPI_Bcast(bop_elements[i],n,MPI_CHAR,0,world); } + MPI_Bcast(bop_masses, bop_types, MPI_DOUBLE, 0, world); if (comm->me == 0) { try { @@ -2010,7 +2020,7 @@ void PairBOP::read_table(char *filename) } } } - delete [] singletable; + delete[] singletable; singletable = new double[nr]; for (int i = 0; i < npairs; i++) { @@ -2038,7 +2048,7 @@ void PairBOP::read_table(char *filename) p.betaP = new TabularFunction(); (p.betaP)->set_values(nr, 0.0, rcut[i], singletable); } - delete [] singletable; + delete[] singletable; singletable = new double[nBOt]; for (int i = 0; i < npairs; i++) { @@ -2048,7 +2058,7 @@ void PairBOP::read_table(char *filename) p.bo = new TabularFunction(); (p.bo)->set_values(nBOt, 0.0, 1.0, singletable); } - delete [] singletable; + delete[] singletable; nbuf = 0; for (int i = 0; i < bop_types; i++) { @@ -2102,7 +2112,7 @@ void PairBOP::read_table(char *filename) (p.cphi)->set_values(nr, 0.0, rcut[i], singletable); } } - delete [] singletable; + delete[] singletable; } memory->destroy(rcut); diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index aa6da378ae..483675021b 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -109,6 +109,7 @@ class PairBOP : public Pair { int npairs; // number of element pairs int ntriples; // number of all triples char **bop_elements; // names of elements in potential file + double *bop_masses; // masses of elements in potential file double bytes; int otfly; // = 1 faster, more memory, = 0 slower, less memory diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index f809a2db66..28a7acb198 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 8 Apr 2021 +lammps_version: 4 May 2022 tags: slow, unstable -date_generated: Wed May 5 11:50:15 2021 +date_generated: Fri May 27 17:36:36 2022 epsilon: 5e-12 prerequisites: ! | pair bop @@ -535,521 +535,521 @@ init_forces: ! |2 510 -3.4726171480710488e+00 5.2740849860611352e+00 -2.8158025166462988e+00 511 9.0442915573980152e+00 -1.4095415165544551e+00 -3.3538829159648067e+00 512 5.7753579505879529e+00 5.6893699296338545e+00 6.1188593723557538e+00 -run_vdwl: -228.0857232848286 +run_vdwl: -227.61849029256774 run_coul: 0 run_stress: ! |2- - 2.3717664948296933e+03 2.4019359900230493e+03 2.4442550920472167e+03 -1.1171763120435550e+02 5.0043476869247547e+02 6.0439649265925254e+01 + 2.3726345230237625e+03 2.4028091143998217e+03 2.4451861002359515e+03 -1.1183772133730268e+02 5.0092092646568466e+02 6.0406121385816192e+01 run_forces: ! |2 - 1 1.4091839800546253e+00 1.7360548678936558e+00 -1.6202615165179715e+00 - 2 -5.8365574626504397e+00 -1.1219252071695536e+00 -1.1485581230473687e+00 - 3 8.7637315082564093e-01 3.3462961780072593e+00 -8.1354040756307189e-01 - 4 1.6600848436445121e+00 1.3250424500391154e+00 -4.9591553993549979e+00 - 5 -9.4927377308725691e-01 -5.8207744490732232e+00 6.4663694433556507e-01 - 6 -4.5177611467364664e-01 4.9415963080206229e+00 1.9433161156269956e+00 - 7 -4.3027400171982393e+00 -4.5613754557341322e+00 1.5699407701143435e+00 - 8 1.5448724473390376e+00 2.4584923079749230e+00 -3.1392452600363878e+00 - 9 -4.6016718693843153e+00 -3.9418857354937766e+00 -4.6668302285853835e+00 - 10 3.7018520600616955e-01 -4.8332896704450473e-01 -3.6854125040532786e+00 - 11 3.8659815227919547e+00 -7.4539979597211152e+00 2.6942416612670450e+00 - 12 -5.6142785099940076e+00 -6.2018561025018917e+00 -6.7409137682125495e+00 - 13 3.3341288429707544e-02 7.0519544225452178e+00 -2.0938812825267012e+00 - 14 -2.3615309773794069e+00 5.8104716217346990e+00 9.3010131683171504e-01 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4.2313664783554278e-01 9.2836044096516734e-01 2.5711772833601865e-01 - 55 6.8701154820027910e-01 -4.3825288825994662e+00 -4.6893514588412790e+00 - 56 -1.6845639332386897e+00 3.5356453384345543e+00 -1.8031520110784989e+00 - 57 4.3948311874190343e-01 -2.8873991420822103e+00 -5.7260145606027968e-01 - 58 3.7547819930218109e+00 5.5227522115963879e-01 1.0948274788664087e+00 - 59 4.8388625830553575e+00 8.6992010344280346e-01 -2.9595243733787004e+00 - 60 -3.0285031145622288e+00 -5.5670095107571873e+00 -3.9776832268195546e+00 - 61 -1.4978080653463104e+00 3.0694094674274295e+00 -1.9187559852475968e+00 - 62 -3.4577019435275798e+00 5.2617491012301256e+00 -2.8027640497219033e+00 - 63 9.0406901956571506e+00 -1.4351168204017049e+00 -3.3870294281189954e+00 - 64 5.8184132257283601e+00 5.7423395615017503e+00 6.1686687899852943e+00 - 65 1.4091839800546091e+00 1.7360548678936276e+00 -1.6202615165179453e+00 - 66 -5.8365574626504042e+00 -1.1219252071695365e+00 -1.1485581230473523e+00 - 67 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+lammps_version: 4 May 2022 tags: slow, unstable -date_generated: Wed May 5 11:50:24 2021 +date_generated: Fri May 27 17:36:37 2022 epsilon: 2e-11 prerequisites: ! | pair bop @@ -535,521 +535,521 @@ init_forces: ! |2 510 -2.2749371215520973e+00 3.3600739184147281e+00 -2.2482793489540440e+00 511 5.5276560306465985e+00 -1.7222471161905775e+00 -2.0146673282516816e+00 512 4.5674510924053244e+00 4.8005511894034880e+00 3.9347170870249073e+00 -run_vdwl: -1148.282038612608 +run_vdwl: -1148.085978939542 run_coul: 0 run_stress: ! |2- - 4.0607716458773768e+02 4.1990275279117287e+02 4.3189008174024184e+02 -1.5062607937984635e+02 2.6526098686927287e+02 9.4584979764475761e+01 + 4.0653370543801509e+02 4.2033870846285419e+02 4.3236415621179896e+02 -1.5065757455794261e+02 2.6546325857473971e+02 9.4558303537896379e+01 run_forces: ! |2 - 1 2.2069706541796388e-01 6.8504065097219424e-01 -4.7003026743895970e-01 - 2 -4.0115936231307527e+00 -2.1218205387046813e+00 -9.9827955102434096e-01 - 3 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From 886ad8359eae51a18ee4f3f5f3c3c6b730c0eb8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 May 2022 20:05:33 -0400 Subject: [PATCH 018/159] use venv instead of virtualenv --- python/install.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/install.py b/python/install.py index a71a601c42..03b3366ba6 100644 --- a/python/install.py +++ b/python/install.py @@ -62,10 +62,10 @@ shutil.copy(args.lib,'lammps') # create a virtual environment for building the wheel shutil.rmtree('buildwheel',True) try: - txt = subprocess.check_output([sys.executable, '-m', 'virtualenv', 'buildwheel', '-p', sys.executable], stderr=subprocess.STDOUT, shell=False) + txt = subprocess.check_output([sys.executable, '-m', 'venv', 'buildwheel'], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) except subprocess.CalledProcessError as err: - sys.exit("Failed to create a virtualenv: {0}".format(err.output.decode('UTF-8'))) + sys.exit("Failed to create a virtual environment: {0}".format(err.output.decode('UTF-8'))) # now run the commands to build the wheel. those must be in a separate script # and run in subprocess, since this will use the virtual environment and From 5f811f852f12f7332ddc4db8e2177a2c5bd10a9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 28 May 2022 04:19:47 -0400 Subject: [PATCH 019/159] stop with detailed parser error message with incorrect potential tables --- src/MOLECULE/angle_table.cpp | 14 ++++---------- src/MOLECULE/bond_table.cpp | 20 +++++--------------- src/MOLECULE/dihedral_table.cpp | 9 +++++---- src/pair_table.cpp | 18 ++++-------------- 4 files changed, 18 insertions(+), 43 deletions(-) diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index eeb30c4d64..c3959dc898 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -402,26 +402,20 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) // read a,e,f table values from file - int cerror = 0; reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { - line = reader.next_line(4); + line = reader.next_line(); try { ValueTokenizer values(line); values.next_int(); tb->afile[i] = values.next_double(); tb->efile[i] = values.next_double(); tb->ffile[i] = values.next_double(); - } catch (TokenizerException &) { - ++cerror; + } catch (TokenizerException &e) { + error->one(FLERR, "Error parsing angle table '{}' line {} of {}. {}\nLine was: {}", keyword, + i + 1, tb->ninput, e.what(), line); } } - - // warn if data was read incompletely, e.g. columns were missing - - if (cerror) - error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, - tb->ninput); } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index e1eac7c4c2..7af08a4a08 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -325,20 +325,20 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) // read r,e,f table values from file - int cerror = 0; int r0idx = -1; reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { - line = reader.next_line(4); + line = reader.next_line(); try { ValueTokenizer values(line); values.next_int(); tb->rfile[i] = values.next_double(); tb->efile[i] = values.next_double(); tb->ffile[i] = values.next_double(); - } catch (TokenizerException &) { - ++cerror; + } catch (TokenizerException &e) { + error->one(FLERR, "Error parsing bond table '{}' line {} of {}. {}\nLine was: {}", keyword, + i + 1, tb->ninput, e.what(), line); } if (tb->efile[i] < emin) { @@ -373,21 +373,11 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) if (f > fleft && f > fright) ferror++; } - if (ferror) { + if (ferror) error->warning(FLERR, "{} of {} force values in table are inconsistent with -dE/dr.\n" "WARNING: Should only be flagged at inflection points", ferror, tb->ninput); - } - - // warn if data was read incompletely, e.g. columns were missing - - if (cerror) { - error->warning(FLERR, - "{} of {} lines in table were incomplete or could not be" - " parsed completely", - cerror, tb->ninput); - } } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp index ea0b30cbd5..1a9bc923a7 100644 --- a/src/MOLECULE/dihedral_table.cpp +++ b/src/MOLECULE/dihedral_table.cpp @@ -1020,23 +1020,24 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) // read a,e,f table values from file for (int i = 0; i < tb->ninput; i++) { + line = reader.next_line(); try { + ValueTokenizer values(line); if (tb->f_unspecified) { - ValueTokenizer values = reader.next_values(3); values.next_int(); tb->phifile[i] = values.next_double(); tb->efile[i] = values.next_double(); } else { - ValueTokenizer values = reader.next_values(4); values.next_int(); tb->phifile[i] = values.next_double(); tb->efile[i] = values.next_double(); tb->ffile[i] = values.next_double(); } } catch (TokenizerException &e) { - error->one(FLERR, e.what()); + error->one(FLERR, "Error parsing dihedral table '{}' line {} of {}. {}\nLine was: {}", + keyword, i + 1, tb->ninput, e.what(), line); } - } //for (int i = 0; (i < tb->ninput) && fp; i++) { + } } /* ---------------------------------------------------------------------- diff --git a/src/pair_table.cpp b/src/pair_table.cpp index aefe9c4c4f..11bd986822 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -395,20 +395,18 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) union_int_float_t rsq_lookup; int rerror = 0; - int cerror = 0; - reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { - line = reader.next_line(4); - + line = reader.next_line(); try { ValueTokenizer values(line); values.next_int(); rfile = values.next_double(); tb->efile[i] = conversion_factor * values.next_double(); tb->ffile[i] = conversion_factor * values.next_double(); - } catch (TokenizerException &) { - ++cerror; + } catch (TokenizerException &e) { + error->one(FLERR, "Error parsing pair table '{}' line {} of {}. {}\nLine was: {}", keyword, + i + 1, tb->ninput, e.what(), line); } rnew = rfile; @@ -474,14 +472,6 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) "{} of {} distance values in table {} with relative error\n" "WARNING: over {} to re-computed values", rerror, tb->ninput, EPSILONR, keyword); - - // warn if data was read incompletely, e.g. columns were missing - - if (cerror) - error->warning(FLERR, - "{} of {} lines in table {} were incomplete\n" - "WARNING: or could not be parsed completely", - cerror, tb->ninput, keyword); } /* ---------------------------------------------------------------------- From e2dd08a93e7cb738478e447541ae9d1846df8ad6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 26 May 2022 21:40:33 -0400 Subject: [PATCH 020/159] Better handle file- or path-names with spaces --- cmake/Modules/generate_lmpgitversion.cmake | 6 ++++-- unittest/formats/compressed_dump_test.h | 2 +- unittest/formats/test_dump_atom.cpp | 2 +- unittest/formats/test_dump_custom.cpp | 2 +- 4 files changed, 7 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/generate_lmpgitversion.cmake b/cmake/Modules/generate_lmpgitversion.cmake index f066269723..32aaf6f2c5 100644 --- a/cmake/Modules/generate_lmpgitversion.cmake +++ b/cmake/Modules/generate_lmpgitversion.cmake @@ -31,5 +31,7 @@ set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_descriptor() { return \"${te set(temp "${temp}#endif\n\n") message(STATUS "Generating lmpgitversion.h...") -file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" ) -execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h") + +string(REPLACE "\\ " " " LAMMPS_GIT_HEADER "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h") +file(WRITE "${LAMMPS_GIT_HEADER}.tmp" "${temp}" ) +execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_GIT_HEADER}.tmp" "${LAMMPS_GIT_HEADER}") diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index d9803005e5..b209097264 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -102,7 +102,7 @@ public: BEGIN_HIDE_OUTPUT(); std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); std::string cmdline = - fmt::format("{} -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file); + fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file); system(cmdline.c_str()); END_HIDE_OUTPUT(); return converted_file; diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index c9e5223f19..d1b22d7827 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -100,7 +100,7 @@ public: std::string convert_binary_to_text(std::string binary_file) { BEGIN_HIDE_OUTPUT(); - std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file); + std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file); system(cmdline.c_str()); END_HIDE_OUTPUT(); return fmt::format("{}.txt", binary_file); diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index ee297b194e..39cb4ffd27 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -100,7 +100,7 @@ public: std::string convert_binary_to_text(std::string binary_file) { BEGIN_HIDE_OUTPUT(); - std::string cmdline = fmt::format("{} {}", BINARY2TXT_EXECUTABLE, binary_file); + std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file); system(cmdline.c_str()); END_HIDE_OUTPUT(); return fmt::format("{}.txt", binary_file); From 3615639bddd7672b32f6aa5b3fe46da9dcacabce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 May 2022 20:05:18 -0400 Subject: [PATCH 021/159] Check for a working internet connection. With this check we only do automatic downloads if the check passes --- cmake/CMakeLists.txt | 66 +++++++++++++++------------ cmake/Modules/LAMMPSUtils.cmake | 17 +++++++ cmake/Modules/Packages/COMPRESS.cmake | 6 ++- 3 files changed, 59 insertions(+), 30 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index cffc854f0f..34b5f1344e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -138,6 +138,9 @@ if(MSVC) add_compile_options(/Zc:__cplusplus) add_compile_options(/wd4244) add_compile_options(/wd4267) + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() @@ -418,18 +421,50 @@ endif() # tweak jpeg library names to avoid linker errors with MinGW cross-compilation set(JPEG_NAMES libjpeg libjpeg-62) find_package(JPEG QUIET) -if((NOT JPEG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) +find_package(PNG QUIET) +find_package(ZLIB QUIET) + +check_for_internet_connection(HAVE_INTERNET) + +# if we have a working internet connection. download and build missing libs +if(HAVE_INTERNET AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) + include(ExternalCMakeProject) + if(NOT JPEG_FOUND) set(LIBJPEG_URL https://sourceforge.net/projects/libjpeg-turbo/files/2.1.3/libjpeg-turbo-2.1.3.tar.gz) set(LIBJPEG_MD5 85244dedeaf06f636a9e7ddea6d236d8) mark_as_advanced(LIBJPEG_URL) mark_as_advanced(LIBJPEG_MD5) - include(ExternalCMakeProject) ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.jpeg) add_library(JPEG::JPEG ALIAS jpeg-static) target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src") target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build") set(JPEG_FOUND TRUE) + endif() + if(NOT ZLIB_FOUND) + set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz) + set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e) + mark_as_advanced(LIBZ_URL) + mark_as_advanced(LIBZ_MD5) + ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib) + add_library(ZLIB::ZLIB ALIAS zlibstatic) + target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src") + target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build") + set(ZLIB_FOUND TRUE) + set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build") + endif() + if(NOT PNG_FOUND) + set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz) + set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54) + mark_as_advanced(LIBPNG_URL) + mark_as_advanced(LIBPNG_MD5) + ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png) + add_library(PNG::PNG ALIAS png_static) + target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src") + target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build") + set(PNG_FOUND TRUE) + endif() endif() + option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND}) if(WITH_JPEG) if(NOT JPEG_FOUND) @@ -444,33 +479,6 @@ if(WITH_JPEG) endif() endif() -find_package(PNG QUIET) -find_package(ZLIB QUIET) -if((NOT ZLIB_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) - set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz) - set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e) - mark_as_advanced(LIBZ_URL) - mark_as_advanced(LIBZ_MD5) - include(ExternalCMakeProject) - ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib) - add_library(ZLIB::ZLIB ALIAS zlibstatic) - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src") - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build") - set(ZLIB_FOUND TRUE) - set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build") -endif() -if((NOT PNG_FOUND) AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) - set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz) - set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54) - mark_as_advanced(LIBPNG_URL) - mark_as_advanced(LIBPNG_MD5) - include(ExternalCMakeProject) - ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png) - add_library(PNG::PNG ALIAS png_static) - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src") - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build") - set(PNG_FOUND TRUE) -endif() if(PNG_FOUND AND ZLIB_FOUND) option(WITH_PNG "Enable PNG support" ON) else() diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 943c3d851e..a6df81fa42 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -105,6 +105,23 @@ function(FetchPotentials pkgfolder potfolder) endif() endfunction(FetchPotentials) +# Check and record if we have a working internet connection +function(check_for_internet_connection variable) + message("Checking internet connection... ") + if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING)) + execute_process(COMMAND ping www.google.com -n 2 + OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS) + else() + execute_process(COMMAND ping www.google.com -c 2 + OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS) + endif() + if(PING_STATUS EQUAL 0) + set(${variable} TRUE PARENT_SCOPE) + else() + set(${variable} FALSE PARENT_SCOPE) + endif() +endfunction(check_for_internet_connection) + # set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release)) file(STRINGS /etc/os-release distro REGEX "^NAME=") diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake index d9e2ccf7ad..363ee5b79a 100644 --- a/cmake/Modules/Packages/COMPRESS.cmake +++ b/cmake/Modules/Packages/COMPRESS.cmake @@ -1,5 +1,9 @@ if(NOT ZLIB_FOUND) - find_package(ZLIB REQUIRED) + find_package(ZLIB) + if(NOT ZLIB_FOUND) + message(WARNING "zlib library not found skipping COMPRESS package") + return() + endif() endif() target_link_libraries(lammps PRIVATE ZLIB::ZLIB) From d0edd7129c801a683da11fb130e8488f58ceae56 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 28 May 2022 04:54:01 -0400 Subject: [PATCH 022/159] update workflows --- .github/workflows/codeql-analysis.yml | 2 ++ .github/workflows/compile-msvc.yml | 6 ++-- .github/workflows/unittest-gcc.yml | 50 +++++++++++++++++++++++++++ .github/workflows/unittest-macos.yml | 2 ++ 4 files changed, 58 insertions(+), 2 deletions(-) create mode 100644 .github/workflows/unittest-gcc.yml diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml index f9503e0e1f..7ea31fcf14 100644 --- a/.github/workflows/codeql-analysis.yml +++ b/.github/workflows/codeql-analysis.yml @@ -5,6 +5,8 @@ on: push: branches: [develop] + workflow_dispatch: + jobs: analyze: name: Analyze diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index b31c262e32..405bb46ae6 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -3,12 +3,14 @@ name: "Native Windows Compilation and Unit Tests" on: push: - branches: [develop] + branches: [collected-small-changes] + + workflow_dispatch: jobs: build: name: Windows Compilation Test - if: ${{ github.repository == 'lammps/lammps' }} + if: ${{ github.repository == 'akohlmey/lammps' }} runs-on: windows-latest steps: diff --git a/.github/workflows/unittest-gcc.yml b/.github/workflows/unittest-gcc.yml new file mode 100644 index 0000000000..a8dcdff07d --- /dev/null +++ b/.github/workflows/unittest-gcc.yml @@ -0,0 +1,50 @@ +# GitHub action to build LAMMPS on Windows with GCC and Ninja +name: "Native Windows Compilation /w GCC and Unit Tests using Ninja" + +on: + push: + branches: [collected-small-changes] + +jobs: + build: + name: Windows Compilation Test + if: ${{ github.repository == 'akohlmey/lammps' }} + runs-on: windows-latest + + steps: + - name: Checkout repository + uses: actions/checkout@v2 + with: + fetch-depth: 2 + + - name: Select Python version + uses: actions/setup-python@v2 + with: + python-version: '3.10' + + - name: Building LAMMPS via CMake + shell: bash + run: | + choco install ninja + python3 -m pip install numpy + python3 -m pip install pyyaml + cmake -C cmake/presets/windows.cmake \ + -D PKG_PYTHON=on \ + -S cmake -B build \ + -D BUILD_SHARED_LIBS=on \ + -D LAMMPS_EXCEPTIONS=on \ + -D ENABLE_TESTING=on \ + -D CMAKE_BUILD_TYPE=Release \ + -G Ninja + cmake --build build + + - name: Run LAMMPS executable + shell: bash + run: | + ./build/lmp.exe -h + ./build/lmp.exe -in bench/in.lj + + - name: Run Unit Tests + working-directory: build + shell: bash + run: ctest -V diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index a222380f60..2d903af646 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -5,6 +5,8 @@ on: push: branches: [develop] + workflow_dispatch: + jobs: build: name: MacOS Unit Test From 81c327edd8a583426eadfc117df4da8143f2079a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 28 May 2022 11:56:26 -0400 Subject: [PATCH 023/159] add missing override. remove redundant functionality and disable warnings differently this removes an inconsistent overload due to mismatch of arguments --- src/DIELECTRIC/pppm_dielectric.cpp | 25 +++---------------------- src/DIELECTRIC/pppm_dielectric.h | 2 -- src/DIELECTRIC/pppm_disp_dielectric.cpp | 25 +++---------------------- src/DIELECTRIC/pppm_disp_dielectric.h | 3 +-- 4 files changed, 7 insertions(+), 48 deletions(-) diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index 7f32a0a3f3..92bd89ebd9 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -58,6 +58,9 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp) phi = nullptr; potflag = 0; + // no warnings about non-neutral systems from qsum_qsq() + warn_nonneutral = 2; + avec = dynamic_cast( atom->style_match("dielectric")); if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric"); } @@ -463,25 +466,3 @@ void PPPMDielectric::slabcorr() efield[i][2] += ffact * eps[i]*(dipole_all - qsum*x[i][2]); } } - -/* ---------------------------------------------------------------------- - compute qsum,qsqsum,q2 and ignore error/warning if not charge neutral - called whenever charges are changed -------------------------------------------------------------------------- */ - -void PPPMDielectric::qsum_qsq() -{ - const double * const q = atom->q; - const int nlocal = atom->nlocal; - double qsum_local(0.0), qsqsum_local(0.0); - - for (int i = 0; i < nlocal; i++) { - qsum_local += q[i]; - qsqsum_local += q[i]*q[i]; - } - - MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world); - - q2 = qsqsum * force->qqrd2e; -} diff --git a/src/DIELECTRIC/pppm_dielectric.h b/src/DIELECTRIC/pppm_dielectric.h index 92a93daa90..96ebdb1524 100644 --- a/src/DIELECTRIC/pppm_dielectric.h +++ b/src/DIELECTRIC/pppm_dielectric.h @@ -34,8 +34,6 @@ class PPPMDielectric : public PPPM { double *phi; int potflag; // 1/0 if per-atom electrostatic potential phi is needed - void qsum_qsq(); - protected: void slabcorr() override; diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index e525ba7384..d4d84e0f62 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -65,6 +65,9 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp) mu_flag = 0; + // no warnings about non-neutral systems from qsum_qsq() + warn_nonneutral = 2; + efield = nullptr; phi = nullptr; potflag = 0; @@ -837,25 +840,3 @@ double PPPMDispDielectric::memory_usage() bytes += nmax * sizeof(double); return bytes; } - -/* ---------------------------------------------------------------------- - compute qsum,qsqsum,q2 and give error/warning if not charge neutral - called initially, when particle count changes, when charges are changed -------------------------------------------------------------------------- */ - -void PPPMDispDielectric::qsum_qsq() -{ - const double * const q = atom->q; - const int nlocal = atom->nlocal; - double qsum_local(0.0), qsqsum_local(0.0); - - for (int i = 0; i < nlocal; i++) { - qsum_local += q[i]; - qsqsum_local += q[i]*q[i]; - } - - MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world); - - q2 = qsqsum * force->qqrd2e; -} diff --git a/src/DIELECTRIC/pppm_disp_dielectric.h b/src/DIELECTRIC/pppm_disp_dielectric.h index b89be02f92..ce20e292aa 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.h +++ b/src/DIELECTRIC/pppm_disp_dielectric.h @@ -30,8 +30,7 @@ class PPPMDispDielectric : public PPPMDisp { ~PPPMDispDielectric() override; double memory_usage() override; void compute(int, int) override; - void qsum_qsq(); - void slabcorr(int); + void slabcorr(int) override; double **efield; double *phi; From 4c36c79652bffb8cb7e016ecafb27fa15b4d866e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 28 May 2022 15:03:26 -0400 Subject: [PATCH 024/159] remove feature for automatic jpeg/png/zlib library download and build this is a post-stable feature and would require a general rewrite of offline processing --- cmake/CMakeLists.txt | 58 +++------------------------ cmake/Modules/LAMMPSUtils.cmake | 17 -------- cmake/Modules/Packages/COMPRESS.cmake | 8 +--- cmake/presets/windows.cmake | 1 - doc/src/Build_settings.rst | 13 +++--- 5 files changed, 11 insertions(+), 86 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 34b5f1344e..2566497c0e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -421,55 +421,9 @@ endif() # tweak jpeg library names to avoid linker errors with MinGW cross-compilation set(JPEG_NAMES libjpeg libjpeg-62) find_package(JPEG QUIET) -find_package(PNG QUIET) -find_package(ZLIB QUIET) - -check_for_internet_connection(HAVE_INTERNET) - -# if we have a working internet connection. download and build missing libs -if(HAVE_INTERNET AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) - include(ExternalCMakeProject) - if(NOT JPEG_FOUND) - set(LIBJPEG_URL https://sourceforge.net/projects/libjpeg-turbo/files/2.1.3/libjpeg-turbo-2.1.3.tar.gz) - set(LIBJPEG_MD5 85244dedeaf06f636a9e7ddea6d236d8) - mark_as_advanced(LIBJPEG_URL) - mark_as_advanced(LIBJPEG_MD5) - ExternalCmakeProject(libjpeg ${LIBJPEG_URL} ${LIBJPEG_MD5} libjpeg-turbo . CMakeLists.jpeg) - add_library(JPEG::JPEG ALIAS jpeg-static) - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-src") - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libjpeg-build") - set(JPEG_FOUND TRUE) - endif() - if(NOT ZLIB_FOUND) - set(LIBZ_URL http://prdownloads.sourceforge.net/libpng/zlib-1.2.11.tar.gz) - set(LIBZ_MD5 1c9f62f0778697a09d36121ead88e08e) - mark_as_advanced(LIBZ_URL) - mark_as_advanced(LIBZ_MD5) - ExternalCmakeProject(libz ${LIBZ_URL} ${LIBZ_MD5} zlib . CMakeLists.zlib) - add_library(ZLIB::ZLIB ALIAS zlibstatic) - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-src") - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libz-build") - set(ZLIB_FOUND TRUE) - set(ZLIB_INCLUDE_DIR "${CMAKE_BINARY_DIR}/_deps/libz-src;${CMAKE_BINARY_DIR}/_deps/libz-build") - endif() - if(NOT PNG_FOUND) - set(LIBPNG_URL http://prdownloads.sourceforge.net/libpng/libpng-1.6.37.tar.gz) - set(LIBPNG_MD5 6c7519f6c75939efa0ed3053197abd54) - mark_as_advanced(LIBPNG_URL) - mark_as_advanced(LIBPNG_MD5) - ExternalCmakeProject(libpng ${LIBPNG_URL} ${LIBPNG_MD5} libpng . CMakeLists.png) - add_library(PNG::PNG ALIAS png_static) - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-src") - target_include_directories(lammps PRIVATE "${CMAKE_BINARY_DIR}/_deps/libpng-build") - set(PNG_FOUND TRUE) - endif() -endif() - option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND}) if(WITH_JPEG) - if(NOT JPEG_FOUND) - find_package(JPEG REQUIRED) - endif() + find_package(JPEG REQUIRED) target_compile_definitions(lammps PRIVATE -DLAMMPS_JPEG) if(CMAKE_VERSION VERSION_LESS 3.12) target_include_directories(lammps PRIVATE ${JPEG_INCLUDE_DIRS}) @@ -479,18 +433,16 @@ if(WITH_JPEG) endif() endif() +find_package(PNG QUIET) +find_package(ZLIB QUIET) if(PNG_FOUND AND ZLIB_FOUND) option(WITH_PNG "Enable PNG support" ON) else() option(WITH_PNG "Enable PNG support" OFF) endif() if(WITH_PNG) - if(NOT PNG_FOUND) - find_package(PNG REQUIRED) - endif() - if(NOT ZLIB_FOUND) - find_package(ZLIB REQUIRED) - endif() + find_package(PNG REQUIRED) + find_package(ZLIB REQUIRED) target_link_libraries(lammps PRIVATE PNG::PNG ZLIB::ZLIB) target_compile_definitions(lammps PRIVATE -DLAMMPS_PNG) endif() diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index a6df81fa42..943c3d851e 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -105,23 +105,6 @@ function(FetchPotentials pkgfolder potfolder) endif() endfunction(FetchPotentials) -# Check and record if we have a working internet connection -function(check_for_internet_connection variable) - message("Checking internet connection... ") - if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING)) - execute_process(COMMAND ping www.google.com -n 2 - OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS) - else() - execute_process(COMMAND ping www.google.com -c 2 - OUTPUT_QUIET ERROR_QUIET RESULT_VARIABLE PING_STATUS) - endif() - if(PING_STATUS EQUAL 0) - set(${variable} TRUE PARENT_SCOPE) - else() - set(${variable} FALSE PARENT_SCOPE) - endif() -endfunction(check_for_internet_connection) - # set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release)) file(STRINGS /etc/os-release distro REGEX "^NAME=") diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake index 363ee5b79a..bdcf1aa3f8 100644 --- a/cmake/Modules/Packages/COMPRESS.cmake +++ b/cmake/Modules/Packages/COMPRESS.cmake @@ -1,10 +1,4 @@ -if(NOT ZLIB_FOUND) - find_package(ZLIB) - if(NOT ZLIB_FOUND) - message(WARNING "zlib library not found skipping COMPRESS package") - return() - endif() -endif() +find_package(ZLIB REQUIRED) target_link_libraries(lammps PRIVATE ZLIB::ZLIB) find_package(PkgConfig QUIET) diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 5a3ac217f1..ce5387cef9 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -9,7 +9,6 @@ set(WIN_PACKAGES CLASS2 COLLOID COLVARS - COMPRESS CORESHELL DIELECTRIC DIFFRACTION diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index bdae796bae..7e627a052f 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -297,15 +297,15 @@ requires the following settings: .. code-block:: bash -D WITH_JPEG=value # yes or no - # default = yes + # default = yes if CMake finds JPEG files, else no -D WITH_PNG=value # yes or no - # default = yes + # default = yes if CMake finds PNG and ZLIB files, else no -D WITH_FFMPEG=value # yes or no # default = yes if CMake can find ffmpeg, else no - Usually these settings are all that is needed. If those libraries - or executables are installed but CMake cannot find the graphics header, - library, or executable files, you can set these variables accordingly: + Usually these settings are all that is needed. If CMake cannot + find the graphics header, library, executable files, you can set + these variables: .. code-block:: bash @@ -317,9 +317,6 @@ requires the following settings: -D ZLIB_LIBRARY=path # path to libz.a (.so) file -D FFMPEG_EXECUTABLE=path # path to ffmpeg executable - Otherwise, CMake will attempt to download, build, and link with - jpeg, png, and zlib libraries statically from source code. - .. tab:: Traditional make .. code-block:: make From 90730f0d3c14b0143d33e02aea9026301a64ed3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 29 May 2022 02:01:21 -0400 Subject: [PATCH 025/159] update windows version history --- src/platform.cpp | 6 ++++++ unittest/python/python-capabilities.py | 1 + 2 files changed, 7 insertions(+) diff --git a/src/platform.cpp b/src/platform.cpp index 5e396d3f63..667481b94d 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -195,6 +195,8 @@ std::string platform::os_info() if (build == "6002") { buf = "Windows Vista"; + } else if (build == "6003") { + buf = "Windows Server 2008"; } else if (build == "7601") { buf = "Windows 7"; } else if (build == "9200") { @@ -227,8 +229,12 @@ std::string platform::os_info() buf = "Windows 10 21H1"; } else if (build == "19044") { buf = "Windows 10 21H2"; + } else if (build == "20348") { + buf = "Windows Server 2022"; } else if (build == "22000") { buf = "Windows 11 21H2"; + } else if (build == "22621") { + buf = "Windows 11 22H2"; } else { const char *entry = "ProductName"; RegGetValue(HKEY_LOCAL_MACHINE, subkey, entry, RRF_RT_REG_SZ, nullptr, &value, diff --git a/unittest/python/python-capabilities.py b/unittest/python/python-capabilities.py index 4c14cac37d..3ac66ebdc6 100644 --- a/unittest/python/python-capabilities.py +++ b/unittest/python/python-capabilities.py @@ -38,6 +38,7 @@ class PythonCapabilities(unittest.TestCase): system = platform.system() osinfo = self.lmp.get_os_info() + print("System: %s LAMMPS OS Info: %s" % (system, osinfo)) self.assertEqual(osinfo.find(system),0) def test_has_gzip_support(self): From 562cd12d8223ad662244a74f1c912b50f4e7c221 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 29 May 2022 15:04:41 -0400 Subject: [PATCH 026/159] revert github action build to LAMMPS repo and develop branch --- .github/workflows/compile-msvc.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 405bb46ae6..15fcf1099d 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -3,14 +3,14 @@ name: "Native Windows Compilation and Unit Tests" on: push: - branches: [collected-small-changes] + branches: [develop] workflow_dispatch: jobs: build: name: Windows Compilation Test - if: ${{ github.repository == 'akohlmey/lammps' }} + if: ${{ github.repository == 'lammps/lammps' }} runs-on: windows-latest steps: From fa79a6673412959960058d869b778642939afda6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 29 May 2022 19:53:11 -0400 Subject: [PATCH 027/159] feof() returns non-zero not necessarily 1 --- unittest/formats/test_text_file_reader.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 4965daab5d..325166a2b4 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -111,7 +111,7 @@ TEST_F(TextFileReaderTest, usefp) delete reader; // check that we reached EOF and the destructor didn't close the file. - ASSERT_EQ(feof(fp), 1); + ASSERT_NE(feof(fp), 0); ASSERT_EQ(fclose(fp), 0); } From cc86e9e8a8b667cba0a46a23f8bb497db9d80c7e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 29 May 2022 19:56:39 -0400 Subject: [PATCH 028/159] remove windows+gcc test (for now) --- .github/workflows/unittest-gcc.yml | 50 ------------------------------ 1 file changed, 50 deletions(-) delete mode 100644 .github/workflows/unittest-gcc.yml diff --git a/.github/workflows/unittest-gcc.yml b/.github/workflows/unittest-gcc.yml deleted file mode 100644 index a8dcdff07d..0000000000 --- a/.github/workflows/unittest-gcc.yml +++ /dev/null @@ -1,50 +0,0 @@ -# GitHub action to build LAMMPS on Windows with GCC and Ninja -name: "Native Windows Compilation /w GCC and Unit Tests using Ninja" - -on: - push: - branches: [collected-small-changes] - -jobs: - build: - name: Windows Compilation Test - if: ${{ github.repository == 'akohlmey/lammps' }} - runs-on: windows-latest - - steps: - - name: Checkout repository - uses: actions/checkout@v2 - with: - fetch-depth: 2 - - - name: Select Python version - uses: actions/setup-python@v2 - with: - python-version: '3.10' - - - name: Building LAMMPS via CMake - shell: bash - run: | - choco install ninja - python3 -m pip install numpy - python3 -m pip install pyyaml - cmake -C cmake/presets/windows.cmake \ - -D PKG_PYTHON=on \ - -S cmake -B build \ - -D BUILD_SHARED_LIBS=on \ - -D LAMMPS_EXCEPTIONS=on \ - -D ENABLE_TESTING=on \ - -D CMAKE_BUILD_TYPE=Release \ - -G Ninja - cmake --build build - - - name: Run LAMMPS executable - shell: bash - run: | - ./build/lmp.exe -h - ./build/lmp.exe -in bench/in.lj - - - name: Run Unit Tests - working-directory: build - shell: bash - run: ctest -V From 3f332ab0c1cc2d9ed1320678b3b45ba0af03a5a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 May 2022 06:51:13 -0400 Subject: [PATCH 029/159] step version strings for next patch release --- doc/lammps.1 | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 8ce751844a..51317d8a03 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "4 May 2022" "2022-5-4" +.TH LAMMPS "1" "31 May 2022" "2022-5-31" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 24 March 2022 +\- Molecular Dynamics Simulator. Version 31 May 2022 .SH SYNOPSIS .B lmp diff --git a/src/version.h b/src/version.h index 9de4ec5d9f..13ed8f12c4 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "4 May 2022" +#define LAMMPS_VERSION "31 May 2022" From de5c2629ac9635431eaad4c451437d28996490e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 May 2022 06:53:19 -0400 Subject: [PATCH 030/159] small tweak --- doc/src/Intro_citing.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst index 9f761a7616..e10b1857f1 100644 --- a/doc/src/Intro_citing.rst +++ b/doc/src/Intro_citing.rst @@ -30,8 +30,8 @@ initial versions of LAMMPS is: `S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). `_ -DOI for the LAMMPS code -^^^^^^^^^^^^^^^^^^^^^^^ +DOI for the LAMMPS source code +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ LAMMPS developers use the `Zenodo service at CERN `_ to create digital object identifies (DOI) for stable releases of the From b8599ccb422657154e98fcd0e2b139076565ba64 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 May 2022 11:52:16 -0400 Subject: [PATCH 031/159] fix small local vs. ghost atom access inconsistency in pair style bop --- src/MANYBODY/pair_bop.cpp | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 2a9702507d..b1d128db24 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -200,6 +200,7 @@ void PairBOP::compute(int eflag, int vflag) int newton_pair = force->newton_pair; int nlocal = atom->nlocal; + double **x = atom->x; double **f = atom->f; int *type = atom->type; tagint *tag = atom->tag; @@ -223,7 +224,15 @@ void PairBOP::compute(int eflag, int vflag) temp_ij = BOP_index[i] + jj; j = ilist[neigh_index[temp_ij]]; j_tag = tag[j]; - if (j_tag <= i_tag) continue; + if (i_tag > j_tag) { + if ((i_tag+j_tag) % 2 == 0) continue; + } else if (i_tag < j_tag) { + if ((i_tag+j_tag) % 2 == 1) continue; + } else { + if (x[j][2] < x[i][2]) continue; + if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue; + if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue; + } jtype = map[type[j]]; int param_ij = elem2param[itype][jtype]; sigB_0 = SigmaBo(ii,jj); @@ -253,7 +262,15 @@ void PairBOP::compute(int eflag, int vflag) temp_ij = BOP_index2[i] + jj; j = ilist[neigh_index2[temp_ij]]; j_tag = tag[j]; - if (j_tag <= i_tag) continue; + if (i_tag > j_tag) { + if ((i_tag+j_tag) % 2 == 0) continue; + } else if (i_tag < j_tag) { + if ((i_tag+j_tag) % 2 == 1) continue; + } else { + if (x[j][2] < x[i][2]) continue; + if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue; + if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue; + } PairList2 & p2_ij = pairlist2[temp_ij]; dpr2 = -p2_ij.dRep / p2_ij.r; ftmp1 = dpr2 * p2_ij.dis[0]; From 77835a4258e2d1551c6685f695006ff10ff97885 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Tue, 31 May 2022 12:36:04 -0600 Subject: [PATCH 032/159] Port changes in #3280 to Kokkos --- src/KOKKOS/pair_reaxff_kokkos.cpp | 794 +++++++++++++-------------- src/REAXFF/reaxff_defs.h | 2 + src/REAXFF/reaxff_torsion_angles.cpp | 17 +- 3 files changed, 404 insertions(+), 409 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 61f3bb3037..c7924773a9 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -2782,174 +2782,174 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces F_FLOAT fitmp[3],fjtmp[3]; for (int j = 0; j < 3; j++) fitmp[j] = 0.0; - delij[0] = x(j,0) - xtmp; - delij[1] = x(j,1) - ytmp; - delij[2] = x(j,2) - ztmp; - const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; - rij = sqrt(rsqij); - bo_ij = d_BO(i,j_index); + delij[0] = x(j,0) - xtmp; + delij[1] = x(j,1) - ytmp; + delij[2] = x(j,2) - ztmp; + const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; + rij = sqrt(rsqij); + bo_ij = d_BO(i,j_index); - BOA_ij = bo_ij - thb_cut; + BOA_ij = bo_ij - thb_cut; - const int jtype = type(j); + const int jtype = type(j); - F_FLOAT CdDelta_j = 0.0; - for (int k = 0; k < 3; k++) fjtmp[k] = 0.0; + F_FLOAT CdDelta_j = 0.0; + for (int k = 0; k < 3; k++) fjtmp[k] = 0.0; - delik[0] = x(k,0) - xtmp; - delik[1] = x(k,1) - ytmp; - delik[2] = x(k,2) - ztmp; - const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2]; - const F_FLOAT rik = sqrt(rsqik); - bo_ik = d_BO(i,k_index); - BOA_ik = bo_ik - thb_cut; + delik[0] = x(k,0) - xtmp; + delik[1] = x(k,1) - ytmp; + delik[2] = x(k,2) - ztmp; + const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2]; + const F_FLOAT rik = sqrt(rsqik); + bo_ik = d_BO(i,k_index); + BOA_ik = bo_ik - thb_cut; - const int ktype = type(k); + const int ktype = type(k); - // theta and derivatives + // theta and derivatives - cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik); - if (cos_theta > 1.0) cos_theta = 1.0; - if (cos_theta < -1.0) cos_theta = -1.0; - theta = acos(cos_theta); + cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik); + if (cos_theta > 1.0) cos_theta = 1.0; + if (cos_theta < -1.0) cos_theta = -1.0; + theta = acos(cos_theta); - const F_FLOAT inv_dists = 1.0 / (rij * rik); - const F_FLOAT Cdot_inv3 = cos_theta * inv_dists * inv_dists; + const F_FLOAT inv_dists = 1.0 / (rij * rik); + const F_FLOAT Cdot_inv3 = cos_theta * inv_dists * inv_dists; - for (int t = 0; t < 3; t++) { - dcos_theta_di[t] = -(delik[t] + delij[t]) * inv_dists + Cdot_inv3 * (rsqik * delij[t] + rsqij * delik[t]); - dcos_theta_dj[t] = delik[t] * inv_dists - Cdot_inv3 * rsqik * delij[t]; - dcos_theta_dk[t] = delij[t] * inv_dists - Cdot_inv3 * rsqij * delik[t]; - } + for (int t = 0; t < 3; t++) { + dcos_theta_di[t] = -(delik[t] + delij[t]) * inv_dists + Cdot_inv3 * (rsqik * delij[t] + rsqij * delik[t]); + dcos_theta_dj[t] = delik[t] * inv_dists - Cdot_inv3 * rsqik * delij[t]; + dcos_theta_dk[t] = delij[t] * inv_dists - Cdot_inv3 * rsqij * delik[t]; + } - sin_theta = sin(theta); - if (sin_theta < 1.0e-5) sin_theta = 1.0e-5; - p_val1 = paramsthbp(jtype,itype,ktype).p_val1; + sin_theta = sin(theta); + if (sin_theta < 1.0e-5) sin_theta = 1.0e-5; + p_val1 = paramsthbp(jtype,itype,ktype).p_val1; - // ANGLE ENERGY + // ANGLE ENERGY - p_val1 = paramsthbp(jtype,itype,ktype).p_val1; - p_val2 = paramsthbp(jtype,itype,ktype).p_val2; - p_val4 = paramsthbp(jtype,itype,ktype).p_val4; - p_val7 = paramsthbp(jtype,itype,ktype).p_val7; - theta_00 = paramsthbp(jtype,itype,ktype).theta_00; + p_val1 = paramsthbp(jtype,itype,ktype).p_val1; + p_val2 = paramsthbp(jtype,itype,ktype).p_val2; + p_val4 = paramsthbp(jtype,itype,ktype).p_val4; + p_val7 = paramsthbp(jtype,itype,ktype).p_val7; + theta_00 = paramsthbp(jtype,itype,ktype).theta_00; - exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4)); - f7_ij = 1.0 - exp3ij; - Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij; - exp3jk = exp(-p_val3 * pow(BOA_ik, p_val4)); - f7_jk = 1.0 - exp3jk; - Cf7jk = p_val3 * p_val4 * pow(BOA_ik, p_val4 - 1.0) * exp3jk; - expval7 = exp(-p_val7 * d_Delta_boc[i]); - trm8 = 1.0 + expval6 + expval7; - f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8); - Cf8j = ((1.0 - p_val5) / (trm8*trm8)) * - (p_val6 * expval6 * trm8 - (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7)); - theta_0 = 180.0 - theta_00 * (1.0 - exp(-p_val10 * (2.0 - SBO2))); - theta_0 = theta_0*constPI/180.0; + exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4)); + f7_ij = 1.0 - exp3ij; + Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij; + exp3jk = exp(-p_val3 * pow(BOA_ik, p_val4)); + f7_jk = 1.0 - exp3jk; + Cf7jk = p_val3 * p_val4 * pow(BOA_ik, p_val4 - 1.0) * exp3jk; + expval7 = exp(-p_val7 * d_Delta_boc[i]); + trm8 = 1.0 + expval6 + expval7; + f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8); + Cf8j = ((1.0 - p_val5) / (trm8*trm8)) * + (p_val6 * expval6 * trm8 - (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7)); + theta_0 = 180.0 - theta_00 * (1.0 - exp(-p_val10 * (2.0 - SBO2))); + theta_0 = theta_0*constPI/180.0; - expval2theta = exp(-p_val2 * (theta_0-theta)*(theta_0-theta)); - if (p_val1 >= 0) - expval12theta = p_val1 * (1.0 - expval2theta); - else // To avoid linear Me-H-Me angles (6/6/06) - expval12theta = p_val1 * -expval2theta; + expval2theta = exp(-p_val2 * (theta_0-theta)*(theta_0-theta)); + if (p_val1 >= 0) + expval12theta = p_val1 * (1.0 - expval2theta); + else // To avoid linear Me-H-Me angles (6/6/06) + expval12theta = p_val1 * -expval2theta; - CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; - CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; - CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; - CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * expval2theta * (theta_0 - theta); - Ctheta_0 = p_val10 * theta_00*constPI/180.0 * exp(-p_val10 * (2.0 - SBO2)); - CEval5 = -CEval4 * Ctheta_0 * CSBO2; - CEval6 = CEval5 * dSBO1; - CEval7 = CEval5 * dSBO2; - CEval8 = -CEval4 / sin_theta; + CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; + CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; + CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; + CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * expval2theta * (theta_0 - theta); + Ctheta_0 = p_val10 * theta_00*constPI/180.0 * exp(-p_val10 * (2.0 - SBO2)); + CEval5 = -CEval4 * Ctheta_0 * CSBO2; + CEval6 = CEval5 * dSBO1; + CEval7 = CEval5 * dSBO2; + CEval8 = -CEval4 / sin_theta; - e_ang = f7_ij * f7_jk * f8_Dj * expval12theta; - if (eflag) ev.ereax[3] += e_ang; + e_ang = f7_ij * f7_jk * f8_Dj * expval12theta; + if (eflag) ev.ereax[3] += e_ang; - // Penalty energy + // Penalty energy - p_pen1 = paramsthbp(jtype,itype,ktype).p_pen1; + p_pen1 = paramsthbp(jtype,itype,ktype).p_pen1; - exp_pen2ij = exp(-p_pen2 * (BOA_ij - 2.0)*(BOA_ij - 2.0)); - exp_pen2jk = exp(-p_pen2 * (BOA_ik - 2.0)*(BOA_ik - 2.0)); - exp_pen3 = exp(-p_pen3 * d_Delta[i]); - exp_pen4 = exp(p_pen4 * d_Delta[i]); - trm_pen34 = 1.0 + exp_pen3 + exp_pen4; - f9_Dj = (2.0 + exp_pen3) / trm_pen34; - Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - (2.0 + exp_pen3) * - (-p_pen3 * exp_pen3 + p_pen4 * exp_pen4))/(trm_pen34*trm_pen34); + exp_pen2ij = exp(-p_pen2 * (BOA_ij - 2.0)*(BOA_ij - 2.0)); + exp_pen2jk = exp(-p_pen2 * (BOA_ik - 2.0)*(BOA_ik - 2.0)); + exp_pen3 = exp(-p_pen3 * d_Delta[i]); + exp_pen4 = exp(p_pen4 * d_Delta[i]); + trm_pen34 = 1.0 + exp_pen3 + exp_pen4; + f9_Dj = (2.0 + exp_pen3) / trm_pen34; + Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - (2.0 + exp_pen3) * + (-p_pen3 * exp_pen3 + p_pen4 * exp_pen4))/(trm_pen34*trm_pen34); - e_pen = p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; - if (eflag) ev.ereax[4] += e_pen; + e_pen = p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; + if (eflag) ev.ereax[4] += e_pen; - CEpen1 = e_pen * Cf9j / f9_Dj; - temp = -2.0 * p_pen2 * e_pen; - CEpen2 = temp * (BOA_ij - 2.0); - CEpen3 = temp * (BOA_ik - 2.0); + CEpen1 = e_pen * Cf9j / f9_Dj; + temp = -2.0 * p_pen2 * e_pen; + CEpen2 = temp * (BOA_ij - 2.0); + CEpen3 = temp * (BOA_ik - 2.0); - // ConjAngle energy + // ConjAngle energy - p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1; - exp_coa2 = exp(p_coa2 * Delta_val); - e_coa = p_coa1 / (1. + exp_coa2) * - exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) * - exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) * - exp(-p_coa4 * SQR(BOA_ij - 1.5)) * - exp(-p_coa4 * SQR(BOA_ik - 1.5)); + p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1; + exp_coa2 = exp(p_coa2 * Delta_val); + e_coa = p_coa1 / (1. + exp_coa2) * + exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) * + exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) * + exp(-p_coa4 * SQR(BOA_ij - 1.5)) * + exp(-p_coa4 * SQR(BOA_ik - 1.5)); - CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; - CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa; - CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); - CEcoa4 = -2 * p_coa3 * (d_total_bo[j]-BOA_ij) * e_coa; - CEcoa5 = -2 * p_coa3 * (d_total_bo[k]-BOA_ik) * e_coa; + CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; + CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa; + CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); + CEcoa4 = -2 * p_coa3 * (d_total_bo[j]-BOA_ij) * e_coa; + CEcoa5 = -2 * p_coa3 * (d_total_bo[k]-BOA_ik) * e_coa; - if (eflag) ev.ereax[5] += e_coa; + if (eflag) ev.ereax[5] += e_coa; - // Forces + // Forces - a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3); - CdDelta_j += CEcoa4; - a_CdDelta[k] += CEcoa5; + CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3); + CdDelta_j += CEcoa4; + a_CdDelta[k] += CEcoa5; - for (int ll = j_start; ll < j_end; ll++) { - int l = d_bo_list[ll]; - l &= NEIGHMASK; - const int l_index = ll - j_start; + for (int ll = j_start; ll < j_end; ll++) { + int l = d_bo_list[ll]; + l &= NEIGHMASK; + const int l_index = ll - j_start; - temp_bo_jt = d_BO(i,l_index); - temp = temp_bo_jt * temp_bo_jt * temp_bo_jt; - pBOjt7 = temp * temp * temp_bo_jt; + temp_bo_jt = d_BO(i,l_index); + temp = temp_bo_jt * temp_bo_jt * temp_bo_jt; + pBOjt7 = temp * temp * temp_bo_jt; - a_Cdbo(i,l_index) += (CEval6 * pBOjt7); - a_Cdbopi(i,l_index) += CEval5; - a_Cdbopi2(i,l_index) += CEval5; - } + a_Cdbo(i,l_index) += (CEval6 * pBOjt7); + a_Cdbopi(i,l_index) += CEval5; + a_Cdbopi2(i,l_index) += CEval5; + } - for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d]; - for (int d = 0; d < 3; d++) fj_tmp[d] = CEval8 * dcos_theta_dj[d]; - for (int d = 0; d < 3; d++) fk_tmp[d] = CEval8 * dcos_theta_dk[d]; - for (int d = 0; d < 3; d++) fitmp[d] -= fi_tmp[d]; - for (int d = 0; d < 3; d++) fjtmp[d] -= fj_tmp[d]; - for (int d = 0; d < 3; d++) a_f(k,d) -= fk_tmp[d]; + for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d]; + for (int d = 0; d < 3; d++) fj_tmp[d] = CEval8 * dcos_theta_dj[d]; + for (int d = 0; d < 3; d++) fk_tmp[d] = CEval8 * dcos_theta_dk[d]; + for (int d = 0; d < 3; d++) fitmp[d] -= fi_tmp[d]; + for (int d = 0; d < 3; d++) fjtmp[d] -= fj_tmp[d]; + for (int d = 0; d < 3; d++) a_f(k,d) -= fk_tmp[d]; - // energy/virial tally - if (EVFLAG) { - eng_tmp = e_ang + e_pen + e_coa; - //if (eflag_atom) this->template ev_tally(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0); - for (int d = 0; d < 3; d++) delki[d] = -1.0 * delik[d]; - for (int d = 0; d < 3; d++) delji[d] = -1.0 * delij[d]; - if (eflag_atom) this->template e_tally(ev,i,j,eng_tmp); - if (vflag_either) this->template v_tally3(ev,i,j,k,fj_tmp,fk_tmp,delji,delki); - } + // energy/virial tally + if (EVFLAG) { + eng_tmp = e_ang + e_pen + e_coa; + //if (eflag_atom) this->template ev_tally(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0); + for (int d = 0; d < 3; d++) delki[d] = -1.0 * delik[d]; + for (int d = 0; d < 3; d++) delji[d] = -1.0 * delij[d]; + if (eflag_atom) this->template e_tally(ev,i,j,eng_tmp); + if (vflag_either) this->template v_tally3(ev,i,j,k,fj_tmp,fk_tmp,delji,delki); + } - a_CdDelta[j] += CdDelta_j; - for (int d = 0; d < 3; d++) a_f(j,d) += fjtmp[d]; + a_CdDelta[j] += CdDelta_j; + for (int d = 0; d < 3; d++) a_f(j,d) += fjtmp[d]; a_CdDelta[i] += CdDelta_i; for (int d = 0; d < 3; d++) a_f(i,d) += fitmp[d]; } @@ -3019,285 +3019,281 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces const X_FLOAT ztmp = x(i,2); Delta_i = d_Delta_boc[i]; - const int jtype = type(j); - - bo_ij = d_BO(i,j_index); - - delij[0] = x(j,0) - xtmp; - delij[1] = x(j,1) - ytmp; - delij[2] = x(j,2) - ztmp; - const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; - const F_FLOAT rij = sqrt(rsqij); - - BOA_ij = bo_ij - thb_cut; - Delta_j = d_Delta_boc[j]; - exp_tor2_ij = exp(-p_tor2 * BOA_ij); - exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij - 1.5)); - exp_tor3_DiDj = exp(-p_tor3 * (Delta_i + Delta_j)); - exp_tor4_DiDj = exp(p_tor4 * (Delta_i + Delta_j)); - exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DiDj + exp_tor4_DiDj); - f11_DiDj = (2.0 + exp_tor3_DiDj) * exp_tor34_inv; - - const int ktype = type(k); - - bo_ik = d_BO(i,k_index); - - BOA_ik = bo_ik - thb_cut; - for (int d = 0; d < 3; d ++) delik[d] = x(k,d) - x(i,d); - const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2]; - const F_FLOAT rik = sqrt(rsqik); - - cos_ijk = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik); - if (cos_ijk > 1.0) cos_ijk = 1.0; - if (cos_ijk < -1.0) cos_ijk = -1.0; - theta_ijk = acos(cos_ijk); - - // dcos_ijk - const F_FLOAT inv_dists = 1.0 / (rij * rik); - const F_FLOAT cos_ijk_tmp = cos_ijk / ((rij*rik)*(rij*rik)); - - for (int d = 0; d < 3; d++) { - dcos_ijk_di[d] = -(delik[d] + delij[d]) * inv_dists + cos_ijk_tmp * (rsqik * delij[d] + rsqij * delik[d]); - dcos_ijk_dj[d] = delik[d] * inv_dists - cos_ijk_tmp * rsqik * delij[d]; - dcos_ijk_dk[d] = delij[d] * inv_dists - cos_ijk_tmp * rsqij * delik[d]; - } - - sin_ijk = sin(theta_ijk); - if (sin_ijk >= 0 && sin_ijk <= 1e-10) - tan_ijk_i = cos_ijk / 1e-10; - else if (sin_ijk <= 0 && sin_ijk >= -1e-10) - tan_ijk_i = -cos_ijk / 1e-10; - else tan_ijk_i = cos_ijk / sin_ijk; - - exp_tor2_ik = exp(-p_tor2 * BOA_ik); - exp_cot2_ik = exp(-p_cot2 * SQR(BOA_ik -1.5)); - - const int ltype = type(l); - - bo_jl = d_BO(j,l_index); - - for (int d = 0; d < 3; d ++) deljl[d] = x(l,d) - x(j,d); - const F_FLOAT rsqjl = deljl[0]*deljl[0] + deljl[1]*deljl[1] + deljl[2]*deljl[2]; - const F_FLOAT rjl = sqrt(rsqjl); - BOA_jl = bo_jl - thb_cut; - - cos_jil = -(delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2])/(rij*rjl); - if (cos_jil > 1.0) cos_jil = 1.0; - if (cos_jil < -1.0) cos_jil = -1.0; - theta_jil = acos(cos_jil); - - // dcos_jil - const F_FLOAT inv_distjl = 1.0 / (rij * rjl); - const F_FLOAT cos_jil_tmp = cos_jil / ((rij*rjl)*(rij*rjl)); - - for (int d = 0; d < 3; d++) { - dcos_jil_di[d] = deljl[d] * inv_distjl - cos_jil_tmp * rsqjl * -delij[d]; - dcos_jil_dj[d] = (-deljl[d] + delij[d]) * inv_distjl - cos_jil_tmp * (rsqjl * delij[d] + rsqij * -deljl[d]); - dcos_jil_dk[d] = -delij[d] * inv_distjl - cos_jil_tmp * rsqij * deljl[d]; - } - - sin_jil = sin(theta_jil); - if (sin_jil >= 0 && sin_jil <= 1e-10) - tan_jil_i = cos_jil / 1e-10; - else if (sin_jil <= 0 && sin_jil >= -1e-10) - tan_jil_i = -cos_jil / 1e-10; - else tan_jil_i = cos_jil / sin_jil; - - for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d); - const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2]; - const F_FLOAT rlk = sqrt(rsqlk); + const int jtype = type(j); + + bo_ij = d_BO(i,j_index); + + delij[0] = x(j,0) - xtmp; + delij[1] = x(j,1) - ytmp; + delij[2] = x(j,2) - ztmp; + const F_FLOAT rsqij = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; + const F_FLOAT rij = sqrt(rsqij); + + BOA_ij = bo_ij - thb_cut; + Delta_j = d_Delta_boc[j]; + exp_tor2_ij = exp(-p_tor2 * BOA_ij); + exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij - 1.5)); + exp_tor3_DiDj = exp(-p_tor3 * (Delta_i + Delta_j)); + exp_tor4_DiDj = exp(p_tor4 * (Delta_i + Delta_j)); + exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DiDj + exp_tor4_DiDj); + f11_DiDj = (2.0 + exp_tor3_DiDj) * exp_tor34_inv; + + const int ktype = type(k); + + bo_ik = d_BO(i,k_index); + + BOA_ik = bo_ik - thb_cut; + for (int d = 0; d < 3; d ++) delik[d] = x(k,d) - x(i,d); + const F_FLOAT rsqik = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2]; + const F_FLOAT rik = sqrt(rsqik); + + cos_ijk = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik); + if (cos_ijk > 1.0) cos_ijk = 1.0; + if (cos_ijk < -1.0) cos_ijk = -1.0; + theta_ijk = acos(cos_ijk); + + // dcos_ijk + const F_FLOAT inv_dists = 1.0 / (rij * rik); + const F_FLOAT cos_ijk_tmp = cos_ijk / ((rij*rik)*(rij*rik)); + + for (int d = 0; d < 3; d++) { + dcos_ijk_di[d] = -(delik[d] + delij[d]) * inv_dists + cos_ijk_tmp * (rsqik * delij[d] + rsqij * delik[d]); + dcos_ijk_dj[d] = delik[d] * inv_dists - cos_ijk_tmp * rsqik * delij[d]; + dcos_ijk_dk[d] = delij[d] * inv_dists - cos_ijk_tmp * rsqij * delik[d]; + } + + sin_ijk = sin(theta_ijk); + if (sin_ijk >= 0 && sin_ijk <= 1e-10) + tan_ijk_i = cos_ijk / 1e-10; + else if (sin_ijk <= 0 && sin_ijk >= -1e-10) + tan_ijk_i = -cos_ijk / 1e-10; + else tan_ijk_i = cos_ijk / sin_ijk; + + exp_tor2_ik = exp(-p_tor2 * BOA_ik); + exp_cot2_ik = exp(-p_cot2 * SQR(BOA_ik -1.5)); + + const int ltype = type(l); + + bo_jl = d_BO(j,l_index); + + for (int d = 0; d < 3; d ++) deljl[d] = x(l,d) - x(j,d); + const F_FLOAT rsqjl = deljl[0]*deljl[0] + deljl[1]*deljl[1] + deljl[2]*deljl[2]; + const F_FLOAT rjl = sqrt(rsqjl); + BOA_jl = bo_jl - thb_cut; + + cos_jil = -(delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2])/(rij*rjl); + if (cos_jil > 1.0) cos_jil = 1.0; + if (cos_jil < -1.0) cos_jil = -1.0; + theta_jil = acos(cos_jil); + + // dcos_jil + const F_FLOAT inv_distjl = 1.0 / (rij * rjl); + const F_FLOAT cos_jil_tmp = cos_jil / ((rij*rjl)*(rij*rjl)); + + for (int d = 0; d < 3; d++) { + dcos_jil_di[d] = deljl[d] * inv_distjl - cos_jil_tmp * rsqjl * -delij[d]; + dcos_jil_dj[d] = (-deljl[d] + delij[d]) * inv_distjl - cos_jil_tmp * (rsqjl * delij[d] + rsqij * -deljl[d]); + dcos_jil_dk[d] = -delij[d] * inv_distjl - cos_jil_tmp * rsqij * deljl[d]; + } + + sin_jil = sin(theta_jil); + if (sin_jil >= 0 && sin_jil <= 1e-10) + tan_jil_i = cos_jil / 1e-10; + else if (sin_jil <= 0 && sin_jil >= -1e-10) + tan_jil_i = -cos_jil / 1e-10; + else tan_jil_i = cos_jil / sin_jil; + + for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d); + const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2]; + const F_FLOAT rlk = sqrt(rsqlk); + + F_FLOAT sin_ijk_rnd = sin_ijk; + F_FLOAT sin_jil_rnd = sin_jil; - F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega; - F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe; - F_FLOAT arg, poem, tel; - F_FLOAT cross_ij_jl[3]; + if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10; + else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10; + if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10; + else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10; - // omega + F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega; + F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe; + F_FLOAT arg, poem, tel; + F_FLOAT cross_ij_jl[3]; - F_FLOAT dot_ij_jk = -(delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2]); - F_FLOAT dot_ij_lj = delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2]; - F_FLOAT dot_ik_jl = delik[0]*deljl[0]+delik[1]*deljl[1]+delik[2]*deljl[2]; - unnorm_cos_omega = dot_ij_jk * dot_ij_lj + rsqij * dot_ik_jl; + // omega - cross_ij_jl[0] = delij[1]*deljl[2] - delij[2]*deljl[1]; - cross_ij_jl[1] = delij[2]*deljl[0] - delij[0]*deljl[2]; - cross_ij_jl[2] = delij[0]*deljl[1] - delij[1]*deljl[0]; + F_FLOAT dot_ij_jk = -(delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2]); + F_FLOAT dot_ij_lj = delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2]; + F_FLOAT dot_ik_jl = delik[0]*deljl[0]+delik[1]*deljl[1]+delik[2]*deljl[2]; + unnorm_cos_omega = dot_ij_jk * dot_ij_lj + rsqij * dot_ik_jl; - unnorm_sin_omega = -rij*(delik[0]*cross_ij_jl[0]+delik[1]*cross_ij_jl[1]+delik[2]*cross_ij_jl[2]); - omega = atan2(unnorm_sin_omega, unnorm_cos_omega); + cross_ij_jl[0] = delij[1]*deljl[2] - delij[2]*deljl[1]; + cross_ij_jl[1] = delij[2]*deljl[0] - delij[0]*deljl[2]; + cross_ij_jl[2] = delij[0]*deljl[1] - delij[1]*deljl[0]; - htra = rik + cos_ijk * (rjl * cos_jil - rij); - htrb = rij - rik * cos_ijk - rjl * cos_jil; - htrc = rjl + cos_jil * (rik * cos_ijk - rij); - hthd = rik * sin_ijk * (rij - rjl * cos_jil); - hthe = rjl * sin_jil * (rij - rik * cos_ijk); - hnra = rjl * sin_ijk * sin_jil; - hnrc = rik * sin_ijk * sin_jil; - hnhd = rik * rjl * cos_ijk * sin_jil; - hnhe = rik * rjl * sin_ijk * cos_jil; + unnorm_sin_omega = -rij*(delik[0]*cross_ij_jl[0]+delik[1]*cross_ij_jl[1]+delik[2]*cross_ij_jl[2]); + omega = atan2(unnorm_sin_omega, unnorm_cos_omega); - poem = 2.0 * rik * rjl * sin_ijk * sin_jil; - if (poem < 1e-20) poem = 1e-20; + htra = rik + cos_ijk * (rjl * cos_jil - rij); + htrb = rij - rik * cos_ijk - rjl * cos_jil; + htrc = rjl + cos_jil * (rik * cos_ijk - rij); + hthd = rik * sin_ijk_rnd * (rij - rjl * cos_jil); + hthe = rjl * sin_jil_rnd * (rij - rik * cos_ijk); + hnra = rjl * sin_ijk_rnd * sin_jil_rnd; + hnrc = rik * sin_ijk_rnd * sin_jil_rnd; + hnhd = rik * rjl * cos_ijk * sin_jil_rnd; + hnhe = rik * rjl * sin_ijk_rnd * cos_jil; - tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) - - 2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil); + tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) - + 2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil); - F_FLOAT inv_poem = 1.0 / poem; + poem = 2.0 * rik * rjl * sin_ijk_rnd * sin_jil_rnd; + F_FLOAT inv_poem = 1.0 / poem; - arg = tel * inv_poem; - if (arg > 1.0) arg = 1.0; - if (arg < -1.0) arg = -1.0; + arg = tel * inv_poem; + if (arg > 1.0) arg = 1.0; + if (arg < -1.0) arg = -1.0; - F_FLOAT sin_ijk_rnd = sin_ijk; - F_FLOAT sin_jil_rnd = sin_jil; + cos_omega = cos(omega); + cos2omega = cos(2. * omega); + cos3omega = cos(3. * omega); + + // torsion energy - if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10; - else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10; - if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10; - else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10; - - cos_omega = cos(omega); - cos2omega = cos(2. * omega); - cos3omega = cos(3. * omega); - - // torsion energy - - p_tor1 = paramsfbp(ktype,itype,jtype,ltype).p_tor1; - p_cot1 = paramsfbp(ktype,itype,jtype,ltype).p_cot1; - V1 = paramsfbp(ktype,itype,jtype,ltype).V1; - V2 = paramsfbp(ktype,itype,jtype,ltype).V2; - V3 = paramsfbp(ktype,itype,jtype,ltype).V3; - - exp_tor1 = exp(p_tor1 * SQR(2.0 - d_BO_pi(i,j_index) - f11_DiDj)); - exp_tor2_jl = exp(-p_tor2 * BOA_jl); - exp_cot2_jl = exp(-p_cot2 * SQR(BOA_jl - 1.5)); - fn10 = (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl); - - CV = 0.5 * (V1 * (1.0 + cos_omega) + V2 * exp_tor1 * (1.0 - cos2omega) + V3 * (1.0 + cos3omega)); - - e_tor = fn10 * sin_ijk * sin_jil * CV; - if (eflag) ev.ereax[6] += e_tor; - - dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) * - (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv; - - CEtors1 = sin_ijk * sin_jil * CV; - - CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) * - (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil; - CEtors3 = CEtors2 * dfn11; - - CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl); - CEtors5 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * exp_tor2_ij * (1.0 - exp_tor2_jl); - CEtors6 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * exp_tor2_jl; - - cmn = -fn10 * CV; - CEtors7 = cmn * sin_jil * tan_ijk_i; - CEtors8 = cmn * sin_ijk * tan_jil_i; - - CEtors9 = fn10 * sin_ijk * sin_jil * - (0.5 * V1 - 2.0 * V2 * exp_tor1 * cos_omega + 1.5 * V3 * (cos2omega + 2.0 * SQR(cos_omega))); - - // 4-body conjugation energy - - fn12 = exp_cot2_ik * exp_cot2_ij * exp_cot2_jl; - e_con = p_cot1 * fn12 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil); - if (eflag) ev.ereax[7] += e_con; - - Cconj = -2.0 * fn12 * p_cot1 * p_cot2 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil); - - CEconj1 = Cconj * (BOA_ik - 1.5e0); - CEconj2 = Cconj * (BOA_ij - 1.5e0); - CEconj3 = Cconj * (BOA_jl - 1.5e0); - - CEconj4 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_jil * tan_ijk_i; - CEconj5 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_ijk * tan_jil_i; - CEconj6 = 2.0 * p_cot1 * fn12 * cos_omega * sin_ijk * sin_jil; - - // forces - - // contribution to bond order - - a_Cdbopi(i,j_index) += CEtors2; - - a_CdDelta[j] += CEtors3; - a_CdDelta[i] += CEtors3; - - a_Cdbo(i,k_index) += CEtors4 + CEconj1; - a_Cdbo(i,j_index) += CEtors5 + CEconj2; - a_Cdbo(j,l_index) += CEtors6 + CEconj3; // trouble - - const F_FLOAT coeff74 = CEtors7 + CEconj4; - const F_FLOAT coeff85 = CEtors8 + CEconj5; - const F_FLOAT coeff96 = CEtors9 + CEconj6; - - const F_FLOAT inv_rij = 1.0 / rij; - const F_FLOAT inv_rik = 1.0 / rik; - const F_FLOAT inv_rjl = 1.0 / rjl; - const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd; - const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd; - - #pragma unroll - for (int d = 0; d < 3; d++) { - // dcos_omega_di - F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d]; - dcos_omega_dk += (hthd-arg*hnhd) * inv_sin_ijk_rnd * -dcos_ijk_dk[d]; - dcos_omega_dk *= 2.0 * inv_poem; - - // dcos_omega_dj - F_FLOAT dcos_omega_di = -((htra-arg*hnra) * inv_rik) * delik[d] - htrb * inv_rij * delij[d]; - dcos_omega_di += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_di[d]; - dcos_omega_di += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_di[d]; - dcos_omega_di *= 2.0 * inv_poem; - - // dcos_omega_dk - F_FLOAT dcos_omega_dj = -((htrc-arg*hnrc) * inv_rjl) * deljl[d] + htrb * inv_rij * delij[d]; - dcos_omega_dj += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_dj[d]; - dcos_omega_dj += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_dj[d]; - dcos_omega_dj *= 2.0 * inv_poem; - - // dcos_omega_dl - F_FLOAT dcos_omega_dl = ((htrc-arg*hnrc) * inv_rjl) * deljl[d] + dellk[d]; - dcos_omega_dl += (hthe-arg*hnhe) * inv_sin_jil_rnd * -dcos_jil_dk[d]; - dcos_omega_dl *= 2.0 * inv_poem; - - // dcos_theta_ijk - fi_tmp[d] = (coeff74) * dcos_ijk_di[d]; - fj_tmp[d] = (coeff74) * dcos_ijk_dj[d]; - fk_tmp[d] = (coeff74) * dcos_ijk_dk[d]; - - // dcos_theta_jil - fi_tmp[d] += (coeff85) * dcos_jil_di[d]; - fj_tmp[d] += (coeff85) * dcos_jil_dj[d]; - F_FLOAT fl_tmp = (coeff85) * dcos_jil_dk[d]; - - // dcos_omega - fi_tmp[d] += (coeff96) * dcos_omega_di; - fj_tmp[d] += (coeff96) * dcos_omega_dj; - fk_tmp[d] += (coeff96) * dcos_omega_dk; - fl_tmp += (coeff96) * dcos_omega_dl; - - // total forces - a_f(i,d) -= fi_tmp[d]; - a_f(j,d) -= fj_tmp[d]; - a_f(k,d) -= fk_tmp[d]; - a_f(l,d) -= fl_tmp; - } - - // per-atom energy/virial tally - - if (EVFLAG) { - eng_tmp = e_tor + e_con; - //if (eflag_atom) this->template ev_tally(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0); - if (eflag_atom) this->template e_tally(ev,i,j,eng_tmp); - if (vflag_either) { - for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d); - for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d); - this->template v_tally4(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl); - } - } + p_tor1 = paramsfbp(ktype,itype,jtype,ltype).p_tor1; + p_cot1 = paramsfbp(ktype,itype,jtype,ltype).p_cot1; + V1 = paramsfbp(ktype,itype,jtype,ltype).V1; + V2 = paramsfbp(ktype,itype,jtype,ltype).V2; + V3 = paramsfbp(ktype,itype,jtype,ltype).V3; + exp_tor1 = exp(p_tor1 * SQR(2.0 - d_BO_pi(i,j_index) - f11_DiDj)); + exp_tor2_jl = exp(-p_tor2 * BOA_jl); + exp_cot2_jl = exp(-p_cot2 * SQR(BOA_jl - 1.5)); + fn10 = (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl); + CV = 0.5 * (V1 * (1.0 + cos_omega) + V2 * exp_tor1 * (1.0 - cos2omega) + V3 * (1.0 + cos3omega)); + + e_tor = fn10 * sin_ijk * sin_jil * CV; + if (eflag) ev.ereax[6] += e_tor; + + dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) * + (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv; + + CEtors1 = sin_ijk * sin_jil * CV; + + CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) * + (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil; + CEtors3 = CEtors2 * dfn11; + + CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl); + CEtors5 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * exp_tor2_ij * (1.0 - exp_tor2_jl); + CEtors6 = CEtors1 * p_tor2 * (1.0 - exp_tor2_ik) * (1.0 - exp_tor2_ij) * exp_tor2_jl; + + cmn = -fn10 * CV; + CEtors7 = cmn * sin_jil * tan_ijk_i; + CEtors8 = cmn * sin_ijk * tan_jil_i; + + CEtors9 = fn10 * sin_ijk * sin_jil * + (0.5 * V1 - 2.0 * V2 * exp_tor1 * cos_omega + 1.5 * V3 * (cos2omega + 2.0 * SQR(cos_omega))); + + // 4-body conjugation energy + + fn12 = exp_cot2_ik * exp_cot2_ij * exp_cot2_jl; + e_con = p_cot1 * fn12 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil); + if (eflag) ev.ereax[7] += e_con; + + Cconj = -2.0 * fn12 * p_cot1 * p_cot2 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil); + + CEconj1 = Cconj * (BOA_ik - 1.5e0); + CEconj2 = Cconj * (BOA_ij - 1.5e0); + CEconj3 = Cconj * (BOA_jl - 1.5e0); + + CEconj4 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_jil * tan_ijk_i; + CEconj5 = -p_cot1 * fn12 * (SQR(cos_omega) - 1.0) * sin_ijk * tan_jil_i; + CEconj6 = 2.0 * p_cot1 * fn12 * cos_omega * sin_ijk * sin_jil; + + // forces + + // contribution to bond order + + a_Cdbopi(i,j_index) += CEtors2; + + a_CdDelta[j] += CEtors3; + a_CdDelta[i] += CEtors3; + + a_Cdbo(i,k_index) += CEtors4 + CEconj1; + a_Cdbo(i,j_index) += CEtors5 + CEconj2; + a_Cdbo(j,l_index) += CEtors6 + CEconj3; + + const F_FLOAT coeff74 = CEtors7 + CEconj4; + const F_FLOAT coeff85 = CEtors8 + CEconj5; + const F_FLOAT coeff96 = CEtors9 + CEconj6; + + const F_FLOAT inv_rij = 1.0 / rij; + const F_FLOAT inv_rik = 1.0 / rik; + const F_FLOAT inv_rjl = 1.0 / rjl; + const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd; + const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd; + + #pragma unroll + for (int d = 0; d < 3; d++) { + // dcos_omega_di + F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d]; + dcos_omega_dk += (hthd-arg*hnhd) * inv_sin_ijk_rnd * -dcos_ijk_dk[d]; + dcos_omega_dk *= 2.0 * inv_poem; + + // dcos_omega_dj + F_FLOAT dcos_omega_di = -((htra-arg*hnra) * inv_rik) * delik[d] - htrb * inv_rij * delij[d]; + dcos_omega_di += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_di[d]; + dcos_omega_di += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_di[d]; + dcos_omega_di *= 2.0 * inv_poem; + + // dcos_omega_dk + F_FLOAT dcos_omega_dj = -((htrc-arg*hnrc) * inv_rjl) * deljl[d] + htrb * inv_rij * delij[d]; + dcos_omega_dj += -(hthd-arg*hnhd) * inv_sin_ijk_rnd * dcos_ijk_dj[d]; + dcos_omega_dj += -(hthe-arg*hnhe) * inv_sin_jil_rnd * dcos_jil_dj[d]; + dcos_omega_dj *= 2.0 * inv_poem; + + // dcos_omega_dl + F_FLOAT dcos_omega_dl = ((htrc-arg*hnrc) * inv_rjl) * deljl[d] + dellk[d]; + dcos_omega_dl += (hthe-arg*hnhe) * inv_sin_jil_rnd * -dcos_jil_dk[d]; + dcos_omega_dl *= 2.0 * inv_poem; + + // dcos_theta_ijk + fi_tmp[d] = (coeff74) * dcos_ijk_di[d]; + fj_tmp[d] = (coeff74) * dcos_ijk_dj[d]; + fk_tmp[d] = (coeff74) * dcos_ijk_dk[d]; + + // dcos_theta_jil + fi_tmp[d] += (coeff85) * dcos_jil_di[d]; + fj_tmp[d] += (coeff85) * dcos_jil_dj[d]; + F_FLOAT fl_tmp = (coeff85) * dcos_jil_dk[d]; + + // dcos_omega + fi_tmp[d] += (coeff96) * dcos_omega_di; + fj_tmp[d] += (coeff96) * dcos_omega_dj; + fk_tmp[d] += (coeff96) * dcos_omega_dk; + fl_tmp += (coeff96) * dcos_omega_dl; + + // total forces + a_f(i,d) -= fi_tmp[d]; + a_f(j,d) -= fj_tmp[d]; + a_f(k,d) -= fk_tmp[d]; + a_f(l,d) -= fl_tmp; + } + + // per-atom energy/virial tally + + if (EVFLAG) { + eng_tmp = e_tor + e_con; + //if (eflag_atom) this->template ev_tally(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0); + if (eflag_atom) this->template e_tally(ev,i,j,eng_tmp); + if (vflag_either) { + for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d); + for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d); + this->template v_tally4(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl); + } + } } template diff --git a/src/REAXFF/reaxff_defs.h b/src/REAXFF/reaxff_defs.h index 45fa182728..0650c518fe 100644 --- a/src/REAXFF/reaxff_defs.h +++ b/src/REAXFF/reaxff_defs.h @@ -56,6 +56,8 @@ #define REAX_MAX_3BODY_PARAM 5 #define REAX_MAX_4BODY_PARAM 5 +#define MIN_SINE 1e-10 + namespace ReaxFF { /******************* ENUMERATORS *************************/ enum { BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N }; diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp index 329f7b8a7a..2b94bf50ae 100644 --- a/src/REAXFF/reaxff_torsion_angles.cpp +++ b/src/REAXFF/reaxff_torsion_angles.cpp @@ -31,8 +31,6 @@ #include -#define MIN_SINE 1e-10 - namespace ReaxFF { double Calculate_Omega(rvec dvec_ij, double r_ij, rvec dvec_jk, double r_jk, rvec dvec_kl, double r_kl, rvec dvec_li, double r_li, @@ -52,6 +50,11 @@ namespace ReaxFF { sin_jkl = sin(p_jkl->theta); cos_jkl = cos(p_jkl->theta); + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE; + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE; + else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE; + /* omega */ unnorm_cos_omega = -rvec_Dot(dvec_ij, dvec_jk) * rvec_Dot(dvec_jk, dvec_kl) + SQR(r_jk) * rvec_Dot(dvec_ij, dvec_kl); @@ -71,22 +74,16 @@ namespace ReaxFF { hnhd = r_ij * r_kl * cos_ijk * sin_jkl; hnhe = r_ij * r_kl * sin_ijk * cos_jkl; - poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl; - if (poem < 1e-20) poem = 1e-20; - tel = SQR(r_ij) + SQR(r_jk) + SQR(r_kl) - SQR(r_li) - 2.0 * (r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl + r_jk * r_kl * cos_jkl); + poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl; + arg = tel / poem; if (arg > 1.0) arg = 1.0; if (arg < -1.0) arg = -1.0; - if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE; - else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE; - if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE; - else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE; - // dcos_omega_di rvec_ScaledSum(dcos_omega_di, (htra-arg*hnra)/r_ij, dvec_ij, -1., dvec_li); rvec_ScaledAdd(dcos_omega_di,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dk); From 234b9f180a5ff02f1c23b5b528e5c4229fde714d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 31 May 2022 14:46:57 -0400 Subject: [PATCH 033/159] use clang-tidy and clang-format to update/modernize/simplify code --- src/COLVARS/colvarproxy_lammps.cpp | 8 +-- src/COLVARS/fix_colvars.cpp | 7 +-- src/COLVARS/ndx_group.cpp | 2 +- src/ELECTRODE/ewald_electrode.cpp | 2 +- src/ELECTRODE/pppm_electrode.cpp | 3 +- unittest/c-library/test_library_commands.cpp | 2 +- unittest/force-styles/test_angle_style.cpp | 39 ++++++++------- unittest/force-styles/test_bond_style.cpp | 38 +++++++------- unittest/force-styles/test_config_reader.cpp | 2 +- unittest/force-styles/test_dihedral_style.cpp | 27 +++++----- unittest/force-styles/test_fix_timestep.cpp | 49 ++++++++++++------- unittest/force-styles/test_improper_style.cpp | 27 +++++----- unittest/force-styles/test_pair_style.cpp | 15 +++--- unittest/formats/test_dump_atom.cpp | 15 +++--- unittest/formats/test_dump_cfg.cpp | 4 +- unittest/formats/test_dump_custom.cpp | 18 +++---- unittest/formats/test_dump_local.cpp | 4 +- unittest/formats/test_file_operations.cpp | 10 ++-- unittest/python/test_python_package.cpp | 6 +-- 19 files changed, 146 insertions(+), 132 deletions(-) diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index 0989460a75..eb03c14de7 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -117,7 +117,7 @@ void colvarproxy_lammps::init(const char *conf_file) if (_lmp->update->ntimestep != 0) { cvm::log("Setting initial step number from LAMMPS: "+ cvm::to_str(_lmp->update->ntimestep)+"\n"); - colvars->it = colvars->it_restart = + colvarmodule::it = colvarmodule::it_restart = static_cast(_lmp->update->ntimestep); } @@ -174,7 +174,7 @@ double colvarproxy_lammps::compute() } else { // Use the time step number from LAMMPS Update object if (_lmp->update->ntimestep - previous_step == 1) { - colvars->it++; + colvarmodule::it++; b_simulation_continuing = false; } else { // Cases covered by this condition: @@ -209,7 +209,7 @@ double colvarproxy_lammps::compute() if (cvm::debug()) { cvm::log(std::string(cvm::line_marker)+ - "colvarproxy_lammps, step no. "+cvm::to_str(colvars->it)+"\n"+ + "colvarproxy_lammps, step no. "+cvm::to_str(colvarmodule::it)+"\n"+ "Updating internal data.\n"); } @@ -269,7 +269,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, double ytmp = pos2.y - pos1.y; double ztmp = pos2.z - pos1.z; _lmp->domain->minimum_image(xtmp,ytmp,ztmp); - return cvm::rvector(xtmp, ytmp, ztmp); + return {xtmp, ytmp, ztmp}; } diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 02bf8d4347..a46e6318d0 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -135,8 +135,6 @@ static void rebuild_table_int(inthash_t *tptr) { /* free memory used by old table */ free(old_bucket); - - return; } /* @@ -166,8 +164,6 @@ void inthash_init(inthash_t *tptr, int buckets) { /* allocate memory for table */ tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *)); - - return; } /* @@ -847,7 +843,6 @@ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/) { /* only process colvar forces on the outmost RESPA level. */ if (ilevel == nlevels_respa-1) post_force(vflag); - return; } /* ---------------------------------------------------------------------- */ @@ -939,7 +934,7 @@ void FixColvars::end_of_step() void FixColvars::write_restart(FILE *fp) { if (me == 0) { - std::string rest_text(""); + std::string rest_text; proxy->serialize_status(rest_text); // TODO call write_output_files() const char *cvm_state = rest_text.c_str(); diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp index 9560c41c6a..34b3bd7dae 100644 --- a/src/COLVARS/ndx_group.cpp +++ b/src/COLVARS/ndx_group.cpp @@ -76,7 +76,7 @@ void Ndx2Group::command(int narg, char **arg) int len; bigint num; FILE *fp; - std::string name = "", next; + std::string name, next; if (narg < 1) error->all(FLERR,"Illegal ndx2group command"); if (atom->tag_enable == 0) diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index d84ef317ff..4e47d955ef 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -40,7 +40,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -EwaldElectrode::EwaldElectrode(LAMMPS *lmp) : Ewald(lmp), ElectrodeKSpace() +EwaldElectrode::EwaldElectrode(LAMMPS *lmp) : Ewald(lmp) { eikr_step = -1; } diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 9733c47b14..91d6acc2d5 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -65,8 +65,7 @@ enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; /* ---------------------------------------------------------------------- */ PPPMElectrode::PPPMElectrode(LAMMPS *lmp) : - PPPM(lmp), ElectrodeKSpace(), electrolyte_density_brick(nullptr), - electrolyte_density_fft(nullptr) + PPPM(lmp), electrolyte_density_brick(nullptr), electrolyte_density_fft(nullptr) { group_group_enable = 0; electrolyte_density_brick = nullptr; diff --git a/unittest/c-library/test_library_commands.cpp b/unittest/c-library/test_library_commands.cpp index f1cc51d8d9..d4e326cd36 100644 --- a/unittest/c-library/test_library_commands.cpp +++ b/unittest/c-library/test_library_commands.cpp @@ -104,7 +104,7 @@ TEST_F(LibraryCommands, from_list) TEST_F(LibraryCommands, from_string) { - std::string cmds(""); + std::string cmds; for (auto &inp : demo_input) { cmds += inp; diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index a617ec1783..82a4731492 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -32,8 +32,8 @@ #include "input.h" #include "lammps.h" #include "modify.h" -#include "universe.h" #include "platform.h" +#include "universe.h" #include #include @@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("fix 1 all nve"); @@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); @@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->angle->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); + stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); block.clear(); @@ -297,10 +297,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("run_forces", block); cleanup_lammps(lmp, config); - return; } - TEST(AngleStyle, plain) { if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); @@ -335,7 +333,7 @@ TEST(AngleStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto angle = lmp->force->angle; + auto angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); @@ -365,10 +363,11 @@ TEST(AngleStyle, plain) // skip over these tests if newton bond is forced to be on if (lmp->force->newton_bond == 0) { - angle = lmp->force->angle; + angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 2*epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 2 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); @@ -393,7 +392,7 @@ TEST(AngleStyle, plain) restart_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - angle = lmp->force->angle; + angle = lmp->force->angle; EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); @@ -405,7 +404,7 @@ TEST(AngleStyle, plain) data_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - angle = lmp->force->angle; + angle = lmp->force->angle; EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); @@ -455,7 +454,7 @@ TEST(AngleStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto angle = lmp->force->angle; + auto angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, 10 * epsilon); @@ -488,10 +487,11 @@ TEST(AngleStyle, omp) // skip over these tests if newton bond is forced to be on if (lmp->force->newton_bond == 0) { - angle = lmp->force->angle; + angle = lmp->force->angle; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); @@ -502,7 +502,8 @@ TEST(AngleStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, + 10 * epsilon); stats.reset(); id = lmp->modify->find_compute("sum"); @@ -556,7 +557,7 @@ TEST(AngleStyle, single) // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; // now start over diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index a851f4341f..d0d8f26b6e 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -32,8 +32,8 @@ #include "input.h" #include "lammps.h" #include "modify.h" -#include "universe.h" #include "platform.h" +#include "universe.h" #include #include @@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("fix 1 all nve"); @@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); @@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->bond->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); + stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); block.clear(); @@ -297,7 +297,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("run_forces", block); cleanup_lammps(lmp, config); - return; } TEST(BondStyle, plain) @@ -334,7 +333,7 @@ TEST(BondStyle, plain) double epsilon = test_config.epsilon; ErrorStats stats; - auto bond = lmp->force->bond; + auto bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, epsilon); @@ -364,10 +363,11 @@ TEST(BondStyle, plain) // skip over these tests if newton bond is forced to be on if (lmp->force->newton_bond == 0) { - bond = lmp->force->bond; + bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, 2 * epsilon); + EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, + 2 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon); @@ -392,7 +392,7 @@ TEST(BondStyle, plain) restart_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - bond = lmp->force->bond; + bond = lmp->force->bond; EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("restart_stress", bond->virial, test_config.init_stress, epsilon); @@ -405,7 +405,7 @@ TEST(BondStyle, plain) data_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - bond = lmp->force->bond; + bond = lmp->force->bond; EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("data_stress", bond->virial, test_config.init_stress, epsilon); @@ -456,7 +456,7 @@ TEST(BondStyle, omp) double epsilon = 5.0 * test_config.epsilon; ErrorStats stats; - auto bond = lmp->force->bond; + auto bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon); @@ -489,10 +489,11 @@ TEST(BondStyle, omp) // skip over these tests if newton bond is forced to be on if (lmp->force->newton_bond == 0) { - bond = lmp->force->bond; + bond = lmp->force->bond; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon); @@ -503,7 +504,8 @@ TEST(BondStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, + 10 * epsilon); stats.reset(); id = lmp->modify->find_compute("sum"); @@ -557,7 +559,7 @@ TEST(BondStyle, single) // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; // now start over diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index d152b4fcf4..d920128862 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -29,7 +29,7 @@ using LAMMPS_NS::utils::split_words; using LAMMPS_NS::utils::trim; -TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config) +TestConfigReader::TestConfigReader(TestConfig &config) : config(config) { consumers["lammps_version"] = &TestConfigReader::lammps_version; consumers["tags"] = &TestConfigReader::tags; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 0156e8e021..3f3e1248e8 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -32,8 +32,8 @@ #include "input.h" #include "lammps.h" #include "modify.h" -#include "universe.h" #include "platform.h" +#include "universe.h" #include #include @@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("fix 1 all nve"); @@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -235,7 +235,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); @@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->dihedral->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); + stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); block.clear(); @@ -300,7 +300,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("run_forces", block); cleanup_lammps(lmp, config); - return; } TEST(DihedralStyle, plain) @@ -370,7 +369,8 @@ TEST(DihedralStyle, plain) dihedral = lmp->force->dihedral; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, epsilon); + EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, + epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); @@ -462,7 +462,8 @@ TEST(DihedralStyle, omp) auto dihedral = lmp->force->dihedral; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); @@ -495,7 +496,8 @@ TEST(DihedralStyle, omp) dihedral = lmp->force->dihedral; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); @@ -506,7 +508,8 @@ TEST(DihedralStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, + 10 * epsilon); stats.reset(); id = lmp->modify->find_compute("sum"); diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index fcf6be39d3..64aa54e96b 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -34,10 +34,10 @@ #include "lammps.h" #include "modify.h" #include "pair.h" +#include "platform.h" #include "universe.h" #include "utils.h" #include "variable.h" -#include "platform.h" #include #include @@ -92,7 +92,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("variable input_dir index " + INPUT_FOLDER); @@ -143,7 +143,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -184,7 +184,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); // write yaml header @@ -204,8 +204,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) if (fix->thermo_virial) { auto stress = fix->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} " - "{:23.16e} {:23.16e} {:23.16e}", - stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); + "{:23.16e} {:23.16e} {:23.16e}", + stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); } @@ -243,7 +243,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } writer.emit_block("run_vel", block); cleanup_lammps(lmp, config); - return; } TEST(FixTimestep, plain) @@ -293,7 +292,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -342,7 +342,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -380,7 +381,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -432,7 +434,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); @@ -469,7 +472,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); @@ -507,7 +511,8 @@ TEST(FixTimestep, plain) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); @@ -587,7 +592,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -636,7 +642,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -674,7 +681,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon); + EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + epsilon); } stats.reset(); @@ -725,7 +733,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); @@ -762,7 +771,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); @@ -800,7 +810,8 @@ TEST(FixTimestep, omp) } else { Fix *fix = lmp->modify->fix[ifix]; if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon); + EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); } stats.reset(); diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 49b7d22cad..3d2719f7d0 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -32,8 +32,8 @@ #include "input.h" #include "lammps.h" #include "modify.h" -#include "universe.h" #include "platform.h" +#include "universe.h" #include #include @@ -90,7 +90,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -133,7 +133,7 @@ void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("fix 1 all nve"); @@ -148,7 +148,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -175,7 +175,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -226,7 +226,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); @@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress stress = lmp->force->improper->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], - stress[1], stress[2], stress[3], stress[4], stress[5]); + stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); block.clear(); @@ -291,7 +291,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("run_forces", block); cleanup_lammps(lmp, config); - return; } TEST(ImproperStyle, plain) @@ -361,7 +360,8 @@ TEST(ImproperStyle, plain) improper = lmp->force->improper; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, 2 * epsilon); + EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, + 2 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); @@ -453,7 +453,8 @@ TEST(ImproperStyle, omp) auto improper = lmp->force->improper; EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); @@ -486,7 +487,8 @@ TEST(ImproperStyle, omp) improper = lmp->force->improper; EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, 10 * epsilon); + EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, + 10 * epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); @@ -497,7 +499,8 @@ TEST(ImproperStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, + 10 * epsilon); stats.reset(); id = lmp->modify->find_compute("sum"); diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 0c8dc16c77..e56a5bba1c 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -91,7 +91,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -142,7 +142,7 @@ void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("fix 1 all nve"); @@ -157,7 +157,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool nofdotr = false, bo { // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -188,7 +188,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) { // utility lambdas to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; auto parse_input_script = [&](const std::string &filename) { lmp->input->file(filename.c_str()); @@ -239,7 +239,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } const int natoms = lmp->atom->natoms; - std::string block(""); + std::string block; YamlWriter writer(outfile); @@ -316,7 +316,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) writer.emit_block("run_forces", block); cleanup_lammps(lmp, config); - return; } TEST(PairStyle, plain) @@ -1085,7 +1084,7 @@ TEST(PairStyle, single) // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; command("clear"); @@ -1317,7 +1316,7 @@ TEST(PairStyle, extract) // utility lambda to improve readability auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); + lmp->input->one(line); }; if (!verbose) ::testing::internal::CaptureStdout(); diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index d1b22d7827..702325f2fb 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -39,22 +39,23 @@ public: END_HIDE_OUTPUT(); } - std::string dump_filename(std::string ident) + std::string dump_filename(const std::string &ident) { return fmt::format("dump_{}_{}.melt", dump_style, ident); } - std::string text_dump_filename(std::string ident) + std::string text_dump_filename(const std::string &ident) { return fmt::format("dump_{}_text_{}.melt", dump_style, ident); } - std::string binary_dump_filename(std::string ident) + std::string binary_dump_filename(const std::string &ident) { return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident); } - void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps) + void generate_dump(const std::string &dump_file, const std::string &dump_modify_options, + int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id all {} 1 {}", dump_style, dump_file)); @@ -81,8 +82,8 @@ public: END_HIDE_OUTPUT(); } - void generate_text_and_binary_dump(std::string text_file, std::string binary_file, - std::string dump_modify_options, int ntimesteps) + void generate_text_and_binary_dump(const std::string &text_file, const std::string &binary_file, + const std::string &dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); @@ -97,7 +98,7 @@ public: END_HIDE_OUTPUT(); } - std::string convert_binary_to_text(std::string binary_file) + std::string convert_binary_to_text(const std::string &binary_file) { BEGIN_HIDE_OUTPUT(); std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file); diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index c2ab96c5ed..e51da8331a 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -27,8 +27,8 @@ class DumpCfgTest : public MeltTest { std::string dump_style = "cfg"; public: - void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options, - int ntimesteps) + void generate_dump(const std::string &dump_file, const std::string &fields, + const std::string &dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields)); diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index 39cb4ffd27..72b4adcc87 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -37,23 +37,23 @@ public: END_HIDE_OUTPUT(); } - std::string dump_filename(std::string ident) + std::string dump_filename(const std::string &ident) { return fmt::format("dump_{}_{}.melt", dump_style, ident); } - std::string text_dump_filename(std::string ident) + std::string text_dump_filename(const std::string &ident) { return fmt::format("dump_{}_text_{}.melt", dump_style, ident); } - std::string binary_dump_filename(std::string ident) + std::string binary_dump_filename(const std::string &ident) { return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident); } - void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options, - int ntimesteps) + void generate_dump(const std::string &dump_file, const std::string &fields, + const std::string &dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields)); @@ -80,9 +80,9 @@ public: END_HIDE_OUTPUT(); } - void generate_text_and_binary_dump(std::string text_file, std::string binary_file, - std::string fields, std::string dump_modify_options, - int ntimesteps) + void generate_text_and_binary_dump(const std::string &text_file, const std::string &binary_file, + const std::string &fields, + const std::string &dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); @@ -97,7 +97,7 @@ public: END_HIDE_OUTPUT(); } - std::string convert_binary_to_text(std::string binary_file) + std::string convert_binary_to_text(const std::string &binary_file) { BEGIN_HIDE_OUTPUT(); std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file); diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index 5471145309..c548427201 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -39,8 +39,8 @@ public: END_HIDE_OUTPUT(); } - void generate_dump(std::string dump_file, std::string dump_options, - std::string dump_modify_options, int ntimesteps) + void generate_dump(const std::string &dump_file, const std::string &dump_options, + const std::string &dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, dump_options)); diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index fdb3e1a815..48d043b824 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -322,7 +322,7 @@ TEST_F(FileOperationsTest, write_restart) command("write_restart multi-%.restart"); command("write_restart multi2-%.restart fileper 2"); command("write_restart multi3-%.restart nfile 1"); - if (info->has_package("MPIIO")) command("write_restart test.restart.mpiio"); + if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio"); END_HIDE_OUTPUT(); ASSERT_FILE_EXISTS("noinit.restart"); @@ -334,11 +334,11 @@ TEST_F(FileOperationsTest, write_restart) ASSERT_FILE_EXISTS("multi2-0.restart"); ASSERT_FILE_EXISTS("multi3-base.restart"); ASSERT_FILE_EXISTS("multi3-0.restart"); - if (info->has_package("MPIIO")) { + if (Info::has_package("MPIIO")) { ASSERT_FILE_EXISTS("test.restart.mpiio"); } - if (!info->has_package("MPIIO")) { + if (!Info::has_package("MPIIO")) { TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*", command("write_restart test.restart.mpiio");); } else { @@ -395,7 +395,7 @@ TEST_F(FileOperationsTest, write_restart) delete_file("multi3-base.restart"); delete_file("multi3-0.restart"); delete_file("triclinic.restart"); - if (info->has_package("MPIIO")) delete_file("test.restart.mpiio"); + if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio"); } TEST_F(FileOperationsTest, write_data) @@ -492,7 +492,7 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions()) std::cout << "Warning: using OpenMPI without exceptions. " "Death tests will be skipped\n"; diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp index db7a7a41b6..377c3a7549 100644 --- a/unittest/python/test_python_package.cpp +++ b/unittest/python/test_python_package.cpp @@ -52,7 +52,7 @@ class PythonPackageTest : public LAMMPSTest { protected: void InitSystem() override { - if (!info->has_package("PYTHON")) GTEST_SKIP(); + if (!Info::has_package("PYTHON")) GTEST_SKIP(); HIDE_OUTPUT([&] { command("units real"); @@ -73,7 +73,7 @@ class FixPythonInvokeTest : public MeltTest { protected: void InitSystem() override { - if (!info->has_package("PYTHON")) GTEST_SKIP(); + if (!Info::has_package("PYTHON")) GTEST_SKIP(); MeltTest::InitSystem(); } @@ -309,7 +309,7 @@ TEST_F(FixPythonInvokeTest, end_of_step) auto output = CAPTURE_OUTPUT([&] { command("run 50"); }); - fprintf(stderr,"lines: %s\n",output.c_str()); + fprintf(stderr, "lines: %s\n", output.c_str()); auto lines = utils::split_lines(output); int count = 0; From b675372d992c6d606f5c2846008ba74f35a68ef2 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Tue, 31 May 2022 14:44:18 -0600 Subject: [PATCH 034/159] Use MIN_SINE and add comment --- src/KOKKOS/pair_reaxff_kokkos.cpp | 27 +++++++++++++++------------ 1 file changed, 15 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index c7924773a9..2764f665a6 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -3063,10 +3063,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces } sin_ijk = sin(theta_ijk); - if (sin_ijk >= 0 && sin_ijk <= 1e-10) - tan_ijk_i = cos_ijk / 1e-10; - else if (sin_ijk <= 0 && sin_ijk >= -1e-10) - tan_ijk_i = -cos_ijk / 1e-10; + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) + tan_ijk_i = cos_ijk / MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) + tan_ijk_i = -cos_ijk / MIN_SINE; else tan_ijk_i = cos_ijk / sin_ijk; exp_tor2_ik = exp(-p_tor2 * BOA_ik); @@ -3097,23 +3097,26 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces } sin_jil = sin(theta_jil); - if (sin_jil >= 0 && sin_jil <= 1e-10) - tan_jil_i = cos_jil / 1e-10; - else if (sin_jil <= 0 && sin_jil >= -1e-10) - tan_jil_i = -cos_jil / 1e-10; + if (sin_jil >= 0 && sin_jil <= MIN_SINE) + tan_jil_i = cos_jil / MIN_SINE; + else if (sin_jil <= 0 && sin_jil >= -MIN_SINE) + tan_jil_i = -cos_jil / MIN_SINE; else tan_jil_i = cos_jil / sin_jil; for (int d = 0; d < 3; d ++) dellk[d] = x(k,d) - x(l,d); const F_FLOAT rsqlk = dellk[0]*dellk[0] + dellk[1]*dellk[1] + dellk[2]*dellk[2]; const F_FLOAT rlk = sqrt(rsqlk); + // non-Kokkos ReaxFF has a separate function for computing omega, which + // limits the scope of the MIN_SINE statements below + F_FLOAT sin_ijk_rnd = sin_ijk; F_FLOAT sin_jil_rnd = sin_jil; - if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10; - else if (sin_ijk <= 0 && sin_ijk >= -1e-10) sin_ijk_rnd = -1e-10; - if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10; - else if (sin_jil <= 0 && sin_jil >= -1e-10) sin_jil_rnd = -1e-10; + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk_rnd = MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk_rnd = -MIN_SINE; + if (sin_jil >= 0 && sin_jil <= MIN_SINE) sin_jil_rnd = MIN_SINE; + else if (sin_jil <= 0 && sin_jil >= -MIN_SINE) sin_jil_rnd = -MIN_SINE; F_FLOAT unnorm_cos_omega, unnorm_sin_omega, omega; F_FLOAT htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe; From ef6c48dad7f563c707cec52eec30029a236f1c24 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Tue, 31 May 2022 14:53:17 -0600 Subject: [PATCH 035/159] Whack tabs --- src/KOKKOS/pair_reaxff_kokkos.cpp | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 2764f665a6..628241b8bd 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -2893,10 +2893,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces p_coa1 = paramsthbp(jtype,itype,ktype).p_coa1; exp_coa2 = exp(p_coa2 * Delta_val); e_coa = p_coa1 / (1. + exp_coa2) * - exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) * - exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) * - exp(-p_coa4 * SQR(BOA_ij - 1.5)) * - exp(-p_coa4 * SQR(BOA_ik - 1.5)); + exp(-p_coa3 * SQR(d_total_bo[j]-BOA_ij)) * + exp(-p_coa3 * SQR(d_total_bo[k]-BOA_ik)) * + exp(-p_coa4 * SQR(BOA_ij - 1.5)) * + exp(-p_coa4 * SQR(BOA_ik - 1.5)); CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; CEcoa2 = -2 * p_coa4 * (BOA_ik - 1.5) * e_coa; @@ -3148,7 +3148,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces hnhe = rik * rjl * sin_ijk_rnd * cos_jil; tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) - - 2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil); + 2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil); poem = 2.0 * rik * rjl * sin_ijk_rnd * sin_jil_rnd; F_FLOAT inv_poem = 1.0 / poem; @@ -3180,12 +3180,12 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces if (eflag) ev.ereax[6] += e_tor; dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) * - (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv; + (2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv; CEtors1 = sin_ijk * sin_jil * CV; CEtors2 = -fn10 * 2.0 * p_tor1 * V2 * exp_tor1 * (2.0 - d_BO_pi(i,j_index) - f11_DiDj) * - (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil; + (1.0 - SQR(cos_omega)) * sin_ijk * sin_jil; CEtors3 = CEtors2 * dfn11; CEtors4 = CEtors1 * p_tor2 * exp_tor2_ik * (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jl); @@ -3292,9 +3292,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces //if (eflag_atom) this->template ev_tally(ev,i,j,eng_tmp,0.0,0.0,0.0,0.0); if (eflag_atom) this->template e_tally(ev,i,j,eng_tmp); if (vflag_either) { - for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d); - for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d); - this->template v_tally4(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl); + for (int d = 0; d < 3; d ++) delil[d] = x(l,d) - x(i,d); + for (int d = 0; d < 3; d ++) delkl[d] = x(l,d) - x(k,d); + this->template v_tally4(ev,k,i,j,l,fk_tmp,fi_tmp,fj_tmp,delkl,delil,deljl); } } } From 5abb6c76af34bf74d0267b67657e95cd665734ed Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 02:13:02 -0400 Subject: [PATCH 036/159] small tweak --- unittest/force-styles/test_fix_timestep.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 64aa54e96b..981bc46eef 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -203,9 +203,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // run_stress, if enabled if (fix->thermo_virial) { auto stress = fix->virial; - block = fmt::format("{:23.16e} {:23.16e} {:23.16e} " - "{:23.16e} {:23.16e} {:23.16e}", - stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", + stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); } From 9da3dd796ab4aeb9f3e391d980a2229f00ed1552 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 02:30:25 -0400 Subject: [PATCH 037/159] delete undesired default members instead of making them inaccessible --- unittest/force-styles/test_config.h | 26 ++++++++++------------ unittest/force-styles/test_config_reader.h | 2 ++ unittest/force-styles/yaml_writer.h | 7 +++--- 3 files changed, 17 insertions(+), 18 deletions(-) diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index ef4d911b60..18b4b4f0b2 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -15,8 +15,8 @@ #define TEST_CONFIG_H #include -#include #include +#include #include #include @@ -96,23 +96,21 @@ public: restart_vel.clear(); global_vector.clear(); } - virtual ~TestConfig(){}; + TestConfig(const TestConfig &) = delete; + TestConfig &operator=(const TestConfig &) = delete; std::string tags_line() const { - if(tags.size() > 0) { - std::stringstream line; - line << tags[0]; - for(size_t i = 1; i < tags.size(); i++) { - line << ", " << tags[i]; - } - return line.str(); - } - return "generated"; + if (tags.size() > 0) { + std::stringstream line; + line << tags[0]; + for (size_t i = 1; i < tags.size(); i++) { + line << ", " << tags[i]; + } + return line.str(); + } + return "generated"; } - -private: - TestConfig(const TestConfig &){}; }; #endif diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 1f0de8df0a..23da817622 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -22,6 +22,8 @@ class TestConfigReader : public YamlReader { public: TestConfigReader(TestConfig &config); + TestConfigReader() = delete; + const TestConfigReader & operator=(TestConfig &) = delete; void skip_tests(const yaml_event_t &event); void prerequisites(const yaml_event_t &event); diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h index 31df8eb60d..ca95a578c1 100644 --- a/unittest/force-styles/yaml_writer.h +++ b/unittest/force-styles/yaml_writer.h @@ -22,6 +22,9 @@ class YamlWriter { public: YamlWriter(const char *outfile); virtual ~YamlWriter(); + YamlWriter() = delete; + YamlWriter(const YamlWriter &) = delete; + const YamlWriter & operator=(const YamlWriter &) = delete; // emitters void emit(const std::string &key, const double value); @@ -34,10 +37,6 @@ private: FILE *fp; yaml_emitter_t emitter; yaml_event_t event; - -private: - YamlWriter(){}; - YamlWriter(const YamlWriter &){}; }; #endif From 25f24fbab120740ed572fee9ffaf18e185b738ed Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 14:11:32 +0200 Subject: [PATCH 038/159] Update and rename pair_sw_3b_table.h to pair_sw_angle_table.h Renamed header file from sw/3b/table to sw/angle/table --- .../{pair_sw_3b_table.h => pair_sw_angle_table.h} | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) rename src/MANYBODY/{pair_sw_3b_table.h => pair_sw_angle_table.h} (91%) diff --git a/src/MANYBODY/pair_sw_3b_table.h b/src/MANYBODY/pair_sw_angle_table.h similarity index 91% rename from src/MANYBODY/pair_sw_3b_table.h rename to src/MANYBODY/pair_sw_angle_table.h index 187b815c1c..6257d18283 100644 --- a/src/MANYBODY/pair_sw_3b_table.h +++ b/src/MANYBODY/pair_sw_angle_table.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw/3b/table,PairSW3BTable); +PairStyle(sw/angle/table,PairSWAngleTable); // clang-format on #else -#ifndef LMP_PAIR_SW_3B_TABLE_H -#define LMP_PAIR_SW_3B_TABLE_H +#ifndef LMP_PAIR_SW_ANGLE_TABLE_H +#define LMP_PAIR_SW_ANGLE_TABLE_H #include "pair_sw.h" namespace LAMMPS_NS { -class PairSW3BTable : public PairSW { +class PairSWAngleTable : public PairSW { public: - PairSW3BTable(class LAMMPS *); - ~PairSW3BTable() override; + PairSWAngleTable(class LAMMPS *); + ~PairSWAngleTable() override; void compute(int, int) override; static constexpr int NPARAMS_PER_LINE = 18; From 8dfa4a8682644bbd52620953a62c94238c81d649 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 14:20:30 +0200 Subject: [PATCH 039/159] Update and rename pair_sw_3b_table.cpp to pair_sw_angle_table.cpp Changed .cpp file for pair style sw/3b/table to sw/angle/table --- ...w_3b_table.cpp => pair_sw_angle_table.cpp} | 40 +++++++++---------- 1 file changed, 20 insertions(+), 20 deletions(-) rename src/MANYBODY/{pair_sw_3b_table.cpp => pair_sw_angle_table.cpp} (95%) diff --git a/src/MANYBODY/pair_sw_3b_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp similarity index 95% rename from src/MANYBODY/pair_sw_3b_table.cpp rename to src/MANYBODY/pair_sw_angle_table.cpp index a614e428e0..fbef0a6dd9 100644 --- a/src/MANYBODY/pair_sw_3b_table.cpp +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -17,7 +17,7 @@ scherer@mpip-mainz.mpg.de ------------------------------------------------------------------------- */ -#include "pair_sw_3b_table.h" +#include "pair_sw_angle_table.h" #include "atom.h" #include "comm.h" @@ -47,7 +47,7 @@ static constexpr double TINY = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr) +PairSWAngleTable::PairSWAngleTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr) { unit_convert_flag = utils::NOCONVERT; } @@ -56,7 +56,7 @@ PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr) check if allocated, since class can be destructed when incomplete ------------------------------------------------------------------------- */ -PairSW3BTable::~PairSW3BTable() +PairSWAngleTable::~PairSWAngleTable() { if (copymode) return; @@ -74,7 +74,7 @@ PairSW3BTable::~PairSW3BTable() /* ---------------------------------------------------------------------- */ -void PairSW3BTable::compute(int eflag, int vflag) +void PairSWAngleTable::compute(int eflag, int vflag) { int i,j,k,ii,jj,kk,inum,jnum,jnumm1; int itype,jtype,ktype,ijparam,ikparam,ijkparam; @@ -217,7 +217,7 @@ void PairSW3BTable::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::read_file(char *file) +void PairSWAngleTable::read_file(char *file) { memory->sfree(params); params = nullptr; @@ -228,7 +228,7 @@ void PairSW3BTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "sw/3b", unit_convert_flag); + PotentialFileReader reader(lmp, file, "sw/angle/table", unit_convert_flag); char *line; while ((line = reader.next_line(NPARAMS_PER_LINE))) { @@ -300,7 +300,7 @@ void PairSW3BTable::read_file(char *file) auto tablestyle = values.next_string(); if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR; else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE; - else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle); + else error->all(FLERR,"Unknown table style {} of angle table file", tablestyle); table_params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -378,7 +378,7 @@ void PairSW3BTable::read_file(char *file) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk, +void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk, double rsq1, double rsq2, double *delr1, double *delr2, double *fj, double *fk, int eflag, double &eng) { @@ -438,9 +438,9 @@ void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable * read table file, only called by proc 0 ------------------------------------------------------------------------- */ -void PairSW3BTable::read_table(Table *tb, char *file, char *keyword) +void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword) { - TableFileReader reader(lmp, file, "3b/table"); + TableFileReader reader(lmp, file, "angle table"); char *line = reader.find_section_start(keyword); @@ -484,7 +484,7 @@ void PairSW3BTable::read_table(Table *tb, char *file, char *keyword) this function sets these values in e2file,f2file ------------------------------------------------------------------------- */ -void PairSW3BTable::spline_table(Table *tb) +void PairSWAngleTable::spline_table(Table *tb) { memory->create(tb->e2file, tb->ninput, "angle:e2file"); memory->create(tb->f2file, tb->ninput, "angle:f2file"); @@ -508,7 +508,7 @@ void PairSW3BTable::spline_table(Table *tb) compute a,e,f vectors from splined values ------------------------------------------------------------------------- */ -void PairSW3BTable::compute_table(Table *tb,int length) +void PairSWAngleTable::compute_table(Table *tb,int length) { // delta = table spacing in angle for N-1 bins @@ -558,7 +558,7 @@ void PairSW3BTable::compute_table(Table *tb,int length) ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 ------------------------------------------------------------------------- */ -void PairSW3BTable::bcast_table(Table *tb) +void PairSWAngleTable::bcast_table(Table *tb) { MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); @@ -584,7 +584,7 @@ void PairSW3BTable::bcast_table(Table *tb) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::null_table(Table *tb) +void PairSWAngleTable::null_table(Table *tb) { tb->afile = tb->efile = tb->ffile = nullptr; tb->e2file = tb->f2file = nullptr; @@ -594,7 +594,7 @@ void PairSW3BTable::null_table(Table *tb) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::free_table(Table *tb) +void PairSWAngleTable::free_table(Table *tb) { memory->destroy(tb->afile); memory->destroy(tb->efile); @@ -613,7 +613,7 @@ void PairSW3BTable::free_table(Table *tb) /* ---------------------------------------------------------------------- */ -void PairSW3BTable::free_param(ParamTable *pm) +void PairSWAngleTable::free_param(ParamTable *pm) { // call free_table to destroy associated angle table free_table(pm->angtable); @@ -631,7 +631,7 @@ void PairSW3BTable::free_param(ParamTable *pm) only called by read_table, only called by proc 0 ------------------------------------------------------------------------- */ -void PairSW3BTable::param_extract(Table *tb, char *line) +void PairSWAngleTable::param_extract(Table *tb, char *line) { tb->ninput = 0; tb->fpflag = 0; @@ -668,7 +668,7 @@ void PairSW3BTable::param_extract(Table *tb, char *line) spline and splint routines modified from Numerical Recipes ------------------------------------------------------------------------- */ -void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) +void PairSWAngleTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) { int i, k; double p, qn, sig, un; @@ -700,7 +700,7 @@ void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, } /* ---------------------------------------------------------------------- */ -double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double x) +double PairSWAngleTable::splint(double *xa, double *ya, double *y2a, int n, double x) { int klo, khi, k; double h, b, a, y; @@ -726,7 +726,7 @@ double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double calculate potential u and force f at angle x ------------------------------------------------------------------------- */ -void PairSW3BTable::uf_lookup(ParamTable *pm, double x, double &u, double &f) +void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f) { if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } From ebce66389e1d37b05689fd279625b1cfebb193b7 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 14:24:40 +0200 Subject: [PATCH 040/159] Update and rename pair_sw_3b_table.rst to pair_sw_angle_table.rst changed documentation and file name from sw/3b/table to sw/angle/table --- ...sw_3b_table.rst => pair_sw_angle_table.rst} | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) rename doc/src/{pair_sw_3b_table.rst => pair_sw_angle_table.rst} (96%) diff --git a/doc/src/pair_sw_3b_table.rst b/doc/src/pair_sw_angle_table.rst similarity index 96% rename from doc/src/pair_sw_3b_table.rst rename to doc/src/pair_sw_angle_table.rst index 2d57803a61..a50b7eaaf5 100644 --- a/doc/src/pair_sw_3b_table.rst +++ b/doc/src/pair_sw_angle_table.rst @@ -1,6 +1,6 @@ -.. index:: pair_style sw/3b/table +.. index:: pair_style sw/angle/table -pair_style sw/3b/table command +pair_style sw/angle/table command ============================== Syntax @@ -10,7 +10,7 @@ Syntax pair_style style -* style = *sw/3b/table* +* style = *sw/angle/table* Examples @@ -18,7 +18,7 @@ Examples .. code-block:: LAMMPS - pair_style sw/3b/table + pair_style sw/angle/table pair_coeff * * spce.sw type pair_coeff * * GaN.sw Ga N Ga @@ -26,7 +26,7 @@ Examples Description """"""""""" -The *sw/3b/table* style is a modification of the original +The *sw/angle/table* style is a modification of the original :doc:`pair_style sw `. It has been developed for coarse-grained simulations (of water) (:ref:`Scherer1 `), but can be employed for all kinds of systems. It computes a modified 3-body @@ -48,12 +48,12 @@ system of atoms as where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a three-body term. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`a \sigma`. -In contrast to the original *sw* style, *sw/3b/table* allows for a flexible +In contrast to the original *sw* style, *sw/angle/table* allows for a flexible three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca. -Only a single pair_coeff command is used with the *sw/3b/table* style +Only a single pair_coeff command is used with the *sw/angle/table* style which specifies a modified Stillinger-Weber potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N_el additional arguments after the ".sw" filename in the pair_coeff command, @@ -78,7 +78,7 @@ The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the SW file. The final C argument maps LAMMPS atom type 4 to the C element in the SW file. If a mapping value is specified as -NULL, the mapping is not performed. This can be used when a *sw/3b/table* +NULL, the mapping is not performed. This can be used when a *sw/angle/table* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. @@ -298,7 +298,7 @@ in the tutorial folder. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style 3b/table ` +:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style threebody/table ` ---------- From 5756dedfed15bdabdfa8dde85b34edf33f45b7ad Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 15:52:46 +0200 Subject: [PATCH 041/159] Update and rename pair_3b_table.h to pair_threebody_table.h changed pair style and file name of header file from 3b/table to threebody/table --- .../{pair_3b_table.h => pair_threebody_table.h} | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) rename src/MANYBODY/{pair_3b_table.h => pair_threebody_table.h} (88%) diff --git a/src/MANYBODY/pair_3b_table.h b/src/MANYBODY/pair_threebody_table.h similarity index 88% rename from src/MANYBODY/pair_3b_table.h rename to src/MANYBODY/pair_threebody_table.h index a250fe1b2a..218bfeebd8 100644 --- a/src/MANYBODY/pair_3b_table.h +++ b/src/MANYBODY/pair_threebody_table.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(3b/table,Pair3BTable); +PairStyle(threebody/table,PairThreebodyTable); // clang-format on #else -#ifndef LMP_PAIR_3B_TABLE_H -#define LMP_PAIR_3B_TABLE_H +#ifndef LMP_PAIR_THREEBODY_TABLE_H +#define LMP_PAIR_THREEBODY_TABLE_H #include "pair.h" namespace LAMMPS_NS { -class Pair3BTable : public Pair { +class PairThreebodyTable : public Pair { public: - Pair3BTable(class LAMMPS *); - ~Pair3BTable() override; + PairThreebodyTable(class LAMMPS *); + ~PairThreebodyTable() override; void compute(int, int) override; void coeff(int, char **) override; double init_one(int, int) override; @@ -37,7 +37,7 @@ class Pair3BTable : public Pair { // no write or read from binary restart file - // struct for 3b/table + // struct for threebody/table struct Table { int ninput; double rmin, rmax; @@ -54,7 +54,7 @@ class Pair3BTable : public Pair { int keywordlength; // length of key in table char *keyword; // key in table int tabstyle, tablength; // length of interpolation table (not ninput) and style - Table *mltable; // 3b Table + Table *mltable; // threebody table }; protected: From 187ccdd2223bb5cd2101e57789d45c5a8276f0fb Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:03:06 +0200 Subject: [PATCH 042/159] Update and rename pair_3b_table.cpp to pair_threebody_table.cpp changed pair 3b/table to pair threebody/table including name of .cpp file --- ..._3b_table.cpp => pair_threebody_table.cpp} | 84 +++++++++---------- 1 file changed, 42 insertions(+), 42 deletions(-) rename src/MANYBODY/{pair_3b_table.cpp => pair_threebody_table.cpp} (90%) diff --git a/src/MANYBODY/pair_3b_table.cpp b/src/MANYBODY/pair_threebody_table.cpp similarity index 90% rename from src/MANYBODY/pair_3b_table.cpp rename to src/MANYBODY/pair_threebody_table.cpp index 00af61ee82..201e2a77a2 100644 --- a/src/MANYBODY/pair_3b_table.cpp +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -16,7 +16,7 @@ scherer@mpip-mainz.mpg.de ------------------------------------------------------------------------- */ -#include "pair_3b_table.h" +#include "pair_threebody_table.h" #include "atom.h" #include "comm.h" @@ -41,7 +41,7 @@ using MathConst::MY_PI; /* ---------------------------------------------------------------------- */ -Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr) +PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr) { single_enable = 0; restartinfo = 0; @@ -56,7 +56,7 @@ Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(n check if allocated, since class can be destructed when incomplete ------------------------------------------------------------------------- */ -Pair3BTable::~Pair3BTable() +PairThreebodyTable::~PairThreebodyTable() { if (copymode) return; @@ -73,7 +73,7 @@ Pair3BTable::~Pair3BTable() /* ---------------------------------------------------------------------- */ -void Pair3BTable::compute(int eflag, int vflag) +void PairThreebodyTable::compute(int eflag, int vflag) { int i,j,k,ii,jj,kk,inum,jnum,jnumm1; int itype,jtype,ktype,ijparam,ijkparam; @@ -202,7 +202,7 @@ void Pair3BTable::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void Pair3BTable::allocate() +void PairThreebodyTable::allocate() { allocated = 1; int n = atom->ntypes; @@ -217,7 +217,7 @@ void Pair3BTable::allocate() global settings ------------------------------------------------------------------------- */ -void Pair3BTable::settings(int narg, char ** /*arg*/) +void PairThreebodyTable::settings(int narg, char ** /*arg*/) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); } @@ -226,7 +226,7 @@ void Pair3BTable::settings(int narg, char ** /*arg*/) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void Pair3BTable::coeff(int narg, char **arg) +void PairThreebodyTable::coeff(int narg, char **arg) { if (!allocated) allocate(); @@ -242,12 +242,12 @@ void Pair3BTable::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void Pair3BTable::init_style() +void PairThreebodyTable::init_style() { if (atom->tag_enable == 0) - error->all(FLERR,"Pair style 3b/table requires atom IDs"); + error->all(FLERR,"Pair style threebody/table requires atom IDs"); if (force->newton_pair == 0) - error->all(FLERR,"Pair style 3b/table requires newton pair on"); + error->all(FLERR,"Pair style threebody/table requires newton pair on"); // need a full neighbor list @@ -258,7 +258,7 @@ void Pair3BTable::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double Pair3BTable::init_one(int i, int j) +double PairThreebodyTable::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); @@ -267,7 +267,7 @@ double Pair3BTable::init_one(int i, int j) /* ---------------------------------------------------------------------- */ -void Pair3BTable::read_file(char *file) +void PairThreebodyTable::read_file(char *file) { memory->sfree(params); params = nullptr; @@ -276,7 +276,7 @@ void Pair3BTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "3b/table", unit_convert_flag); + PotentialFileReader reader(lmp, file, "threebody", unit_convert_flag); char *line; while ((line = reader.next_line(NPARAMS_PER_LINE))) { @@ -339,7 +339,7 @@ void Pair3BTable::read_file(char *file) } auto tablestyle = values.next_string(); if (tablestyle != "linear") - error->all(FLERR,"Unknown table style {} in 3b table", tablestyle); + error->all(FLERR,"Unknown table style {} in threebody table", tablestyle); params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -347,7 +347,7 @@ void Pair3BTable::read_file(char *file) } if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0) - error->one(FLERR,"Illegal 3b/table parameters"); + error->one(FLERR,"Illegal threebody/table parameters"); nparams++; } @@ -362,7 +362,7 @@ void Pair3BTable::read_file(char *file) MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); - // for each set of parameters, broadcast table name and keyword and read 3b table + // for each set of parameters, broadcast table name and keyword and read threebody table for (int m = 0; m < nparams; ++m){ if (comm->me != 0) { memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename"); @@ -373,27 +373,27 @@ void Pair3BTable::read_file(char *file) } MPI_Bcast(¶ms[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); - // initialize 3btable - memory->create(params[m].mltable,1,"param:3btable"); + // initialize threebodytable + memory->create(params[m].mltable,1,"param:threebodytable"); null_table(params[m].mltable); - //call read_table to read corresponding tabulated 3b file (only called by process 0) + //call read_table to read corresponding tabulated threebody file (only called by process 0) if (comm->me == 0){ read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric); } - // broadcast read in 3btable to all processes + // broadcast read in threebodytable to all processes bcast_table(params[m].mltable,params[m].symmetric); // error check on table parameters - if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid 3b table length"); + if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid threebody table length"); } } /* ---------------------------------------------------------------------- */ -void Pair3BTable::setup_params() +void PairThreebodyTable::setup_params() { int i,j,k,m,n; double rtmp; @@ -446,9 +446,9 @@ void Pair3BTable::setup_params() read table file, only called by proc 0 ------------------------------------------------------------------------- */ -void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetric) +void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool symmetric) { - TableFileReader reader(lmp, file, "3body"); + TableFileReader reader(lmp, file, "threebodytable"); char *line = reader.find_section_start(keyword); @@ -460,7 +460,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri line = reader.next_line(); param_extract(tb, line); - // if it is a symmetric 3body interaction, less table entries are required + // if it is a symmetric threebody interaction, less table entries are required if (symmetric == true){ memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); @@ -488,11 +488,11 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri } - // read 3b table values from file + // read threebody table values from file int cerror = 0; reader.skip_line(); - // if it is a symmetric 3body interaction, less table entries are required + // if it is a symmetric threebody interaction, less table entries are required if (symmetric == true){ for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) { line = reader.next_line(11); @@ -551,7 +551,7 @@ void Pair3BTable::read_table(Table *tb, char *file, char *keyword, bool symmetri only called by read_table, only called by proc 0 ------------------------------------------------------------------------- */ -void Pair3BTable::param_extract(Table *tb, char *line) +void PairThreebodyTable::param_extract(Table *tb, char *line) { tb->ninput = 0; tb->rmin = 0.0; @@ -577,9 +577,9 @@ void Pair3BTable::param_extract(Table *tb, char *line) error->one(FLERR, e.what()); } - if (tb->ninput == 0) error->one(FLERR, "3body table parameters did not set N"); - if (tb->rmin == 0.0) error->one(FLERR, "3body table parameters did not set rmin"); - if (tb->rmax == 0.0) error->one(FLERR, "3body table parameters did not set rmax"); + if (tb->ninput == 0) error->one(FLERR, "threebodytable parameters did not set N"); + if (tb->rmin == 0.0) error->one(FLERR, "threebodytable parameters did not set rmin"); + if (tb->rmax == 0.0) error->one(FLERR, "threebodytable parameters did not set rmax"); } @@ -589,14 +589,14 @@ void Pair3BTable::param_extract(Table *tb, char *line) ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 ------------------------------------------------------------------------- */ -void Pair3BTable::bcast_table(Table *tb, bool symmetric) +void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) { MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); int me; MPI_Comm_rank(world, &me); if (me > 0) { - // if it is a symmetric 3body interaction, less table entries are required + // if it is a symmetric threebody interaction, less table entries are required if (symmetric == true){ memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); @@ -624,7 +624,7 @@ void Pair3BTable::bcast_table(Table *tb, bool symmetric) } } - // if it is a symmetric 3body interaction, less table entries are required + // if it is a symmetric threebody interaction, less table entries are required if (symmetric == true){ MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); @@ -657,11 +657,11 @@ void Pair3BTable::bcast_table(Table *tb, bool symmetric) /* ---------------------------------------------------------------------- */ -void Pair3BTable::free_param(Param *pm) +void PairThreebodyTable::free_param(Param *pm) { - // call free_table to destroy associated 3btable + // call free_table to destroy associated threebodytable free_table(pm->mltable); - // then destroy associated 3btable + // then destroy associated threebodytable memory->sfree(pm->tablename); memory->sfree(pm->keyword); memory->sfree(pm->mltable); @@ -669,7 +669,7 @@ void Pair3BTable::free_param(Param *pm) /* ---------------------------------------------------------------------- */ -void Pair3BTable::free_table(Table *tb) +void PairThreebodyTable::free_table(Table *tb) { memory->destroy(tb->r12file); memory->destroy(tb->r13file); @@ -685,7 +685,7 @@ void Pair3BTable::free_table(Table *tb) /* ---------------------------------------------------------------------- */ -void Pair3BTable::null_table(Table *tb) +void PairThreebodyTable::null_table(Table *tb) { tb->r12file = tb->r13file = tb->thetafile = nullptr; tb->f11file = tb->f12file = nullptr; @@ -698,7 +698,7 @@ void Pair3BTable::null_table(Table *tb) calculate potential u and force f at angle x ------------------------------------------------------------------------- */ -void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, +void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, double &f21, double &f22, double &f31, double &f32, double &u) { int i,itable,nr12,nr13,ntheta; @@ -708,7 +708,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou //lookup scheme - // if it is a symmetric 3body interaction, less table entries are required + // if it is a symmetric threebody interaction, less table entries are required if (pm->symmetric == true){ nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; if (r12 == (pm->mltable->rmin - 0.5*dr)){ @@ -761,7 +761,7 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou /* ---------------------------------------------------------------------- */ -void Pair3BTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2, +void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2, double *fi, double *fj, double *fk, int eflag, double &eng) { double r12,r13,theta,rinv,cs; From a833baac806b7b8a166209c007b8b0f31ba32a57 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:04:09 +0200 Subject: [PATCH 043/159] Update pair_sw_angle_table.cpp Minor correction in pair_sw_angle_table.cpp --- src/MANYBODY/pair_sw_angle_table.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp index fbef0a6dd9..5da277bc05 100644 --- a/src/MANYBODY/pair_sw_angle_table.cpp +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -228,7 +228,7 @@ void PairSWAngleTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "sw/angle/table", unit_convert_flag); + PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); char *line; while ((line = reader.next_line(NPARAMS_PER_LINE))) { @@ -440,7 +440,7 @@ void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTabl void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword) { - TableFileReader reader(lmp, file, "angle table"); + TableFileReader reader(lmp, file, "angletable"); char *line = reader.find_section_start(keyword); From c1e301ac1af0a13726476b9e0a9233e42db8f65b Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:11:47 +0200 Subject: [PATCH 044/159] Update pair_3b_table.rst changed documentation and file name from pair style 3b/table to threebody/table --- doc/src/pair_3b_table.rst | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_3b_table.rst index 0a239883e4..569979f78d 100644 --- a/doc/src/pair_3b_table.rst +++ b/doc/src/pair_3b_table.rst @@ -1,7 +1,7 @@ -.. index:: pair_style 3b/table +.. index:: pair_style threebody/table -pair_style 3b/table command -=========================== +pair_style threebody/table command +================================== Syntax """""" @@ -10,7 +10,7 @@ Syntax pair_style style -* style = *3b/table* +* style = *threebody/table* Examples @@ -18,7 +18,7 @@ Examples .. code-block:: LAMMPS - pair_style 3b/table + pair_style threebody/table pair_coeff * * spce.3b type pair_coeff * * GaN.3b Ga N Ga @@ -26,11 +26,11 @@ Examples Description """"""""""" -The *3b/table* style is a pair style for generic tabulated three-body +The *threebody/table* style is a pair style for generic tabulated three-body interactions. It has been developed for (coarse-grained) simulations (of water) with Kernel-based machine learning (ML) potentials (:ref:`Scherer2 `). As for the pair style :doc:`pair_style sw -` or :doc:`pair_style sw/3b/table `, the energy of +` or :doc:`pair_style sw/threebody/table `, the energy of a system is computed as a sum over three-body terms: .. math:: @@ -43,14 +43,14 @@ Stillinger-Weber potential, all forces are not calculated analytically, but read in from a three-body force/energy table which can be generated with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca. -Only a single pair_coeff command is used with the *3b/table* style -which specifies a three-body potential (".3b") file with parameters for all +Only a single pair_coeff command is used with the *threebody/table* style +which specifies a threebody potential (".3b") file with parameters for all needed elements. These are then mapped to LAMMPS atom types by specifying N_el additional arguments after the ".3b" filename in the pair_coeff command, where N_el is the number of LAMMPS atom types: * ".3b" filename -* N_el element names = mapping of 3b elements to atom types +* N_el element names = mapping of threebody elements to atom types See the :doc:`pair_coeff ` page for alternate ways to specify the path for the potential file. @@ -67,8 +67,8 @@ pair_coeff command: The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the ".3b" file. The final C argument maps LAMMPS atom type 4 -to the C element in the 3b file. If a mapping value is specified as -NULL, the mapping is not performed. This can be used when a *3b/table* +to the C element in the threebody file. If a mapping value is specified as +NULL, the mapping is not performed. This can be used when a *threebody/table* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. @@ -193,7 +193,7 @@ This allows for a very efficient force calculation with the stored force constants and energies. Due to the know table structure, the lookup can be done efficiently. It has been tested (:ref:`Scherer2 `) that with a reasonably small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential -with tabulated three-body interactions (:doc:`pair_style sw/table `) while +with tabulated three-body interactions (:doc:`pair_style sw/angle/table `) while the table format of this pair style allows for more flexible three-body interactions. As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the @@ -204,7 +204,7 @@ simulation; LAMMPS ignores those entries. For a single-element simulation, only a single entry is required (e.g. SiSiSi). For a two-element simulation, the file must contain 8 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that -specify 3b parameters for all permutations of the two elements +specify threebody parameters for all permutations of the two elements interacting in three-body configurations. Thus for 3 elements, 27 entries would be required, etc. @@ -254,7 +254,7 @@ in the tutorial folder. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`pair sw/3b/table ` +:doc:`pair_coeff `, :doc:`pair sw/angle/table ` ---------- From 64d67f7604479649e7b0d2d05251c56fcaf283f8 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:12:13 +0200 Subject: [PATCH 045/159] Update pair_sw_angle_table.rst pair_sw_angle_table.rst: minor correction --- doc/src/pair_sw_angle_table.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst index a50b7eaaf5..cc2bbba08f 100644 --- a/doc/src/pair_sw_angle_table.rst +++ b/doc/src/pair_sw_angle_table.rst @@ -1,7 +1,7 @@ .. index:: pair_style sw/angle/table pair_style sw/angle/table command -============================== +================================= Syntax """""" From f6fab8365a65655c2a2a746aaadac88d93254b5c Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:14:37 +0200 Subject: [PATCH 046/159] Update Commands_pair.rst Commands_pair.rst: update due to name change from 3b/table to threebody/table and sw/3b/table to sw/angle/table --- doc/src/Commands_pair.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 21a84a2518..f902b40b29 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -34,7 +34,6 @@ OPT. * * * - * :doc:`3b/table ` * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`airebo (io) ` @@ -270,7 +269,7 @@ OPT. * :doc:`spin/neel ` * :doc:`srp ` * :doc:`sw (giko) ` - * :doc:`sw/3b/table ` + * :doc:`sw/angle/table ` * :doc:`sw/mod (o) ` * :doc:`table (gko) ` * :doc:`table/rx (k) ` @@ -281,6 +280,7 @@ OPT. * :doc:`tersoff/table (o) ` * :doc:`tersoff/zbl (gko) ` * :doc:`thole ` + * :doc:`threebody/table ` * :doc:`tip4p/cut (o) ` * :doc:`tip4p/long (o) ` * :doc:`tip4p/long/soft (o) ` From 3a19b1eb4b9728c973f9eb78269e75387211cf08 Mon Sep 17 00:00:00 2001 From: Christoph Scherer Date: Wed, 1 Jun 2022 16:16:13 +0200 Subject: [PATCH 047/159] Update pair_style.rst pair_style.rst: update due to name changes from 3b/table to threebody/table and sw/3b/table to sw/angle/table --- doc/src/pair_style.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index d24596e2fa..7e9414cee9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -112,7 +112,6 @@ accelerated styles exist. * :doc:`hybrid/scaled ` - multiple styles of scaled superposed pairwise interactions * :doc:`zero ` - neighbor list but no interactions -* :doc:`3b/table ` - generic tabulated three-body potential * :doc:`adp ` - angular dependent potential (ADP) of Mishin * :doc:`agni ` - AGNI machine-learning potential * :doc:`airebo ` - AIREBO potential of Stuart @@ -349,7 +348,7 @@ accelerated styles exist. * :doc:`spin/neel ` - * :doc:`srp ` - * :doc:`sw ` - Stillinger-Weber 3-body potential -* :doc:`sw/3b/table ` - Stillinger-Weber potential with tabulated 3-body term +* :doc:`sw/angle/table ` - Stillinger-Weber potential with tabulated angular term * :doc:`sw/mod ` - modified Stillinger-Weber 3-body potential * :doc:`table ` - tabulated pair potential * :doc:`table/rx ` - @@ -360,6 +359,7 @@ accelerated styles exist. * :doc:`tersoff/table ` - * :doc:`tersoff/zbl ` - Tersoff/ZBL 3-body potential * :doc:`thole ` - Coulomb interactions with thole damping +* :doc:`threebody/table ` - generic tabulated three-body potential * :doc:`tip4p/cut ` - Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long ` - long-range Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long/soft ` - From e8d9bf05075df7c7fdd12d28486d0d115a16aeb2 Mon Sep 17 00:00:00 2001 From: schererc Date: Wed, 1 Jun 2022 16:30:37 +0200 Subject: [PATCH 048/159] examples/PACKAGES: renamed pair_3b_table to pair_threebody_table including all input and documentation files --- .../1-1-1.table | 0 .../1-1-2.table | 0 .../CG-CG-CG.dist.new | 0 .../CG-CG.dist.new | 0 .../README | 30 +++++++++---------- .../calculate_distributions.xml | 0 .../run.sh | 0 .../spce.3b | 0 .../spce.data | 0 .../spce.in | 6 ++-- .../spce_2.3b | 0 .../spce_2.data | 0 .../spce_2.in | 6 ++-- .../table_CG_CG.txt | 0 14 files changed, 21 insertions(+), 21 deletions(-) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/1-1-1.table (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/1-1-2.table (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/CG-CG-CG.dist.new (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/CG-CG.dist.new (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/README (66%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/calculate_distributions.xml (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/run.sh (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.3b (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.data (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce.in (83%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.3b (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.data (100%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/spce_2.in (82%) rename examples/PACKAGES/{pair_3b_table => pair_threebody_table}/table_CG_CG.txt (100%) diff --git a/examples/PACKAGES/pair_3b_table/1-1-1.table b/examples/PACKAGES/pair_threebody_table/1-1-1.table similarity index 100% rename from examples/PACKAGES/pair_3b_table/1-1-1.table rename to examples/PACKAGES/pair_threebody_table/1-1-1.table diff --git a/examples/PACKAGES/pair_3b_table/1-1-2.table b/examples/PACKAGES/pair_threebody_table/1-1-2.table similarity index 100% rename from examples/PACKAGES/pair_3b_table/1-1-2.table rename to examples/PACKAGES/pair_threebody_table/1-1-2.table diff --git a/examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new similarity index 100% rename from examples/PACKAGES/pair_3b_table/CG-CG-CG.dist.new rename to examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new diff --git a/examples/PACKAGES/pair_3b_table/CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new similarity index 100% rename from examples/PACKAGES/pair_3b_table/CG-CG.dist.new rename to examples/PACKAGES/pair_threebody_table/CG-CG.dist.new diff --git a/examples/PACKAGES/pair_3b_table/README b/examples/PACKAGES/pair_threebody_table/README similarity index 66% rename from examples/PACKAGES/pair_3b_table/README rename to examples/PACKAGES/pair_threebody_table/README index d01c00afdd..3897f80a81 100644 --- a/examples/PACKAGES/pair_3b_table/README +++ b/examples/PACKAGES/pair_threebody_table/README @@ -1,10 +1,10 @@ -Example for pair style 3b/table +Example for pair style threebody/table This example contains all required input files for the simulation of CG SPC/E water with -the user pair style 3b/table, as well as a run.sh script. +the user pair style threebody/table, as well as a run.sh script. -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_3b_table.h and pair_3b_table.cpp. +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_threebody_table.h and pair_threebody_table.cpp. Running the simulations, you will reproduce results of the following publication: @@ -16,20 +16,20 @@ The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have For a general description of the table format have a look at the documentation of this pair style. For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml. -In both cases, the parametrization has been done according to the three-body forces of the FM tabulated Stillinger-Weber (sw/3b/table) potential with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. +In both cases, the parametrization is done according to a sample system, using the three-body forces of a Stillinger-Weber potential with tabulated angular forces (sw/angle/table). These then are learned with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. -For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a three-body file (spce.3b). +For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a threebody file (spce.3b). The lammps input file contains the lines specifying the pair style and coefficients: -- pair_style hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table +- pair_style hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table - pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table -- pair_coeff * * 3b/table spce.3b type - set the name of 3body file and bead type for the pair style 3b/table +- pair_coeff * * threebody/table spce.3b type - set the name of threebody file and bead type for the pair style threebody/table -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style 3b/table is only used to calculate the three-body forces. -The tabulated pair interaction is the same as in the example of the sw/3b/table pair style: examples/PACKAGES/pair_sw_3b_table +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style threebody/table is only used to calculate the three-body forces. +The tabulated pair interaction is the same as in the example of the sw/angle/table pair style: examples/PACKAGES/pair_sw_angle_table -To run the simulation, one needs an additional 3body file (spce.3b). +To run the simulation, one needs an additional threebody file (spce.3b). It has the following structure: - type - relates to keyword type in LAMMPS input file @@ -46,18 +46,18 @@ As there is only one atom type (1), the force table is symmetric and contains "M The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. You can calculate the pair distribution and compare it to the ones in the publication. -For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the three-body file (spce_2.3b). +For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the threebody file (spce_2.3b). Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2. This is done to demonstrate how to run a simulation with different atom types. Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients: -- pair_style hybrid/overlay table linear 1200 3b/table - use a combination of pair style table with 1200 linear table entries and the pair style 3b/table +- pair_style hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table - pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table -- pair_coeff * * 3b/table spce_2.3b type1 type2 - set the name of 3body file and bead type for the pair style 3b/table +- pair_coeff * * threebody/table spce_2.3b type1 type2 - set the name of threebody file and bead type for the pair style threebody/table -Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the 3body file (spce_2.3b). -For this (artificial) two-element simulation, the 3body file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2. +Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the threebody file (spce_2.3b). +For this (artificial) two-element simulation, the threebody file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2. Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table). 1-1-2.table contains exactly the force constants as 1-1-1.table. However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries. diff --git a/examples/PACKAGES/pair_3b_table/calculate_distributions.xml b/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml similarity index 100% rename from examples/PACKAGES/pair_3b_table/calculate_distributions.xml rename to examples/PACKAGES/pair_threebody_table/calculate_distributions.xml diff --git a/examples/PACKAGES/pair_3b_table/run.sh b/examples/PACKAGES/pair_threebody_table/run.sh similarity index 100% rename from examples/PACKAGES/pair_3b_table/run.sh rename to examples/PACKAGES/pair_threebody_table/run.sh diff --git a/examples/PACKAGES/pair_3b_table/spce.3b b/examples/PACKAGES/pair_threebody_table/spce.3b similarity index 100% rename from examples/PACKAGES/pair_3b_table/spce.3b rename to examples/PACKAGES/pair_threebody_table/spce.3b diff --git a/examples/PACKAGES/pair_3b_table/spce.data b/examples/PACKAGES/pair_threebody_table/spce.data similarity index 100% rename from examples/PACKAGES/pair_3b_table/spce.data rename to examples/PACKAGES/pair_threebody_table/spce.data diff --git a/examples/PACKAGES/pair_3b_table/spce.in b/examples/PACKAGES/pair_threebody_table/spce.in similarity index 83% rename from examples/PACKAGES/pair_3b_table/spce.in rename to examples/PACKAGES/pair_threebody_table/spce.in index c5b72c4f9a..2ca97708c6 100644 --- a/examples/PACKAGES/pair_3b_table/spce.in +++ b/examples/PACKAGES/pair_threebody_table/spce.in @@ -7,12 +7,12 @@ read_data spce.data #hybrid pair style consisting of #pair_style table to read in CG pair potential -#pair_style 3b/table for tabulated 3b interactions -pair_style hybrid/overlay table linear 1200 3b/table +#pair_style threebody/table for tabulated threebody interactions +pair_style hybrid/overlay table linear 1200 threebody/table #pair coefficients pair_coeff 1 1 table table_CG_CG.txt VOTCA -pair_coeff * * 3b/table spce.3b type +pair_coeff * * threebody/table spce.3b type #nvt run with nose-hoover thermostat #time coupling of 100 ts for thermostat diff --git a/examples/PACKAGES/pair_3b_table/spce_2.3b b/examples/PACKAGES/pair_threebody_table/spce_2.3b similarity index 100% rename from examples/PACKAGES/pair_3b_table/spce_2.3b rename to examples/PACKAGES/pair_threebody_table/spce_2.3b diff --git a/examples/PACKAGES/pair_3b_table/spce_2.data b/examples/PACKAGES/pair_threebody_table/spce_2.data similarity index 100% rename from examples/PACKAGES/pair_3b_table/spce_2.data rename to examples/PACKAGES/pair_threebody_table/spce_2.data diff --git a/examples/PACKAGES/pair_3b_table/spce_2.in b/examples/PACKAGES/pair_threebody_table/spce_2.in similarity index 82% rename from examples/PACKAGES/pair_3b_table/spce_2.in rename to examples/PACKAGES/pair_threebody_table/spce_2.in index 55db11b7cb..e05df5d719 100644 --- a/examples/PACKAGES/pair_3b_table/spce_2.in +++ b/examples/PACKAGES/pair_threebody_table/spce_2.in @@ -7,12 +7,12 @@ read_data spce_2.data #hybrid pair style consisting of #pair_style table to read in CG pair potential -#pair_style 3b/table for tabulated 3b interactions -pair_style hybrid/overlay table linear 1200 3b/table +#pair_style threebody/table for tabulated threebody interactions +pair_style hybrid/overlay table linear 1200 threebody/table #pair coefficients pair_coeff * * table table_CG_CG.txt VOTCA -pair_coeff * * 3b/table spce_2.3b type1 type2 +pair_coeff * * threebody/table spce_2.3b type1 type2 #nvt run with nose-hoover thermostat #time coupling of 100 ts for thermostat diff --git a/examples/PACKAGES/pair_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_threebody_table/table_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_3b_table/table_CG_CG.txt rename to examples/PACKAGES/pair_threebody_table/table_CG_CG.txt From 95a979c657e3697884e15412e8c2cfcafe88442e Mon Sep 17 00:00:00 2001 From: schererc Date: Wed, 1 Jun 2022 16:34:10 +0200 Subject: [PATCH 049/159] examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table including all input and documentation files --- .../{pair_sw_3b_table => pair_sw_angle_table}/README | 12 ++++++------ .../{pair_sw_3b_table => pair_sw_angle_table}/run.sh | 0 .../spce.data | 0 .../spce.in | 6 +++--- .../spce.sw | 0 .../table_CG_CG.txt | 0 .../table_CG_CG_CG.txt | 0 7 files changed, 9 insertions(+), 9 deletions(-) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/README (80%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/run.sh (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.data (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.in (82%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/spce.sw (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG.txt (100%) rename examples/PACKAGES/{pair_sw_3b_table => pair_sw_angle_table}/table_CG_CG_CG.txt (100%) diff --git a/examples/PACKAGES/pair_sw_3b_table/README b/examples/PACKAGES/pair_sw_angle_table/README similarity index 80% rename from examples/PACKAGES/pair_sw_3b_table/README rename to examples/PACKAGES/pair_sw_angle_table/README index 2d00030fea..54e665ff6c 100644 --- a/examples/PACKAGES/pair_sw_3b_table/README +++ b/examples/PACKAGES/pair_sw_angle_table/README @@ -1,10 +1,10 @@ -Example for pair style sw/3b/table +Example for pair style sw/angle/table This example contains all required input files for the simulation of CG SPC/E water with -the user pair style sw/3b/table, as well as a run.sh script. +the user pair style sw/angle/table, as well as a run.sh script. -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp. +To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp. Running the simulation, you will reproduce results of the following publication: @@ -22,11 +22,11 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger- The lammps input file contains the lines specifying the pair style and coefficients: -- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table +- pair_style hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table - pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table -- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table +- pair_coeff * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces. +A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces. Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero. As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential: diff --git a/examples/PACKAGES/pair_sw_3b_table/run.sh b/examples/PACKAGES/pair_sw_angle_table/run.sh similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/run.sh rename to examples/PACKAGES/pair_sw_angle_table/run.sh diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.data b/examples/PACKAGES/pair_sw_angle_table/spce.data similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/spce.data rename to examples/PACKAGES/pair_sw_angle_table/spce.data diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.in b/examples/PACKAGES/pair_sw_angle_table/spce.in similarity index 82% rename from examples/PACKAGES/pair_sw_3b_table/spce.in rename to examples/PACKAGES/pair_sw_angle_table/spce.in index 85303bf0d1..8b1ef719a6 100644 --- a/examples/PACKAGES/pair_sw_3b_table/spce.in +++ b/examples/PACKAGES/pair_sw_angle_table/spce.in @@ -9,12 +9,12 @@ read_data spce.data #hybrid pair style consisting of #pair_style table to read in CG pair potential -#pair_style sw/table for tabulated sw interactions -pair_style hybrid/overlay table linear 1200 sw/3b/table +#pair_style sw/angle/table for sw interactions with tabulated angular potential +pair_style hybrid/overlay table linear 1200 sw/angle/table #pair coefficients pair_coeff 1 1 table table_CG_CG.txt VOTCA -pair_coeff * * sw/3b/table spce.sw type +pair_coeff * * sw/angle/table spce.sw type #nvt run with nose-hoover thermostat #time coupling of 100 ts for thermostat diff --git a/examples/PACKAGES/pair_sw_3b_table/spce.sw b/examples/PACKAGES/pair_sw_angle_table/spce.sw similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/spce.sw rename to examples/PACKAGES/pair_sw_angle_table/spce.sw diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG.txt rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt diff --git a/examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_sw_3b_table/table_CG_CG_CG.txt rename to examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt From b85b3e1f4c7969548726c2440bb43bc9ffb0218b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 12:06:56 -0400 Subject: [PATCH 050/159] fix doc file names and links --- doc/src/{pair_3b_table.rst => pair_threebody_table.rst} | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) rename doc/src/{pair_3b_table.rst => pair_threebody_table.rst} (98%) diff --git a/doc/src/pair_3b_table.rst b/doc/src/pair_threebody_table.rst similarity index 98% rename from doc/src/pair_3b_table.rst rename to doc/src/pair_threebody_table.rst index 569979f78d..5e2503fc3f 100644 --- a/doc/src/pair_3b_table.rst +++ b/doc/src/pair_threebody_table.rst @@ -29,9 +29,8 @@ Description The *threebody/table* style is a pair style for generic tabulated three-body interactions. It has been developed for (coarse-grained) simulations (of water) with Kernel-based machine learning (ML) potentials -(:ref:`Scherer2 `). As for the pair style :doc:`pair_style sw -` or :doc:`pair_style sw/threebody/table `, the energy of -a system is computed as a sum over three-body terms: +(:ref:`Scherer2 `). As for many other MANYBODY package pair styles +the energy of a system is computed as a sum over three-body terms: .. math:: From 8e9071b01f00c44d41060e08d3ceb234e9ccdd47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 14:22:53 -0400 Subject: [PATCH 051/159] move and update threebody/table examples --- doc/utils/sphinx-config/false_positives.txt | 1 + .../1-1-1.table | 0 .../1-1-2.table | 0 .../README | 0 .../spce.data => manybody_table/data.spce} | 0 .../spce_2.data => manybody_table/data.spce2} | 0 examples/PACKAGES/manybody_table/in.spce | 21 ++ examples/PACKAGES/manybody_table/in.spce2 | 22 ++ .../manybody_table/log.1Jun22.spce.g++.1 | 88 +++++ .../manybody_table/log.1Jun22.spce.g++.4 | 88 +++++ .../manybody_table/log.1Jun22.spce2.g++.1 | 89 ++++++ .../manybody_table/log.1Jun22.spce2.g++.4 | 89 ++++++ .../spce.3b | 0 .../spce_2.3b => manybody_table/spce2.3b} | 0 .../table_CG_CG.txt | 0 .../pair_threebody_table/CG-CG-CG.dist.new | 63 ---- .../pair_threebody_table/CG-CG.dist.new | 301 ------------------ .../calculate_distributions.xml | 29 -- examples/PACKAGES/pair_threebody_table/run.sh | 8 - .../PACKAGES/pair_threebody_table/spce.in | 43 --- .../PACKAGES/pair_threebody_table/spce_2.in | 43 --- 21 files changed, 398 insertions(+), 487 deletions(-) rename examples/PACKAGES/{pair_threebody_table => manybody_table}/1-1-1.table (100%) rename examples/PACKAGES/{pair_threebody_table => manybody_table}/1-1-2.table (100%) rename examples/PACKAGES/{pair_threebody_table => manybody_table}/README (100%) rename examples/PACKAGES/{pair_threebody_table/spce.data => manybody_table/data.spce} (100%) rename examples/PACKAGES/{pair_threebody_table/spce_2.data => manybody_table/data.spce2} (100%) create mode 100644 examples/PACKAGES/manybody_table/in.spce create mode 100644 examples/PACKAGES/manybody_table/in.spce2 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 rename examples/PACKAGES/{pair_threebody_table => manybody_table}/spce.3b (100%) rename examples/PACKAGES/{pair_threebody_table/spce_2.3b => manybody_table/spce2.3b} (100%) rename examples/PACKAGES/{pair_threebody_table => manybody_table}/table_CG_CG.txt (100%) delete mode 100644 examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new delete mode 100644 examples/PACKAGES/pair_threebody_table/CG-CG.dist.new delete mode 100644 examples/PACKAGES/pair_threebody_table/calculate_distributions.xml delete mode 100755 examples/PACKAGES/pair_threebody_table/run.sh delete mode 100644 examples/PACKAGES/pair_threebody_table/spce.in delete mode 100644 examples/PACKAGES/pair_threebody_table/spce_2.in diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 36efbe5e45..667d988433 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3220,6 +3220,7 @@ statvolt stdin stdio stdlib +stdout steelblue Stegailov Steinbach diff --git a/examples/PACKAGES/pair_threebody_table/1-1-1.table b/examples/PACKAGES/manybody_table/1-1-1.table similarity index 100% rename from examples/PACKAGES/pair_threebody_table/1-1-1.table rename to examples/PACKAGES/manybody_table/1-1-1.table diff --git a/examples/PACKAGES/pair_threebody_table/1-1-2.table b/examples/PACKAGES/manybody_table/1-1-2.table similarity index 100% rename from examples/PACKAGES/pair_threebody_table/1-1-2.table rename to examples/PACKAGES/manybody_table/1-1-2.table diff --git a/examples/PACKAGES/pair_threebody_table/README b/examples/PACKAGES/manybody_table/README similarity index 100% rename from examples/PACKAGES/pair_threebody_table/README rename to examples/PACKAGES/manybody_table/README diff --git a/examples/PACKAGES/pair_threebody_table/spce.data b/examples/PACKAGES/manybody_table/data.spce similarity index 100% rename from examples/PACKAGES/pair_threebody_table/spce.data rename to examples/PACKAGES/manybody_table/data.spce diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.data b/examples/PACKAGES/manybody_table/data.spce2 similarity index 100% rename from examples/PACKAGES/pair_threebody_table/spce_2.data rename to examples/PACKAGES/manybody_table/data.spce2 diff --git a/examples/PACKAGES/manybody_table/in.spce b/examples/PACKAGES/manybody_table/in.spce new file mode 100644 index 0000000000..6c6c6f2050 --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce @@ -0,0 +1,21 @@ +units real +atom_style atomic + +# data file with one atom type +read_data data.spce + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 diff --git a/examples/PACKAGES/manybody_table/in.spce2 b/examples/PACKAGES/manybody_table/in.spce2 new file mode 100644 index 0000000000..c8656c105f --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce2 @@ -0,0 +1,22 @@ +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 + diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 new file mode 100644 index 0000000000..3489ad5d7a --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 @@ -0,0 +1,88 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with one atom type +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337645 + 500 295.346 -5436.0896 0 -4556.5996 778.73307 + 600 293.14671 -5422.6082 0 -4549.6673 -148.64256 + 700 307.63238 -5465.187 0 -4549.1103 285.18556 + 800 313.16537 -5466.4124 0 -4533.8594 489.99301 + 900 303.42954 -5506.3208 0 -4602.7595 360.05608 + 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 +Loop time of 5.12079 on 1 procs for 1000 steps with 1000 atoms + +Performance: 33.745 ns/day, 0.711 hours/ns, 195.282 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8109 | 4.8109 | 4.8109 | 0.0 | 93.95 +Neigh | 0.27061 | 0.27061 | 0.27061 | 0.0 | 5.28 +Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.39 +Output | 0.00020325 | 0.00020325 | 0.00020325 | 0.0 | 0.00 +Modify | 0.011643 | 0.011643 | 0.011643 | 0.0 | 0.23 +Other | | 0.007324 | | | 0.14 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5900 ave 5900 max 5900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191126 ave 191126 max 191126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382252 ave 382252 max 382252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382252 +Ave neighs/atom = 382.252 +Neighbor list builds = 27 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 new file mode 100644 index 0000000000..e5985ae51e --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 @@ -0,0 +1,88 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with one atom type +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337642 + 500 295.346 -5436.0896 0 -4556.5996 778.73304 + 600 293.14648 -5422.6082 0 -4549.6681 -148.67071 + 700 307.6975 -5465.3018 0 -4549.0312 287.70203 + 800 314.09436 -5467.6073 0 -4532.2879 522.73489 + 900 300.85843 -5503.7551 0 -4607.85 491.78041 + 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 +Loop time of 1.45119 on 4 procs for 1000 steps with 1000 atoms + +Performance: 119.075 ns/day, 0.202 hours/ns, 689.091 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2376 | 1.256 | 1.2833 | 1.5 | 86.55 +Neigh | 0.06865 | 0.06984 | 0.071283 | 0.4 | 4.81 +Comm | 0.084664 | 0.1133 | 0.13329 | 5.4 | 7.81 +Output | 0.0001668 | 0.00034177 | 0.00086454 | 0.0 | 0.02 +Modify | 0.0069024 | 0.0071705 | 0.0074503 | 0.3 | 0.49 +Other | | 0.004489 | | | 0.31 + +Nlocal: 250 ave 257 max 240 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 3488.75 ave 3504 max 3478 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 47828 ave 49169 max 45782 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +FullNghs: 95656 ave 98253 max 91425 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 382624 +Ave neighs/atom = 382.624 +Neighbor list builds = 27 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 new file mode 100644 index 0000000000..12503118e0 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337645 + 500 295.346 -5436.0896 0 -4556.5996 778.73307 + 600 293.14671 -5422.6082 0 -4549.6673 -148.64256 + 700 307.63238 -5465.187 0 -4549.1103 285.18556 + 800 313.16537 -5466.4124 0 -4533.8594 489.99301 + 900 303.42954 -5506.3208 0 -4602.7595 360.05608 + 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 +Loop time of 5.16704 on 1 procs for 1000 steps with 1000 atoms + +Performance: 33.443 ns/day, 0.718 hours/ns, 193.534 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8574 | 4.8574 | 4.8574 | 0.0 | 94.01 +Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 5.23 +Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.39 +Output | 0.0002118 | 0.0002118 | 0.0002118 | 0.0 | 0.00 +Modify | 0.011792 | 0.011792 | 0.011792 | 0.0 | 0.23 +Other | | 0.007409 | | | 0.14 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5900 ave 5900 max 5900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191126 ave 191126 max 191126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382252 ave 382252 max 382252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382252 +Ave neighs/atom = 382.252 +Neighbor list builds = 27 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 new file mode 100644 index 0000000000..23f3348c34 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.002 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337642 + 500 295.346 -5436.0896 0 -4556.5996 778.73304 + 600 293.14648 -5422.6082 0 -4549.6681 -148.67071 + 700 307.6975 -5465.3018 0 -4549.0312 287.70203 + 800 314.09436 -5467.6073 0 -4532.2879 522.73489 + 900 300.85843 -5503.7551 0 -4607.85 491.78041 + 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 +Loop time of 1.4686 on 4 procs for 1000 steps with 1000 atoms + +Performance: 117.663 ns/day, 0.204 hours/ns, 680.919 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2491 | 1.2757 | 1.3162 | 2.3 | 86.87 +Neigh | 0.06817 | 0.069468 | 0.071025 | 0.5 | 4.73 +Comm | 0.069929 | 0.11236 | 0.14069 | 8.1 | 7.65 +Output | 0.00016417 | 0.00050711 | 0.0015318 | 0.0 | 0.03 +Modify | 0.0057514 | 0.0061681 | 0.0066503 | 0.5 | 0.42 +Other | | 0.004366 | | | 0.30 + +Nlocal: 250 ave 257 max 240 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 3488.75 ave 3504 max 3478 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 47828 ave 49169 max 45782 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +FullNghs: 95656 ave 98253 max 91425 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 382624 +Ave neighs/atom = 382.624 +Neighbor list builds = 27 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pair_threebody_table/spce.3b b/examples/PACKAGES/manybody_table/spce.3b similarity index 100% rename from examples/PACKAGES/pair_threebody_table/spce.3b rename to examples/PACKAGES/manybody_table/spce.3b diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.3b b/examples/PACKAGES/manybody_table/spce2.3b similarity index 100% rename from examples/PACKAGES/pair_threebody_table/spce_2.3b rename to examples/PACKAGES/manybody_table/spce2.3b diff --git a/examples/PACKAGES/pair_threebody_table/table_CG_CG.txt b/examples/PACKAGES/manybody_table/table_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_threebody_table/table_CG_CG.txt rename to examples/PACKAGES/manybody_table/table_CG_CG.txt diff --git a/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new deleted file mode 100644 index 7009d77ec6..0000000000 --- a/examples/PACKAGES/pair_threebody_table/CG-CG-CG.dist.new +++ /dev/null @@ -1,63 +0,0 @@ -0 0 i -0.05 0 i -0.1 0 i -0.15 0 i -0.2 0 i -0.25 0 i -0.3 0 i -0.35 0 i -0.4 0 i -0.45 0 i -0.5 0 i -0.55 0 i -0.6 0 i -0.65 0 i -0.7 0.001948589708 i -0.75 0.04587304938 i -0.8 0.2676063199 i -0.85 0.5482844291 i -0.9 0.6484744166 i -0.95 0.6004903951 i -1 0.4988389653 i -1.05 0.4309630905 i -1.1 0.4329116802 i -1.15 0.4468765731 i -1.2 0.4768361398 i -1.25 0.4997320689 i -1.3 0.5256320738 i -1.35 0.5270935161 i -1.4 0.5542925807 i -1.45 0.5859571635 i -1.5 0.5850640599 i -1.55 0.5951317734 i -1.6 0.6080411802 i -1.65 0.6103145349 i -1.7 0.6252537226 i -1.75 0.6264715912 i -1.8 0.6312618742 i -1.85 0.6111264472 i -1.9 0.5870938408 i -1.95 0.5864443109 i -2 0.5615186009 i -2.05 0.5516944611 i -2.1 0.5181624799 i -2.15 0.5016806586 i -2.2 0.4791906857 i -2.25 0.4356721823 i -2.3 0.4166734326 i -2.35 0.4014906711 i -2.4 0.3701508533 i -2.45 0.3518016336 i -2.5 0.32533329 i -2.55 0.3129922219 i -2.6 0.2849812448 i -2.65 0.2464965981 i -2.7 0.2347238686 i -2.75 0.1968887518 i -2.8 0.1679846711 i -2.85 0.1487423477 i -2.9 0.115372749 i -2.95 0.0894727441 i -3 0.0654401377 i -3.05 0.04424922462 i -3.1 0.02127210431 i diff --git a/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new b/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new deleted file mode 100644 index 20086f12e2..0000000000 --- a/examples/PACKAGES/pair_threebody_table/CG-CG.dist.new +++ /dev/null @@ -1,301 +0,0 @@ -0 0 i -0.05 0 i -0.1 0 i -0.15 0 i -0.2 0 i -0.25 0 i -0.3 0 i -0.35 0 i -0.4 0 i -0.45 0 i -0.5 0 i -0.55 0 i -0.6 0 i -0.65 0 i -0.7 0 i -0.75 0 i -0.8 0 i -0.85 0 i -0.9 0 i -0.95 0 i -1 0 i -1.05 0 i -1.1 0 i -1.15 0 i -1.2 0 i -1.25 0 i -1.3 0 i -1.35 0 i -1.4 0 i -1.45 0 i -1.5 0 i -1.55 0 i -1.6 0 i -1.65 0 i -1.7 0 i -1.75 0 i -1.8 0 i -1.85 0 i -1.9 0 i -1.95 0 i -2 0 i -2.05 0 i -2.1 0 i -2.15 0 i -2.2 0 i -2.25 0 i -2.3 0 i -2.35 0 i -2.4 0 i -2.45 0.006868969636 i -2.5 0.06691209899 i -2.55 0.3369686231 i -2.6 1.016837547 i -2.65 1.941722496 i -2.7 2.810156047 i -2.75 3.109238091 i -2.8 2.992426567 i -2.85 2.654848044 i -2.9 2.142463942 i -2.95 1.78347485 i -3 1.474515791 i -3.05 1.214450999 i -3.1 1.145558566 i -3.15 1.05605496 i -3.2 0.9416308652 i -3.25 0.9061891875 i -3.3 0.8518932332 i -3.35 0.8345267201 i -3.4 0.7974243251 i -3.45 0.7759630924 i -3.5 0.8025159274 i -3.55 0.7814715757 i -3.6 0.8367247283 i -3.65 0.8466756241 i -3.7 0.8260987595 i -3.75 0.8875703499 i -3.8 0.8908815678 i -3.85 0.8893512455 i -3.9 0.9034838101 i -3.95 0.975136055 i -4 0.9693174253 i -4.05 0.9333220268 i -4.1 0.9786753242 i -4.15 1.02432124 i -4.2 0.9877232079 i -4.25 1.042558817 i -4.3 1.016224537 i -4.35 1.041869238 i -4.4 1.064875454 i -4.45 1.028884843 i -4.5 1.030581768 i -4.55 1.048458215 i -4.6 1.089257872 i -4.65 1.094290276 i -4.7 1.084997348 i -4.75 1.070629827 i -4.8 1.084744429 i -4.85 1.082526933 i -4.9 1.06079278 i -4.95 1.0471637 i -5 1.062609545 i -5.05 1.040979202 i -5.1 1.030405966 i -5.15 1.010273278 i -5.2 1.023613984 i -5.25 0.9909597269 i -5.3 1.015757348 i -5.35 1.006532346 i -5.4 0.9437414066 i -5.45 0.961407175 i -5.5 0.9391385986 i -5.55 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i -8.1 0.9696011841 i -8.15 0.9612879559 i -8.2 0.9740415393 i -8.25 0.9570782131 i -8.3 0.970292395 i -8.35 0.9968930245 i -8.4 1.002925264 i -8.45 0.9971135902 i -8.5 0.9944668799 i -8.55 0.9901215978 i -8.6 0.9963226014 i -8.65 1.002471928 i -8.7 0.9972859678 i -8.75 1.000461709 i -8.8 1.007456373 i -8.85 0.9975337886 i -8.9 1.006881375 i -8.95 1.003898668 i -9 1.01939082 i -9.05 1.027863733 i -9.1 1.0126874 i -9.15 1.002986797 i -9.2 1.014592881 i -9.25 0.996218997 i -9.3 1.01434386 i -9.35 1.009318782 i -9.4 1.002409715 i -9.45 1.00752861 i -9.5 1.003738731 i -9.55 1.00546252 i -9.6 1.004475552 i -9.65 1.01401835 i -9.7 0.9999605344 i -9.75 0.9928909486 i -9.8 0.9909424428 i -9.85 0.9900750302 i -9.9 0.9919391121 i -9.95 0.9982970715 i -10 0.9898116624 i -10.05 0.9900764439 i -10.1 0.9969278915 i -10.15 0.9995371762 i -10.2 0.9830245195 i -10.25 0.9985185237 i -10.3 1.011778325 i -10.35 0.987729726 i -10.4 0.9792899029 i -10.45 1.005757012 i -10.5 1.011427913 i -10.55 1.01826943 i 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0.9982555554 i -13.05 0.9907591011 i -13.1 0.9928898602 i -13.15 0.9995581937 i -13.2 1.004068838 i -13.25 1.001772811 i -13.3 1.002046922 i -13.35 1.000603255 i -13.4 1.011323585 i -13.45 1.009060732 i -13.5 1.013946339 i -13.55 1.005578858 i -13.6 0.9982940357 i -13.65 1.003923923 i -13.7 1.010292528 i -13.75 1.004609556 i -13.8 0.9928580994 i -13.85 1.003973204 i -13.9 0.99837917 i -13.95 0.9980455921 i -14 0.9986529903 i -14.05 0.9917965086 i -14.1 1.00095185 i -14.15 0.9970089013 i -14.2 0.997098635 i -14.25 0.9980037804 i -14.3 1.013908132 i -14.35 1.001934888 i -14.4 1.006664102 i -14.45 0.991726169 i -14.5 0.9912580833 i -14.55 1.008190614 i -14.6 0.9970967502 i -14.65 0.9958736094 i -14.7 0.9903643889 i -14.75 0.9965217067 i -14.8 0.998001776 i -14.85 1.000587917 i -14.9 0.9950512374 i -14.95 0.9958385369 i -15 1.001436413 i diff --git a/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml b/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml deleted file mode 100644 index f2510d4f21..0000000000 --- a/examples/PACKAGES/pair_threebody_table/calculate_distributions.xml +++ /dev/null @@ -1,29 +0,0 @@ - - - grid - - - - - CG-CG - 1 - 1 - 0.0 - 15.0 - 0.05 - - - - - - CG-CG-CG - 1 - 1 - 1 - 1 - 0.0 - 3.1 - 0.05 - 3.7 - - diff --git a/examples/PACKAGES/pair_threebody_table/run.sh b/examples/PACKAGES/pair_threebody_table/run.sh deleted file mode 100755 index c87c01e23e..0000000000 --- a/examples/PACKAGES/pair_threebody_table/run.sh +++ /dev/null @@ -1,8 +0,0 @@ -#! /bin/bash -e - -#run the LAMMPS simulation of the first part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table) -lmp < spce.in > spce.out - -#run the LAMMPS simulation of the second part of the tutorial (needs a current LAMMPS version compiled with the user pair_style 3b/table) -lmp < spce_2.in > spce_2.out - diff --git a/examples/PACKAGES/pair_threebody_table/spce.in b/examples/PACKAGES/pair_threebody_table/spce.in deleted file mode 100644 index 2ca97708c6..0000000000 --- a/examples/PACKAGES/pair_threebody_table/spce.in +++ /dev/null @@ -1,43 +0,0 @@ -log none - -units real -atom_style atomic - -read_data spce.data - -#hybrid pair style consisting of -#pair_style table to read in CG pair potential -#pair_style threebody/table for tabulated threebody interactions -pair_style hybrid/overlay table linear 1200 threebody/table - -#pair coefficients -pair_coeff 1 1 table table_CG_CG.txt VOTCA -pair_coeff * * threebody/table spce.3b type - -#nvt run with nose-hoover thermostat -#time coupling of 100 ts for thermostat -#target T is 300 K -fix 1 all nvt temp 300.0 300.0 200.0 - -#create initial velocities -velocity all create 300 432567 dist uniform -#remove center of mass linear momentum -velocity all zero linear - -#remove center of mass linear momentum every 1000 time steps in each cartesian direction -fix remove all momentum 1000 linear 1 1 1 - -#timestep of 2 fs -timestep 2.0 - -#print out thermodynamic info every 100 ts -thermo 100 - -#run 10000 ts -run 10000 - -#write out dump file every 10 ts for 100000 ts -dump 2 all custom 10 spce.dump id type x y z fx fy fz -run 100000 - -undump 2 diff --git a/examples/PACKAGES/pair_threebody_table/spce_2.in b/examples/PACKAGES/pair_threebody_table/spce_2.in deleted file mode 100644 index e05df5d719..0000000000 --- a/examples/PACKAGES/pair_threebody_table/spce_2.in +++ /dev/null @@ -1,43 +0,0 @@ -log none - -units real -atom_style atomic - -read_data spce_2.data - -#hybrid pair style consisting of -#pair_style table to read in CG pair potential -#pair_style threebody/table for tabulated threebody interactions -pair_style hybrid/overlay table linear 1200 threebody/table - -#pair coefficients -pair_coeff * * table table_CG_CG.txt VOTCA -pair_coeff * * threebody/table spce_2.3b type1 type2 - -#nvt run with nose-hoover thermostat -#time coupling of 100 ts for thermostat -#target T is 300 K -fix 1 all nvt temp 300.0 300.0 200.0 - -#create initial velocities -velocity all create 300 432567 dist uniform -#remove center of mass linear momentum -velocity all zero linear - -#remove center of mass linear momentum every 1000 time steps in each cartesian direction -fix remove all momentum 1000 linear 1 1 1 - -#timestep of 2 fs -timestep 2.0 - -#print out thermodynamic info every 100 ts -thermo 100 - -#run 10000 ts -run 10000 - -#write out dump file every 10 ts for 100000 ts -dump 2 all custom 10 spce_2.dump id type x y z fx fy fz -run 100000 - -undump 2 From edea4fa9a2fbdf660fc5df54133938c5a7c10aa9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 14:23:30 -0400 Subject: [PATCH 052/159] fix memory allocation/communication issues. avoid memory leaks. --- src/MANYBODY/pair_threebody_table.cpp | 68 ++++++++++++--------------- 1 file changed, 31 insertions(+), 37 deletions(-) diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp index 201e2a77a2..1ce68dbf69 100644 --- a/src/MANYBODY/pair_threebody_table.cpp +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -31,8 +31,6 @@ #include #include -// -#include using namespace LAMMPS_NS; using MathConst::MY_PI; @@ -205,12 +203,12 @@ void PairThreebodyTable::compute(int eflag, int vflag) void PairThreebodyTable::allocate() { allocated = 1; - int n = atom->ntypes; + int np1 = atom->ntypes + 1; - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(setflag,np1,np1,"pair:setflag"); + memory->create(cutsq,np1,np1,"pair:cutsq"); memory->create(neighshort,maxshort,"pair:neighshort"); - map = new int[n+1]; + map = new int[np1]; } /* ---------------------------------------------------------------------- @@ -234,6 +232,11 @@ void PairThreebodyTable::coeff(int narg, char **arg) // read potential file and initialize potential parameters + if (params) { + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + memory->sfree(params); + params = nullptr; + } read_file(arg[2]); setup_params(); } @@ -269,7 +272,6 @@ double PairThreebodyTable::init_one(int i, int j) void PairThreebodyTable::read_file(char *file) { - memory->sfree(params); params = nullptr; nparams = maxparam = 0; @@ -325,21 +327,17 @@ void PairThreebodyTable::read_file(char *file) params[nparams].cut = values.next_double(); // read parameters of angle table - std::string tablename_string = values.next_string(); - params[nparams].tablenamelength = tablename_string.length()+1; - memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename"); - for (int x = 0; x < params[nparams].tablenamelength; ++x) { - params[nparams].tablename[x] = tablename_string[x]; - } - std::string keyword_string = values.next_string(); - params[nparams].keywordlength = keyword_string.length()+1; - memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword"); - for (int x = 0; x < params[nparams].keywordlength; ++x) { - params[nparams].keyword[x] = keyword_string[x]; - } - auto tablestyle = values.next_string(); - if (tablestyle != "linear") - error->all(FLERR,"Unknown table style {} in threebody table", tablestyle); + std::string name = values.next_string(); + params[nparams].tablenamelength = name.length()+1; + params[nparams].tablename = utils::strdup(name); + + name = values.next_string(); + params[nparams].keywordlength = name.length()+1; + params[nparams].keyword = utils::strdup(name); + + name = values.next_string(); + if (name != "linear") + error->all(FLERR,"Unknown table style {} in threebody table", name); params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -356,29 +354,25 @@ void PairThreebodyTable::read_file(char *file) MPI_Bcast(&nparams, 1, MPI_INT, 0, world); MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); - if (comm->me != 0) { - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); - } - + if (comm->me != 0) params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); // for each set of parameters, broadcast table name and keyword and read threebody table for (int m = 0; m < nparams; ++m){ if (comm->me != 0) { - memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename"); + params[m].tablename = new char[params[m].tablenamelength]; + params[m].keyword = new char[params[m].keywordlength]; } - MPI_Bcast(¶ms[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world); - if (comm->me != 0) { - memory->create(params[m].keyword, params[m].keywordlength, "params.keyword"); - } - MPI_Bcast(¶ms[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); + + MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world); + MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); // initialize threebodytable memory->create(params[m].mltable,1,"param:threebodytable"); null_table(params[m].mltable); //call read_table to read corresponding tabulated threebody file (only called by process 0) - if (comm->me == 0){ + if (comm->me == 0) { read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric); } @@ -570,7 +564,7 @@ void PairThreebodyTable::param_extract(Table *tb, char *line) } else if (word == "rmax") { tb->rmax = values.next_double(); } else { - error->one(FLERR, "Invalid keyword in angle table parameters"); + error->one(FLERR, "Invalid keyword {} in angle table parameters", word); } } } catch (TokenizerException &e) { @@ -659,11 +653,11 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) void PairThreebodyTable::free_param(Param *pm) { - // call free_table to destroy associated threebodytable + // call free_table to destroy associated threebodytables free_table(pm->mltable); // then destroy associated threebodytable - memory->sfree(pm->tablename); - memory->sfree(pm->keyword); + delete[] pm->tablename; + delete[] pm->keyword; memory->sfree(pm->mltable); } From b9b0d7207c495add938df885d5b22028939612cb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 14:24:23 -0400 Subject: [PATCH 053/159] apply clang-format --- src/MANYBODY/pair_threebody_table.cpp | 385 ++++++++++++-------------- 1 file changed, 183 insertions(+), 202 deletions(-) diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp index 1ce68dbf69..14f3c261d9 100644 --- a/src/MANYBODY/pair_threebody_table.cpp +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -26,8 +26,8 @@ #include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include "table_file_reader.h" #include "potential_file_reader.h" +#include "table_file_reader.h" #include #include @@ -39,7 +39,8 @@ using MathConst::MY_PI; /* ---------------------------------------------------------------------- */ -PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr) +PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : + Pair(lmp), params(nullptr), neighshort(nullptr) { single_enable = 0; restartinfo = 0; @@ -58,7 +59,7 @@ PairThreebodyTable::~PairThreebodyTable() { if (copymode) return; - for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table memory->sfree(params); memory->destroy(elem3param); @@ -73,16 +74,16 @@ PairThreebodyTable::~PairThreebodyTable() void PairThreebodyTable::compute(int eflag, int vflag) { - int i,j,k,ii,jj,kk,inum,jnum,jnumm1; - int itype,jtype,ktype,ijparam,ijkparam; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl; - double rsq,rsq1,rsq2; - double delr1[3],delr2[3],fi[3],fj[3],fk[3]; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, k, ii, jj, kk, inum, jnum, jnumm1; + int itype, jtype, ktype, ijparam, ijkparam; + tagint itag, jtag; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl; + double rsq, rsq1, rsq2; + double delr1[3], delr2[3], fi[3], fj[3], fk[3]; + int *ilist, *jlist, *numneigh, **firstneigh; evdwl = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -94,7 +95,7 @@ void PairThreebodyTable::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - double fxtmp,fytmp,fztmp; + double fxtmp, fytmp, fztmp; // loop over full neighbor list of my atoms @@ -120,7 +121,7 @@ void PairThreebodyTable::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = map[type[j]]; ijparam = elem3param[itype][jtype][jtype]; @@ -129,16 +130,16 @@ void PairThreebodyTable::compute(int eflag, int vflag) } else { neighshort[numshort++] = j; if (numshort >= maxshort) { - maxshort += maxshort/2; - memory->grow(neighshort,maxshort,"pair:neighshort"); + maxshort += maxshort / 2; + memory->grow(neighshort, maxshort, "pair:neighshort"); } } jtag = tag[j]; if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; + if ((itag + jtag) % 2 == 0) continue; } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; + if ((itag + jtag) % 2 == 1) continue; } else { if (x[j][2] < ztmp) continue; if (x[j][2] == ztmp && x[j][1] < ytmp) continue; @@ -157,12 +158,12 @@ void PairThreebodyTable::compute(int eflag, int vflag) delr1[0] = x[j][0] - xtmp; delr1[1] = x[j][1] - ytmp; delr1[2] = x[j][2] - ztmp; - rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + rsq1 = delr1[0] * delr1[0] + delr1[1] * delr1[1] + delr1[2] * delr1[2]; - double fjxtmp,fjytmp,fjztmp; + double fjxtmp, fjytmp, fjztmp; fjxtmp = fjytmp = fjztmp = 0.0; - for (kk = jj+1; kk < numshort; kk++) { + for (kk = jj + 1; kk < numshort; kk++) { k = neighshort[kk]; ktype = map[type[k]]; ijkparam = elem3param[itype][jtype][ktype]; @@ -170,9 +171,9 @@ void PairThreebodyTable::compute(int eflag, int vflag) delr2[0] = x[k][0] - xtmp; delr2[1] = x[k][1] - ytmp; delr2[2] = x[k][2] - ztmp; - rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + rsq2 = delr2[0] * delr2[0] + delr2[1] * delr2[1] + delr2[2] * delr2[2]; - threebody(¶ms[ijkparam],rsq1,rsq2,delr1,delr2,fi,fj,fk,eflag,evdwl); + threebody(¶ms[ijkparam], rsq1, rsq2, delr1, delr2, fi, fj, fk, eflag, evdwl); fxtmp += fi[0]; fytmp += fi[1]; @@ -184,7 +185,7 @@ void PairThreebodyTable::compute(int eflag, int vflag) f[k][1] += fk[1]; f[k][2] += fk[2]; - if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); + if (evflag) ev_tally3(i, j, k, evdwl, 0.0, fj, fk, delr1, delr2); } f[j][0] += fjxtmp; f[j][1] += fjytmp; @@ -205,9 +206,9 @@ void PairThreebodyTable::allocate() allocated = 1; int np1 = atom->ntypes + 1; - memory->create(setflag,np1,np1,"pair:setflag"); - memory->create(cutsq,np1,np1,"pair:cutsq"); - memory->create(neighshort,maxshort,"pair:neighshort"); + memory->create(setflag, np1, np1, "pair:setflag"); + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(neighshort, maxshort, "pair:neighshort"); map = new int[np1]; } @@ -217,7 +218,7 @@ void PairThreebodyTable::allocate() void PairThreebodyTable::settings(int narg, char ** /*arg*/) { - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); } /* ---------------------------------------------------------------------- @@ -228,12 +229,12 @@ void PairThreebodyTable::coeff(int narg, char **arg) { if (!allocated) allocate(); - map_element2type(narg-3,arg+3); + map_element2type(narg - 3, arg + 3); // read potential file and initialize potential parameters if (params) { - for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table memory->sfree(params); params = nullptr; } @@ -247,10 +248,9 @@ void PairThreebodyTable::coeff(int narg, char **arg) void PairThreebodyTable::init_style() { - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style threebody/table requires atom IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "Pair style threebody/table requires atom IDs"); if (force->newton_pair == 0) - error->all(FLERR,"Pair style threebody/table requires newton pair on"); + error->all(FLERR, "Pair style threebody/table requires newton pair on"); // need a full neighbor list @@ -263,7 +263,7 @@ void PairThreebodyTable::init_style() double PairThreebodyTable::init_one(int i, int j) { - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); return cutmax; } @@ -308,13 +308,12 @@ void PairThreebodyTable::read_file(char *file) if (nparams == maxparam) { maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); + params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params"); // make certain all addional allocated storage is initialized // to avoid false positives when checking with valgrind - memset(params + nparams, 0, DELTA*sizeof(Param)); + memset(params + nparams, 0, DELTA * sizeof(Param)); } params[nparams].ielement = ielement; @@ -328,16 +327,15 @@ void PairThreebodyTable::read_file(char *file) // read parameters of angle table std::string name = values.next_string(); - params[nparams].tablenamelength = name.length()+1; + params[nparams].tablenamelength = name.length() + 1; params[nparams].tablename = utils::strdup(name); name = values.next_string(); - params[nparams].keywordlength = name.length()+1; + params[nparams].keywordlength = name.length() + 1; params[nparams].keyword = utils::strdup(name); name = values.next_string(); - if (name != "linear") - error->all(FLERR,"Unknown table style {} in threebody table", name); + if (name != "linear") error->all(FLERR, "Unknown table style {} in threebody table", name); params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -345,7 +343,7 @@ void PairThreebodyTable::read_file(char *file) } if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0) - error->one(FLERR,"Illegal threebody/table parameters"); + error->one(FLERR, "Illegal threebody/table parameters"); nparams++; } @@ -354,42 +352,42 @@ void PairThreebodyTable::read_file(char *file) MPI_Bcast(&nparams, 1, MPI_INT, 0, world); MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); - if (comm->me != 0) params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); - MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); + if (comm->me != 0) + params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params"); + MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world); // for each set of parameters, broadcast table name and keyword and read threebody table - for (int m = 0; m < nparams; ++m){ + for (int m = 0; m < nparams; ++m) { if (comm->me != 0) { params[m].tablename = new char[params[m].tablenamelength]; params[m].keyword = new char[params[m].keywordlength]; } - + MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world); MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); // initialize threebodytable - memory->create(params[m].mltable,1,"param:threebodytable"); + memory->create(params[m].mltable, 1, "param:threebodytable"); null_table(params[m].mltable); //call read_table to read corresponding tabulated threebody file (only called by process 0) if (comm->me == 0) { - read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric); + read_table(params[m].mltable, params[m].tablename, params[m].keyword, params[m].symmetric); } // broadcast read in threebodytable to all processes - bcast_table(params[m].mltable,params[m].symmetric); + bcast_table(params[m].mltable, params[m].symmetric); // error check on table parameters - if (params[m].mltable->ninput <= 1) error->one(FLERR,"Invalid threebody table length"); + if (params[m].mltable->ninput <= 1) error->one(FLERR, "Invalid threebody table length"); } } - /* ---------------------------------------------------------------------- */ void PairThreebodyTable::setup_params() { - int i,j,k,m,n; + int i, j, k, m, n; double rtmp; // set elem3param for all triplet combinations @@ -397,24 +395,22 @@ void PairThreebodyTable::setup_params() // do not allow for ACB in place of ABC memory->destroy(elem3param); - memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param"); + memory->create(elem3param, nelements, nelements, nelements, "pair:elem3param"); for (i = 0; i < nelements; i++) for (j = 0; j < nelements; j++) for (k = 0; k < nelements; k++) { n = -1; for (m = 0; m < nparams; m++) { - if (i == params[m].ielement && j == params[m].jelement && - k == params[m].kelement) { - if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) { + if (n >= 0) error->all(FLERR, "Potential file has duplicate entry"); n = m; } } - if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + if (n < 0) error->all(FLERR, "Potential file is missing an entry"); elem3param[i][j][k] = n; } - // compute parameter values derived from inputs // set cutsq using shortcut to reduce neighbor list for accelerated @@ -426,7 +422,6 @@ void PairThreebodyTable::setup_params() params[m].cutsq = rtmp * rtmp; } - // set cutmax to max of all params cutmax = 0.0; @@ -455,40 +450,39 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s param_extract(tb, line); // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true){ - memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); - memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); - memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile"); - memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file"); - memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file"); - memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file"); - memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file"); - memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file"); - memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file"); - memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile"); + if (symmetric == true) { + memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); + memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); + memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:thetafile"); + memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file"); + memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file"); + memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file"); + memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file"); + memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file"); + memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file"); + memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile"); } // else, more (full) table entries are required - else{ - memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file"); - memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file"); - memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile"); - memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file"); - memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file"); - memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file"); - memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file"); - memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file"); - memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file"); - memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile"); + else { + memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file"); + memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file"); + memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile"); + memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file"); + memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file"); + memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file"); + memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file"); + memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file"); + memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file"); + memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile"); } - // read threebody table values from file int cerror = 0; reader.skip_line(); // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true){ - for (int i = 0; i < tb->ninput*tb->ninput*(tb->ninput+1); i++) { + if (symmetric == true) { + for (int i = 0; i < tb->ninput * tb->ninput * (tb->ninput + 1); i++) { line = reader.next_line(11); try { ValueTokenizer values(line); @@ -507,9 +501,8 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s ++cerror; } } - } - else{ - for (int i = 0; i < 2*tb->ninput*tb->ninput*tb->ninput; i++) { + } else { + for (int i = 0; i < 2 * tb->ninput * tb->ninput * tb->ninput; i++) { line = reader.next_line(11); try { ValueTokenizer values(line); @@ -576,7 +569,6 @@ void PairThreebodyTable::param_extract(Table *tb, char *line) if (tb->rmax == 0.0) error->one(FLERR, "threebodytable parameters did not set rmax"); } - /* ---------------------------------------------------------------------- broadcast read-in table info from proc 0 to other procs this function communicates these values in Table: @@ -585,68 +577,69 @@ void PairThreebodyTable::param_extract(Table *tb, char *line) void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) { - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); int me; MPI_Comm_rank(world, &me); if (me > 0) { // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true){ - memory->create(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r12file"); - memory->create(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:r13file"); - memory->create(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:thetafile"); - memory->create(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f11file"); - memory->create(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f12file"); - memory->create(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f21file"); - memory->create(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f22file"); - memory->create(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f31file"); - memory->create(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:f32file"); - memory->create(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),"mltable:efile"); + if (symmetric == true) { + memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); + memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); + memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), + "mltable:thetafile"); + memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file"); + memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file"); + memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file"); + memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file"); + memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file"); + memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file"); + memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile"); } // else, more (full) table entries are required - else{ - memory->create(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r12file"); - memory->create(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:r13file"); - memory->create(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:thetafile"); - memory->create(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f11file"); - memory->create(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f12file"); - memory->create(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f21file"); - memory->create(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f22file"); - memory->create(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f31file"); - memory->create(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,"mltable:f32file"); - memory->create(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,"mltable:efile"); + else { + memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file"); + memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file"); + memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile"); + memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file"); + memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file"); + memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file"); + memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file"); + memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file"); + memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file"); + memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile"); } } // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true){ - MPI_Bcast(tb->r12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->r13file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->thetafile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f11file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f12file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f21file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f22file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f31file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->f32file,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput*tb->ninput*(tb->ninput+1),MPI_DOUBLE,0,world); + if (symmetric == true) { + MPI_Bcast(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); } // else, more (full) table entries are required - else{ - MPI_Bcast(tb->r12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->r13file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->thetafile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f11file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f12file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f21file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f22file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f31file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->f32file,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,2*tb->ninput*tb->ninput*tb->ninput,MPI_DOUBLE,0,world); + else { + MPI_Bcast(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); } - MPI_Bcast(&tb->rmin,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rmax,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->rmin, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->rmax, 1, MPI_DOUBLE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -692,91 +685,79 @@ void PairThreebodyTable::null_table(Table *tb) calculate potential u and force f at angle x ------------------------------------------------------------------------- */ -void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, double &f12, - double &f21, double &f22, double &f31, double &f32, double &u) +void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, + double &f12, double &f21, double &f22, double &f31, double &f32, + double &u) { - int i,itable,nr12,nr13,ntheta; - double dr,dtheta; - dr = (pm->mltable->rmax - pm->mltable->rmin)/(pm->mltable->ninput-1); - dtheta = (180.0-0.0)/(pm->mltable->ninput*2); + int i, itable, nr12, nr13, ntheta; + double dr, dtheta; + dr = (pm->mltable->rmax - pm->mltable->rmin) / (pm->mltable->ninput - 1); + dtheta = (180.0 - 0.0) / (pm->mltable->ninput * 2); //lookup scheme // if it is a symmetric threebody interaction, less table entries are required - if (pm->symmetric == true){ - nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r12 == (pm->mltable->rmin - 0.5*dr)){ - nr12 = 0; - } - nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r13 == (pm->mltable->rmin - 0.5*dr)){ - nr13 = 0; - } + if (pm->symmetric == true) { + nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } nr13 -= nr12; - ntheta = (theta-0.00000001)/dtheta; - if (theta == 180.0){ - ntheta = 79; - } + ntheta = (theta - 0.00000001) / dtheta; + if (theta == 180.0) { ntheta = 79; } itable = 0; - for (i=0; imltable->ninput-i); - } + for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); } itable += nr13; - itable *= (pm->mltable->ninput*2); + itable *= (pm->mltable->ninput * 2); itable += ntheta; } else { // else, more (full) table entries are required - nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r12 == (pm->mltable->rmin - 0.5*dr)){ - nr12 = 0; - } - nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr; - if (r13 == (pm->mltable->rmin - 0.5*dr)){ - nr13 = 0; - } - ntheta = (theta-0.00000001)/dtheta; - if (theta == 180.0){ - ntheta = 79; - } - itable = nr12*(pm->mltable->ninput); + nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } + ntheta = (theta - 0.00000001) / dtheta; + if (theta == 180.0) { ntheta = 79; } + itable = nr12 * (pm->mltable->ninput); itable += nr13; - itable *= (pm->mltable->ninput*2); + itable *= (pm->mltable->ninput * 2); itable += ntheta; } - f11=pm->mltable->f11file[itable]; - f12=pm->mltable->f12file[itable]; - f21=pm->mltable->f21file[itable]; - f22=pm->mltable->f22file[itable]; - f31=pm->mltable->f31file[itable]; - f32=pm->mltable->f32file[itable]; - u=pm->mltable->efile[itable]; + f11 = pm->mltable->f11file[itable]; + f12 = pm->mltable->f12file[itable]; + f21 = pm->mltable->f21file[itable]; + f22 = pm->mltable->f22file[itable]; + f31 = pm->mltable->f31file[itable]; + f32 = pm->mltable->f32file[itable]; + u = pm->mltable->efile[itable]; } /* ---------------------------------------------------------------------- */ -void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, double *delr2, - double *fi, double *fj, double *fk, int eflag, double &eng) +void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, + double *delr2, double *fi, double *fj, double *fk, int eflag, + double &eng) { - double r12,r13,theta,rinv,cs; + double r12, r13, theta, rinv, cs; - double f11,f12,f21,f22,f31,f32,u,temp; + double f11, f12, f21, f22, f31, f32, u, temp; bool swapped; double dr; - dr = (paramijk->mltable->rmax - paramijk->mltable->rmin)/(paramijk->mltable->ninput-1); + dr = (paramijk->mltable->rmax - paramijk->mltable->rmin) / (paramijk->mltable->ninput - 1); //if swap indices or not swapped = false; r12 = sqrt(rsq1); r13 = sqrt(rsq2); - rinv = 1.0/(r12*r13); - cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv; + rinv = 1.0 / (r12 * r13); + cs = (delr1[0] * delr2[0] + delr1[1] * delr2[1] + delr1[2] * delr2[2]) * rinv; //compute angle between r12 and r13 in degrees - theta = acos(cs)*180.0/MY_PI; + theta = acos(cs) * 180.0 / MY_PI; //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons - if (r12 > r13){ + if (r12 > r13) { temp = r12; r12 = r13; r13 = temp; @@ -787,17 +768,17 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax - if ((r12 >= (paramijk->mltable->rmin - 0.5*dr)) && - (r13 <= (paramijk->mltable->rmax + 0.5*dr)) && - (r13 >= (paramijk->mltable->rmin - 0.5*dr)) && - (r13 <= (paramijk->mltable->rmax + 0.5*dr)) ){ + if ((r12 >= (paramijk->mltable->rmin - 0.5 * dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5 * dr)) && + (r13 >= (paramijk->mltable->rmin - 0.5 * dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5 * dr))) { uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u); - } else{ + } else { f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0; } // if the indices have been swapped, swap them back - if (swapped == true){ + if (swapped == true) { temp = r12; r12 = r13; r13 = temp; @@ -812,17 +793,17 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do f32 = -temp; } - fi[0] = delr1[0]*f11+delr2[0]*f12; - fi[1] = delr1[1]*f11+delr2[1]*f12; - fi[2] = delr1[2]*f11+delr2[2]*f12; + fi[0] = delr1[0] * f11 + delr2[0] * f12; + fi[1] = delr1[1] * f11 + delr2[1] * f12; + fi[2] = delr1[2] * f11 + delr2[2] * f12; - fj[0] = delr1[0]*f21+(delr2[0]-delr1[0])*f22; - fj[1] = delr1[1]*f21+(delr2[1]-delr1[1])*f22; - fj[2] = delr1[2]*f21+(delr2[2]-delr1[2])*f22; + fj[0] = delr1[0] * f21 + (delr2[0] - delr1[0]) * f22; + fj[1] = delr1[1] * f21 + (delr2[1] - delr1[1]) * f22; + fj[2] = delr1[2] * f21 + (delr2[2] - delr1[2]) * f22; - fk[0] = delr2[0]*f31+(delr2[0]-delr1[0])*f32; - fk[1] = delr2[1]*f31+(delr2[1]-delr1[1])*f32; - fk[2] = delr2[2]*f31+(delr2[2]-delr1[2])*f32; + fk[0] = delr2[0] * f31 + (delr2[0] - delr1[0]) * f32; + fk[1] = delr2[1] * f31 + (delr2[1] - delr1[1]) * f32; + fk[2] = delr2[2] * f31 + (delr2[2] - delr1[2]) * f32; if (eflag) eng = u; } From 8a055fdcfa3121b4fbba915b4563e66811997ea9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 15:04:07 -0400 Subject: [PATCH 054/159] merge with third manybody table example and provide updated log files --- examples/PACKAGES/manybody_table/README | 101 +- examples/PACKAGES/manybody_table/in.spce_sw | 20 + .../manybody_table/log.1Jun22.spce.g++.1 | 16 +- .../manybody_table/log.1Jun22.spce.g++.4 | 18 +- .../manybody_table/log.1Jun22.spce2.g++.1 | 18 +- .../manybody_table/log.1Jun22.spce2.g++.4 | 20 +- .../manybody_table/log.1Jun22.spce_sw.g++.1 | 87 ++ .../manybody_table/log.1Jun22.spce_sw.g++.4 | 87 ++ .../spce.sw | 0 .../table_CG_CG_CG.txt | 0 examples/PACKAGES/pair_sw_angle_table/README | 40 - examples/PACKAGES/pair_sw_angle_table/run.sh | 5 - .../PACKAGES/pair_sw_angle_table/spce.data | 1015 -------------- examples/PACKAGES/pair_sw_angle_table/spce.in | 45 - .../pair_sw_angle_table/table_CG_CG.txt | 1203 ----------------- 15 files changed, 276 insertions(+), 2399 deletions(-) create mode 100644 examples/PACKAGES/manybody_table/in.spce_sw create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 create mode 100644 examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 rename examples/PACKAGES/{pair_sw_angle_table => manybody_table}/spce.sw (100%) rename examples/PACKAGES/{pair_sw_angle_table => manybody_table}/table_CG_CG_CG.txt (100%) delete mode 100644 examples/PACKAGES/pair_sw_angle_table/README delete mode 100755 examples/PACKAGES/pair_sw_angle_table/run.sh delete mode 100644 examples/PACKAGES/pair_sw_angle_table/spce.data delete mode 100644 examples/PACKAGES/pair_sw_angle_table/spce.in delete mode 100644 examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt diff --git a/examples/PACKAGES/manybody_table/README b/examples/PACKAGES/manybody_table/README index 3897f80a81..385695e0e0 100644 --- a/examples/PACKAGES/manybody_table/README +++ b/examples/PACKAGES/manybody_table/README @@ -1,65 +1,56 @@ -Example for pair style threebody/table +Three examples inputs for pair styles threebody/table (in.spce and +in.spce2) and sw/angle/table (in.spce_sw). All inputs are for the +simulation of coarse-grained SPC/E water. +A water molecule is represented by one coarse-grained (CG) bead. -This example contains all required input files for the simulation of CG SPC/E water with -the user pair style threebody/table, as well as a run.sh script. - -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_threebody_table.h and pair_threebody_table.cpp. - -Running the simulations, you will reproduce results of the following publication: - -C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, J. Chem. Theor. Comp., 16(5):3194–3204, 2020, https://doi.org/10.1021/acs.jctc.9b01256 - -Here, a water molecule is represented by one coarse-grained (CG) bead. The example contains -two parts. -The three-body (force) tables for both parts (1-1-1.table and 1-1-2.table) have been parametrized with the kernel-based machine learning (ML) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). -For a general description of the table format have a look at the documentation of this pair style. -For a example on the parametrization, have a look at https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and +For the two threebody/table examples the three-body (force) tables are +in the files 1-1-1.table and 1-1-2.table. These have been parametrized +with the kernel-based machine learning (ML) with the VOTCA package +(https://gitlab.mpcdf.mpg.de/votca/votca). For a example on the +parametrization, have a look at +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide +and https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml. -In both cases, the parametrization is done according to a sample system, using the three-body forces of a Stillinger-Weber potential with tabulated angular forces (sw/angle/table). These then are learned with the covariant meshing technique with the settings files used in https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. -For the first part of example, the folder contains the contains the LAMMPS data file (spce.data) with the starting configuration of 1000 CG water molecules, an input file (spce.in) and a threebody file (spce.3b). +In both cases, the parametrization is done according to a sample system, +using the three-body forces of a Stillinger-Weber potential with +tabulated angular forces (sw/angle/table) (see in.spce_sw). These then +are learned with the covariant meshing technique with the settings files +used in +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. -The lammps input file contains the lines specifying the pair style and coefficients: +The first example, in.spce uses the LAMMPS data file (data.spce) with +the starting configuration of 1000 CG water molecules, and a threebody +file (spce.3b) which loads the 1-1-1.table file. -- pair_style hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table -- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table -- pair_coeff * * threebody/table spce.3b type - set the name of threebody file and bead type for the pair style threebody/table +A hybrid/overlay pair style is used to sum a tabulated pairwise +interaction (table_CG_CG.txt) with the tabulated threebody interactions. +The tabulated pair interaction is the effectively the same as in the +what is used by the in.spce_sw input using sw/angle/table pair style. -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style threebody/table is only used to calculate the three-body forces. -The tabulated pair interaction is the same as in the example of the sw/angle/table pair style: examples/PACKAGES/pair_sw_angle_table +IMPORTANT NOTE: The threebody tables are parameterized without storing +energies (the last column of the threebody table files is zero). This +is due to a current limitation of the paramerization procedure. -To run the simulation, one needs an additional threebody file (spce.3b). -It has the following structure: +This in.spce2 example uses the data.spce2 file and the threebody input +spce2.3b. This is essentially the same simulation as in in.spce only +the atom type of the first 100 CG water molecules has been changed from +1 to 2. This is done to demonstrate how to run a simulation with +different atom types. -- type - relates to keyword type in LAMMPS input file -- type - relates to keyword type in LAMMPS input file -- type - relates to keyword type in LAMMPS input file -- 3.7 - cutoff in Ang -- 1-1-1.table - name of 3-body force table -- ENTRY1 - keyword in 3-body force table for this interaction -- linear - interpolation is linear -- 12 - number of grid points in radial direction (automatically sets grid size, in this case to 1872) +For this (artificial) two-element simulation, the threebody file now +contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 +type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 +type2 type1, type2 type2 type2. Each entry has the same structure as +above. However, entries where the second and the third element are +different require a different force table (1-1-2.table) instead of +(1-1-1.table). 1-1-2.table contains exactly the force constants as +1-1-1.table. However it has to have the asymmetric structure where both +interparticle distances (r_ij and r_ik) are varied from rmin to rmax and +therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) +entries. -As there is only one atom type (1), the force table is symmetric and contains "M = N * N * (N+1)" (12 * 12 * 13 = 1872) entries. - -The LAMMPS simulation is a standard nvt simulation. A dump file is output with the positions and forces every 10 time steps. -You can calculate the pair distribution and compare it to the ones in the publication. - -For the second part of the example, have a look at the LAMMPS data file (spce_2.data), the input file (spce_2.in) and the threebody file (spce_2.3b). -Running the second part, you will in fact perform the same MD simulation as in the first part of the example. However, the atom type of the first 100 CG water molecules has been changed from 1 to 2. -This is done to demonstrate how to run a simulation with different atom types. - -Again, lammps input file (spce_2.in) contains the lines specifying the pair style and coefficients: - -- pair_style hybrid/overlay table linear 1200 threebody/table - use a combination of pair style table with 1200 linear table entries and the pair style threebody/table -- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair style table -- pair_coeff * * threebody/table spce_2.3b type1 type2 - set the name of threebody file and bead type for the pair style threebody/table - -Now, the atom type 1 is mapped to the element type1 and the atom type 2 is mapped to the element type2 in the threebody file (spce_2.3b). -For this (artificial) two-element simulation, the threebody file now contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 type2 type1, type2 type2 type2. -Each entry has the same structure as above. However, entries where the second and the third element are different require a different force table (1-1-2.table) instead of (1-1-1.table). -1-1-2.table contains exactly the force constants as 1-1-1.table. -However it has to have the asymmetric structure where both interparticle distances (r_ij and r_ik) are varied from rmin to rmax and therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) entries. - -Now run the simulation. The theromodynamic output, as well as, the pair correlation function should be exactly the same as for the first part of the example. +The third example, in.spce_sw, contains the analytical twobody interactions +and replaces the threebody term of the Stillinger-Weber potential with an +angle/table style potential which is stored in the table_CG_CG_CG.txt file. diff --git a/examples/PACKAGES/manybody_table/in.spce_sw b/examples/PACKAGES/manybody_table/in.spce_sw new file mode 100644 index 0000000000..bb0a097743 --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce_sw @@ -0,0 +1,20 @@ +units real +atom_style atomic + +read_data data.spce + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 index 3489ad5d7a..ec20bd3ced 100644 --- a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 @@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes 800 313.16537 -5466.4124 0 -4533.8594 489.99301 900 303.42954 -5506.3208 0 -4602.7595 360.05608 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 -Loop time of 5.12079 on 1 procs for 1000 steps with 1000 atoms +Loop time of 5.15787 on 1 procs for 1000 steps with 1000 atoms -Performance: 33.745 ns/day, 0.711 hours/ns, 195.282 timesteps/s +Performance: 33.502 ns/day, 0.716 hours/ns, 193.879 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8109 | 4.8109 | 4.8109 | 0.0 | 93.95 -Neigh | 0.27061 | 0.27061 | 0.27061 | 0.0 | 5.28 -Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.39 -Output | 0.00020325 | 0.00020325 | 0.00020325 | 0.0 | 0.00 -Modify | 0.011643 | 0.011643 | 0.011643 | 0.0 | 0.23 -Other | | 0.007324 | | | 0.14 +Pair | 4.8428 | 4.8428 | 4.8428 | 0.0 | 93.89 +Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 5.34 +Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 0.40 +Output | 0.00020949 | 0.00020949 | 0.00020949 | 0.0 | 0.00 +Modify | 0.01198 | 0.01198 | 0.01198 | 0.0 | 0.23 +Other | | 0.007163 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 index e5985ae51e..48b37d55fe 100644 --- a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 @@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes 800 314.09436 -5467.6073 0 -4532.2879 522.73489 900 300.85843 -5503.7551 0 -4607.85 491.78041 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 -Loop time of 1.45119 on 4 procs for 1000 steps with 1000 atoms +Loop time of 1.60997 on 4 procs for 1000 steps with 1000 atoms -Performance: 119.075 ns/day, 0.202 hours/ns, 689.091 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 107.331 ns/day, 0.224 hours/ns, 621.131 timesteps/s +94.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2376 | 1.256 | 1.2833 | 1.5 | 86.55 -Neigh | 0.06865 | 0.06984 | 0.071283 | 0.4 | 4.81 -Comm | 0.084664 | 0.1133 | 0.13329 | 5.4 | 7.81 -Output | 0.0001668 | 0.00034177 | 0.00086454 | 0.0 | 0.02 -Modify | 0.0069024 | 0.0071705 | 0.0074503 | 0.3 | 0.49 -Other | | 0.004489 | | | 0.31 +Pair | 1.28 | 1.2942 | 1.3018 | 0.8 | 80.38 +Neigh | 0.069763 | 0.070222 | 0.070788 | 0.2 | 4.36 +Comm | 0.19379 | 0.20979 | 0.23226 | 3.6 | 13.03 +Output | 0.0001711 | 0.00046947 | 0.0013621 | 0.0 | 0.03 +Modify | 0.021613 | 0.030016 | 0.038718 | 4.8 | 1.86 +Other | | 0.005309 | | | 0.33 Nlocal: 250 ave 257 max 240 min Histogram: 1 0 0 0 0 1 0 0 1 1 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 index 12503118e0..d6432a1c07 100644 --- a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 @@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes 800 313.16537 -5466.4124 0 -4533.8594 489.99301 900 303.42954 -5506.3208 0 -4602.7595 360.05608 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 -Loop time of 5.16704 on 1 procs for 1000 steps with 1000 atoms +Loop time of 5.16365 on 1 procs for 1000 steps with 1000 atoms -Performance: 33.443 ns/day, 0.718 hours/ns, 193.534 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 33.465 ns/day, 0.717 hours/ns, 193.661 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8574 | 4.8574 | 4.8574 | 0.0 | 94.01 -Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 5.23 -Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.39 -Output | 0.0002118 | 0.0002118 | 0.0002118 | 0.0 | 0.00 -Modify | 0.011792 | 0.011792 | 0.011792 | 0.0 | 0.23 -Other | | 0.007409 | | | 0.14 +Pair | 4.8443 | 4.8443 | 4.8443 | 0.0 | 93.81 +Neigh | 0.27931 | 0.27931 | 0.27931 | 0.0 | 5.41 +Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 0.39 +Output | 0.00022712 | 0.00022712 | 0.00022712 | 0.0 | 0.00 +Modify | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.23 +Other | | 0.007616 | | | 0.15 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 index 23f3348c34..70fb163b67 100644 --- a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 @@ -10,7 +10,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid reading atoms ... 1000 atoms - read_data CPU = 0.002 seconds + read_data CPU = 0.004 seconds pair_style hybrid/overlay table linear 1200 threebody/table @@ -57,20 +57,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes 800 314.09436 -5467.6073 0 -4532.2879 522.73489 900 300.85843 -5503.7551 0 -4607.85 491.78041 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 -Loop time of 1.4686 on 4 procs for 1000 steps with 1000 atoms +Loop time of 1.54853 on 4 procs for 1000 steps with 1000 atoms -Performance: 117.663 ns/day, 0.204 hours/ns, 680.919 timesteps/s -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 111.590 ns/day, 0.215 hours/ns, 645.773 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2491 | 1.2757 | 1.3162 | 2.3 | 86.87 -Neigh | 0.06817 | 0.069468 | 0.071025 | 0.5 | 4.73 -Comm | 0.069929 | 0.11236 | 0.14069 | 8.1 | 7.65 -Output | 0.00016417 | 0.00050711 | 0.0015318 | 0.0 | 0.03 -Modify | 0.0057514 | 0.0061681 | 0.0066503 | 0.5 | 0.42 -Other | | 0.004366 | | | 0.30 +Pair | 1.2599 | 1.2908 | 1.3259 | 2.1 | 83.36 +Neigh | 0.069097 | 0.071294 | 0.075502 | 0.9 | 4.60 +Comm | 0.12731 | 0.15884 | 0.19196 | 5.7 | 10.26 +Output | 0.00017674 | 0.0026016 | 0.0098653 | 8.2 | 0.17 +Modify | 0.0093453 | 0.011999 | 0.014575 | 2.3 | 0.77 +Other | | 0.01295 | | | 0.84 Nlocal: 250 ave 257 max 240 min Histogram: 1 0 0 0 0 1 0 0 1 1 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 new file mode 100644 index 0000000000..e64d577fae --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 @@ -0,0 +1,87 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair sw/angle/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4572.9581 0 -3679.6093 -402.23914 + 100 286.5642 -4508.6912 0 -3655.352 -610.63256 + 200 291.59063 -4465.6368 0 -3597.3297 -218.54913 + 300 298.40301 -4460.64 0 -3572.0468 302.96636 + 400 305.99618 -4460.1128 0 -3548.9084 -68.022415 + 500 301.94233 -4440.337 0 -3541.2043 179.36975 + 600 308.95709 -4485.8412 0 -3565.8197 -95.917517 + 700 291.69015 -4489.4465 0 -3620.843 -56.044939 + 800 294.95653 -4496.904 0 -3618.5738 563.3456 + 900 295.50533 -4478.1134 0 -3598.149 89.234288 + 1000 308.63559 -4471.1612 0 -3552.0971 906.33706 +Loop time of 5.39753 on 1 procs for 1000 steps with 1000 atoms + +Performance: 32.015 ns/day, 0.750 hours/ns, 185.270 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0954 | 5.0954 | 5.0954 | 0.0 | 94.40 +Neigh | 0.26201 | 0.26201 | 0.26201 | 0.0 | 4.85 +Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 0.38 +Output | 0.00021869 | 0.00021869 | 0.00021869 | 0.0 | 0.00 +Modify | 0.011849 | 0.011849 | 0.011849 | 0.0 | 0.22 +Other | | 0.007577 | | | 0.14 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5862 ave 5862 max 5862 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191262 ave 191262 max 191262 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382524 ave 382524 max 382524 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382524 +Ave neighs/atom = 382.524 +Neighbor list builds = 26 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 new file mode 100644 index 0000000000..b439b82286 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 @@ -0,0 +1,87 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair sw/angle/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4572.9581 0 -3679.6093 -402.23914 + 100 286.5642 -4508.6912 0 -3655.352 -610.63256 + 200 291.59063 -4465.6368 0 -3597.3297 -218.54913 + 300 298.40301 -4460.64 0 -3572.0468 302.96636 + 400 305.99618 -4460.1128 0 -3548.9084 -68.022415 + 500 301.94233 -4440.337 0 -3541.2043 179.36975 + 600 308.95709 -4485.8412 0 -3565.8197 -95.917517 + 700 291.69015 -4489.4465 0 -3620.843 -56.044939 + 800 294.95653 -4496.904 0 -3618.5738 563.3456 + 900 295.50533 -4478.1134 0 -3598.149 89.234292 + 1000 308.63559 -4471.1612 0 -3552.0971 906.33708 +Loop time of 1.57073 on 4 procs for 1000 steps with 1000 atoms + +Performance: 110.012 ns/day, 0.218 hours/ns, 636.646 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3064 | 1.3347 | 1.3706 | 2.0 | 84.97 +Neigh | 0.065344 | 0.070299 | 0.07737 | 1.7 | 4.48 +Comm | 0.117 | 0.15297 | 0.18685 | 6.5 | 9.74 +Output | 0.00016937 | 0.00055648 | 0.0017097 | 0.0 | 0.04 +Modify | 0.0073414 | 0.0079027 | 0.0085343 | 0.6 | 0.50 +Other | | 0.0043 | | | 0.27 + +Nlocal: 250 ave 254 max 247 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 3473.25 ave 3490 max 3450 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 47815.5 ave 48520 max 47134 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +FullNghs: 95631 ave 97203 max 94083 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 382524 +Ave neighs/atom = 382.524 +Neighbor list builds = 26 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.sw b/examples/PACKAGES/manybody_table/spce.sw similarity index 100% rename from examples/PACKAGES/pair_sw_angle_table/spce.sw rename to examples/PACKAGES/manybody_table/spce.sw diff --git a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt b/examples/PACKAGES/manybody_table/table_CG_CG_CG.txt similarity index 100% rename from examples/PACKAGES/pair_sw_angle_table/table_CG_CG_CG.txt rename to examples/PACKAGES/manybody_table/table_CG_CG_CG.txt diff --git a/examples/PACKAGES/pair_sw_angle_table/README b/examples/PACKAGES/pair_sw_angle_table/README deleted file mode 100644 index 54e665ff6c..0000000000 --- a/examples/PACKAGES/pair_sw_angle_table/README +++ /dev/null @@ -1,40 +0,0 @@ -Example for pair style sw/angle/table - - -This example contains all required input files for the simulation of CG SPC/E water with -the user pair style sw/angle/table, as well as a run.sh script. - -To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp. - -Running the simulation, you will reproduce results of the following publication: - -C. Scherer, and D. Andrienko, Understanding three-body contributions to coarse-grained force fields, Phys. Chem. Chem. Phys, 20(34):22387–22394, 2018, http://xlink.rsc.org/?DOI=C8CP00746B - -Here, a water molecule is represented by one coarse-grained (CG) bead. -The two-body (table_CG_CG.txt) and three-body angular (table_CG_CG_CG.txt) interaction potentials have been parametrized with force-matching (FM) with the VOTCA package (https://gitlab.mpcdf.mpg.de/votca/votca). -For more details, have a look at the publication. -For a example on the parametrization, have a look at -https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide and -https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/spce/3body_sw. - -The folder contains the LAMMPS data file (spce.data) with the starting configuration -of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-Weber file (spce.sw). - -The lammps input file contains the lines specifying the pair style and coefficients: - -- pair_style hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table -- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table -- pair_coeff * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table - -A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces. -Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero. -As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential: - -- table_CG_CG_CG.txt - file name of tabulated angular potential -- VOTCA - keyword for tabulated angular potential -- linear - angular table is of linear style -- 1001 - 1001 table entries - -The LAMMPS simulation is a standard nvt simulation. -A dump file is output with the positions and forces every 10 time steps. -You can calculate the pair distribution and compare it to the one(s) in the publicattion. diff --git a/examples/PACKAGES/pair_sw_angle_table/run.sh b/examples/PACKAGES/pair_sw_angle_table/run.sh deleted file mode 100755 index 8f64855b13..0000000000 --- a/examples/PACKAGES/pair_sw_angle_table/run.sh +++ /dev/null @@ -1,5 +0,0 @@ -#! /bin/bash -e - -#run the LAMMPS simulation (needs a current LAMMPS version compiled with the user pair_style sw/table) -lmp < spce.in > spce.out - diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.data b/examples/PACKAGES/pair_sw_angle_table/spce.data deleted file mode 100644 index a56ab1b10c..0000000000 --- a/examples/PACKAGES/pair_sw_angle_table/spce.data +++ /dev/null @@ -1,1015 +0,0 @@ -Data File for CG Water - -1000 atoms -1 atom types - -0 31.0648 xlo xhi -0 31.0648 ylo yhi -0 31.0648 zlo zhi - -Masses - -1 18.0154 - -Atoms - -1 1 18.26 24.7 15.77 -2 1 12.63 1.42 27.01 -3 1 10.39 29.11 13.56 -4 1 26.47 16.64 7.23 -5 1 10.66 23.41 27.33 -6 1 19.08 3.2 21.63 -7 1 11.17 26.19 1.44 -8 1 4.61 4.04 25.72 -9 1 4.61 22.91 8.33 -10 1 30.61 22.71 25.18 -11 1 6.38 18.92 16.87 -12 1 17.83 12.53 11.09 -13 1 14.89 2.43 22.44 -14 1 28.36 30.9 26.38 -15 1 25.73 28.56 8.32 -16 1 19.61 20.22 4.43 -17 1 25.96 30.32 24.22 -18 1 14.51 17.35 16.41 -19 1 30.23 17.26 10.71 -20 1 22.68 23.23 2.3 -21 1 10.89 15.76 14.33 -22 1 1.46 20.46 12.48 -23 1 12.73 19.57 2.71 -24 1 1.21 12.02 9.88 -25 1 2.63 14.4 23.71 -26 1 16.91 20.37 4.73 -27 1 28.02 7.7 30.08 -28 1 21.22 22.47 19.66 -29 1 14.0 28.15 0.14 -30 1 19.62 19.73 1.11 -31 1 28.29 24.36 10.15 -32 1 14.05 1.1 17.64 -33 1 12.2 23.75 24.83 -34 1 24.56 26.02 13.57 -35 1 12.13 8.39 7.17 -36 1 20.47 22.28 25.02 -37 1 11.06 7.63 24.11 -38 1 6.52 22.64 30.46 -39 1 16.51 24.78 18.58 -40 1 30.18 20.56 29.19 -41 1 25.26 7.8 25.98 -42 1 20.37 4.16 3.88 -43 1 18.85 27.34 27.83 -44 1 17.72 29.84 12.78 -45 1 19.26 14.48 19.38 -46 1 29.73 4.46 4.96 -47 1 9.52 26.27 30.33 -48 1 6.55 9.25 20.32 -49 1 10.49 1.91 23.31 -50 1 17.63 1.17 14.48 -51 1 1.56 25.17 4.69 -52 1 9.08 10.39 2.29 -53 1 25.92 7.4 21.53 -54 1 25.3 5.14 28.4 -55 1 5.63 23.26 19.85 -56 1 9.6 9.85 24.85 -57 1 3.32 2.77 9.12 -58 1 28.54 15.28 22.18 -59 1 20.45 8.24 18.25 -60 1 12.86 3.73 11.61 -61 1 7.42 12.05 13.54 -62 1 1.73 28.54 25.27 -63 1 3.25 22.18 23.7 -64 1 3.27 25.38 2.24 -65 1 13.46 15.67 19.28 -66 1 31.0 6.91 13.61 -67 1 4.85 27.3 12.67 -68 1 24.48 13.52 4.98 -69 1 23.93 29.62 19.71 -70 1 5.03 13.35 19.5 -71 1 24.58 13.46 19.59 -72 1 7.42 6.82 9.03 -73 1 28.76 15.1 3.33 -74 1 12.38 17.21 6.63 -75 1 15.75 21.23 27.02 -76 1 4.58 5.06 28.19 -77 1 26.04 23.3 25.38 -78 1 30.02 7.27 9.52 -79 1 6.93 10.03 24.54 -80 1 5.61 26.93 27.34 -81 1 29.12 19.12 5.54 -82 1 18.44 27.8 14.75 -83 1 14.1 23.13 9.78 -84 1 24.12 5.55 20.72 -85 1 2.52 10.99 18.44 -86 1 1.76 6.41 21.47 -87 1 25.22 9.56 30.66 -88 1 11.87 13.25 9.12 -89 1 19.46 0.3 22.07 -90 1 28.82 12.29 11.36 -91 1 28.47 30.29 14.09 -92 1 25.51 20.94 24.33 -93 1 1.14 25.4 8.76 -94 1 1.33 27.98 3.09 -95 1 20.57 26.97 -0.04 -96 1 22.73 1.18 0.62 -97 1 19.16 16.99 30.52 -98 1 0.39 9.65 9.02 -99 1 4.41 7.21 3.22 -100 1 11.07 30.64 25.91 -101 1 7.93 25.84 26.26 -102 1 26.76 2.51 2.93 -103 1 30.8 18.15 18.49 -104 1 10.2 7.46 30.44 -105 1 4.77 20.39 26.99 -106 1 25.27 26.77 1.64 -107 1 28.51 13.99 9.33 -108 1 13.86 8.04 24.9 -109 1 30.67 29.88 23.01 -110 1 29.49 30.58 30.02 -111 1 28.74 5.08 30.95 -112 1 13.21 4.31 30.96 -113 1 5.27 3.66 5.02 -114 1 29.43 7.99 17.07 -115 1 4.19 1.37 16.63 -116 1 1.27 27.81 16.56 -117 1 30.64 5.73 25.91 -118 1 10.33 5.33 26.48 -119 1 11.56 21.77 14.77 -120 1 26.46 27.17 5.7 -121 1 14.85 25.79 8.64 -122 1 22.62 6.18 17.61 -123 1 3.45 18.53 11.84 -124 1 11.65 18.17 15.97 -125 1 23.16 17.0 1.5 -126 1 18.92 16.01 3.98 -127 1 30.05 0.25 5.23 -128 1 26.06 11.96 21.96 -129 1 16.82 2.0 10.25 -130 1 19.58 2.63 24.75 -131 1 20.09 14.75 26.62 -132 1 3.14 0.05 26.13 -133 1 4.86 11.79 12.99 -134 1 1.86 11.32 28.57 -135 1 8.82 28.6 6.22 -136 1 20.85 24.68 23.87 -137 1 7.58 25.15 3.44 -138 1 23.46 9.13 8.11 -139 1 6.45 10.24 27.37 -140 1 15.06 10.35 26.71 -141 1 13.8 18.39 26.5 -142 1 5.11 7.7 5.83 -143 1 23.27 23.16 6.67 -144 1 6.33 1.31 11.37 -145 1 14.66 22.28 21.43 -146 1 7.9 8.65 0.61 -147 1 21.83 3.67 26.17 -148 1 1.41 23.66 11.09 -149 1 10.19 17.23 22.71 -150 1 29.53 27.31 23.19 -151 1 28.69 11.38 2.33 -152 1 1.07 2.97 14.53 -153 1 23.47 30.53 14.32 -154 1 1.59 18.83 14.75 -155 1 20.38 30.6 24.38 -156 1 19.81 29.95 27.9 -157 1 12.68 27.59 26.46 -158 1 20.46 9.14 29.06 -159 1 8.69 13.98 24.71 -160 1 0.72 9.29 30.28 -161 1 11.81 20.55 12.28 -162 1 23.8 13.8 9.4 -163 1 13.63 0.51 0.95 -164 1 2.33 6.68 14.95 -165 1 15.98 6.35 25.28 -166 1 7.38 14.88 18.44 -167 1 17.07 20.48 29.16 -168 1 14.53 1.49 8.4 -169 1 28.45 1.21 20.58 -170 1 0.07 5.28 29.45 -171 1 26.0 9.98 15.37 -172 1 14.56 6.91 14.46 -173 1 20.6 9.09 23.04 -174 1 26.02 4.59 0.14 -175 1 5.21 21.9 17.55 -176 1 2.44 7.72 1.47 -177 1 1.25 30.0 13.48 -178 1 27.27 23.13 14.61 -179 1 24.04 15.61 21.64 -180 1 25.13 5.24 17.43 -181 1 4.2 15.98 12.34 -182 1 26.92 13.54 12.87 -183 1 3.38 19.38 9.08 -184 1 27.75 25.03 2.15 -185 1 26.13 20.68 16.54 -186 1 8.3 14.6 13.49 -187 1 3.04 22.87 29.93 -188 1 9.5 26.41 21.23 -189 1 6.53 2.16 2.75 -190 1 6.37 29.04 2.63 -191 1 26.58 4.38 19.69 -192 1 28.44 6.56 14.66 -193 1 25.55 11.1 28.03 -194 1 25.5 18.39 28.73 -195 1 27.67 23.47 5.65 -196 1 13.69 14.81 16.17 -197 1 22.97 27.61 24.11 -198 1 2.06 18.58 30.22 -199 1 2.07 7.13 29.2 -200 1 13.0 7.26 17.76 -201 1 10.04 16.22 30.62 -202 1 6.54 9.8 17.47 -203 1 5.65 12.68 0.64 -204 1 20.84 20.25 23.02 -205 1 22.48 27.63 21.48 -206 1 15.61 22.73 5.36 -207 1 3.52 30.36 6.24 -208 1 6.38 17.25 26.36 -209 1 14.13 10.57 22.63 -210 1 10.22 25.11 3.64 -211 1 16.63 14.7 25.08 -212 1 3.51 29.69 2.76 -213 1 19.2 11.9 21.44 -214 1 30.8 23.85 14.75 -215 1 21.02 14.34 12.4 -216 1 2.75 22.13 27.29 -217 1 29.27 14.29 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1 16.33 28.86 1.39 -641 1 30.26 10.13 4.93 -642 1 14.94 29.37 4.67 -643 1 7.61 12.27 21.0 -644 1 5.31 18.92 23.16 -645 1 25.19 3.1 14.51 -646 1 8.12 21.6 9.56 -647 1 20.35 17.71 23.89 -648 1 3.39 19.78 24.7 -649 1 5.42 23.52 1.93 -650 1 29.44 5.52 23.47 -651 1 23.83 22.25 20.16 -652 1 17.93 4.41 19.13 -653 1 9.44 1.91 29.19 -654 1 29.91 23.65 12.09 -655 1 27.06 21.35 3.96 -656 1 16.28 19.92 14.78 -657 1 19.99 5.38 17.54 -658 1 14.54 21.16 7.89 -659 1 26.09 14.97 10.68 -660 1 0.63 24.05 28.89 -661 1 5.07 25.73 10.62 -662 1 6.78 8.27 29.12 -663 1 11.86 12.77 15.67 -664 1 21.83 14.26 24.49 -665 1 23.7 1.53 6.32 -666 1 28.91 27.7 13.19 -667 1 16.46 28.92 23.22 -668 1 26.22 15.29 23.65 -669 1 23.75 1.5 21.21 -670 1 4.08 23.38 11.4 -671 1 29.4 29.73 2.7 -672 1 8.94 16.2 27.64 -673 1 30.79 23.65 6.33 -674 1 27.04 17.6 10.45 -675 1 21.48 15.71 29.11 -676 1 17.68 22.29 18.33 -677 1 22.1 29.54 1.71 -678 1 16.17 27.33 3.65 -679 1 9.22 5.24 5.71 -680 1 1.81 4.91 1.83 -681 1 30.98 28.61 5.42 -682 1 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15.29 26.47 -892 1 1.72 0.72 9.92 -893 1 2.14 30.76 17.27 -894 1 17.9 15.88 1.47 -895 1 13.47 5.84 28.76 -896 1 8.96 22.14 21.0 -897 1 12.96 24.15 0.94 -898 1 26.13 23.25 8.89 -899 1 6.01 28.65 6.08 -900 1 22.88 20.21 6.1 -901 1 30.34 20.77 10.49 -902 1 12.19 28.16 10.6 -903 1 5.8 5.33 30.84 -904 1 29.83 26.29 15.91 -905 1 18.28 0.14 5.58 -906 1 1.91 17.34 5.88 -907 1 24.05 18.42 22.53 -908 1 10.82 21.55 3.57 -909 1 11.29 26.73 5.6 -910 1 21.34 14.41 3.22 -911 1 12.61 18.99 24.17 -912 1 25.02 18.6 25.9 -913 1 29.0 21.05 13.14 -914 1 17.72 27.28 30.27 -915 1 30.56 24.81 23.12 -916 1 17.09 20.05 24.02 -917 1 7.35 6.83 21.31 -918 1 3.39 22.32 21.05 -919 1 2.28 29.8 30.23 -920 1 5.29 25.66 14.8 -921 1 26.16 30.72 21.04 -922 1 21.63 6.32 11.68 -923 1 15.45 18.06 4.65 -924 1 5.76 28.33 24.04 -925 1 15.08 29.21 16.09 -926 1 18.76 6.14 6.94 -927 1 22.31 30.25 26.46 -928 1 18.49 22.04 30.93 -929 1 11.15 16.42 9.89 -930 1 4.34 7.98 30.25 -931 1 9.29 29.92 8.58 -932 1 22.97 27.09 8.04 -933 1 20.71 16.7 15.75 -934 1 30.36 7.49 5.24 -935 1 29.56 19.54 0.83 -936 1 30.71 14.04 20.91 -937 1 19.36 4.06 27.14 -938 1 23.41 10.8 2.14 -939 1 1.51 1.32 0.44 -940 1 8.16 14.39 1.63 -941 1 20.66 6.74 4.62 -942 1 20.78 26.26 3.85 -943 1 5.11 15.12 21.64 -944 1 12.53 20.03 17.67 -945 1 28.63 18.4 12.56 -946 1 1.95 21.69 8.08 -947 1 21.53 0.93 7.84 -948 1 2.69 22.51 17.17 -949 1 19.29 22.12 6.05 -950 1 23.68 2.14 11.01 -951 1 27.14 17.8 3.72 -952 1 2.22 14.81 3.31 -953 1 23.1 6.43 14.62 -954 1 0.22 12.59 3.57 -955 1 13.21 22.86 3.67 -956 1 13.45 2.1 20.14 -957 1 12.52 17.12 0.46 -958 1 3.07 27.45 9.03 -959 1 15.33 10.95 11.78 -960 1 0.05 4.26 9.75 -961 1 23.05 16.98 24.69 -962 1 16.15 16.28 6.51 -963 1 30.05 28.87 9.61 -964 1 6.67 29.5 16.95 -965 1 21.95 14.44 14.94 -966 1 22.58 22.47 30.33 -967 1 21.34 19.29 9.9 -968 1 29.31 21.79 20.79 -969 1 5.55 2.56 30.23 -970 1 25.88 3.17 22.22 -971 1 22.38 18.32 30.08 -972 1 6.27 19.24 8.86 -973 1 0.34 24.29 1.49 -974 1 20.49 24.13 0.25 -975 1 2.94 1.41 2.74 -976 1 24.88 25.38 7.35 -977 1 28.18 14.89 14.6 -978 1 7.84 30.36 4.39 -979 1 14.54 9.59 14.4 -980 1 27.63 12.3 15.83 -981 1 11.15 14.17 27.97 -982 1 25.27 20.88 8.35 -983 1 17.06 14.76 27.78 -984 1 3.9 14.79 15.06 -985 1 13.81 3.82 17.03 -986 1 28.55 24.1 26.15 -987 1 29.28 21.79 15.76 -988 1 15.05 30.12 27.83 -989 1 15.42 3.77 6.76 -990 1 22.65 12.12 11.24 -991 1 11.29 4.96 2.18 -992 1 2.15 7.43 7.57 -993 1 30.21 10.13 26.21 -994 1 24.42 22.18 4.42 -995 1 8.68 14.72 22.08 -996 1 23.1 6.9 27.1 -997 1 18.71 27.2 21.72 -998 1 14.12 12.7 30.76 -999 1 18.81 6.5 10.98 -1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/pair_sw_angle_table/spce.in b/examples/PACKAGES/pair_sw_angle_table/spce.in deleted file mode 100644 index 8b1ef719a6..0000000000 --- a/examples/PACKAGES/pair_sw_angle_table/spce.in +++ /dev/null @@ -1,45 +0,0 @@ -log none - -#SPC/E water - -units real -atom_style atomic - -read_data spce.data - -#hybrid pair style consisting of -#pair_style table to read in CG pair potential -#pair_style sw/angle/table for sw interactions with tabulated angular potential -pair_style hybrid/overlay table linear 1200 sw/angle/table - -#pair coefficients -pair_coeff 1 1 table table_CG_CG.txt VOTCA -pair_coeff * * sw/angle/table spce.sw type - -#nvt run with nose-hoover thermostat -#time coupling of 100 ts for thermostat -#target T is 300 K -fix 1 all nvt temp 300.0 300.0 200.0 - -#create initial velocities -velocity all create 300 432567 dist uniform -#remove center of mass linear momentum -velocity all zero linear - -#remove center of mass linear momentum every 1000 time steps in each cartesian direction -fix remove all momentum 1000 linear 1 1 1 - -#timestep of 2 fs -timestep 2.0 - -#print out thermodynamic info every 100 ts -thermo 100 - -#run 10000 ts -run 10000 - -#write out dump file every 10 ts for 100000 ts -dump 2 all custom 10 spce.dump id type x y z fx fy fz -run 100000 - -undump 2 diff --git a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt b/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt deleted file mode 100644 index f4ccdd4b4e..0000000000 --- a/examples/PACKAGES/pair_sw_angle_table/table_CG_CG.txt +++ /dev/null @@ -1,1203 +0,0 @@ -VOTCA -N 1200 R 0.010000 12.000000 - -1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 -2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 -3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 -4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 -5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16 -6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16 -7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15 -8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15 -9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15 -10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15 -11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15 -12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15 -13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15 -14 1.4000000000e-01 2.4726581000e+14 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-1.8421787100e-04 -1170 1.1700000000e+01 -1.2510893210e-05 -2.1616290120e-04 -1171 1.1710000000e+01 -1.0294430290e-05 -2.3233687030e-04 -1172 1.1720000000e+01 -7.9678780230e-06 -2.3227402260e-04 -1173 1.1730000000e+01 -5.6486954130e-06 -2.3150892740e-04 -1174 1.1740000000e+01 -3.4322545090e-06 -2.1621802220e-04 -1175 1.1750000000e+01 -1.3934204810e-06 -1.9466108350e-04 -1176 1.1760000000e+01 4.1185956270e-07 -1.6850313820e-04 -1177 1.1770000000e+01 1.9449594820e-06 -1.3936779990e-04 -1178 1.1780000000e+01 3.1829692270e-06 -1.0873702930e-04 -1179 1.1790000000e+01 4.1170826780e-06 -7.7937096740e-05 -1180 1.1800000000e+01 4.7509787070e-06 -4.8134899120e-05 -1181 1.1810000000e+01 5.0991788260e-06 -2.0329557190e-05 -1182 1.1820000000e+01 5.1853377300e-06 4.6534024350e-06 -1183 1.1830000000e+01 5.0405482780e-06 2.6153287390e-05 -1184 1.1840000000e+01 4.7017245850e-06 4.3667703640e-05 -1185 1.1850000000e+01 4.2099998780e-06 5.6852853570e-05 -1186 1.1860000000e+01 3.6091206690e-06 6.5520030940e-05 -1187 1.1870000000e+01 2.9438377600e-06 6.8044387790e-05 -1188 1.1880000000e+01 2.2582945630e-06 6.8005776470e-05 -1189 1.1890000000e+01 1.5944132410e-06 6.5247449720e-05 -1190 1.1900000000e+01 9.9027914890e-07 5.7253374050e-05 -1191 1.1910000000e+01 4.7794482020e-07 4.6374107540e-05 -1192 1.1920000000e+01 7.9430367210e-08 3.3872879470e-05 -1193 1.1930000000e+01 -1.9586145530e-07 2.1091406450e-05 -1194 1.1940000000e+01 -3.5038203430e-07 9.1537875640e-06 -1195 1.1950000000e+01 -3.9696232700e-07 -9.8173844310e-07 -1196 1.1960000000e+01 -3.5733509120e-07 -8.5097413050e-06 -1197 1.1970000000e+01 -2.6065437280e-07 -1.1346751290e-05 -1198 1.1980000000e+01 -1.4201270800e-07 -1.1393547340e-05 -1199 1.1990000000e+01 -4.0956496040e-08 -8.7451546660e-06 -1200 1.2000000000e+01 0.0000000000e+00 -1.0906638080e-06 From 7d31544cc25c5dc43f20b776e0aff4ec44fc4a99 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 15:04:28 -0400 Subject: [PATCH 055/159] simplify and avoid memory access and leak issues in parallel --- src/MANYBODY/pair_sw_angle_table.cpp | 53 +++++++++++++--------------- 1 file changed, 25 insertions(+), 28 deletions(-) diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp index 5da277bc05..d66a959d52 100644 --- a/src/MANYBODY/pair_sw_angle_table.cpp +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -219,10 +219,13 @@ void PairSWAngleTable::compute(int eflag, int vflag) void PairSWAngleTable::read_file(char *file) { - memory->sfree(params); - params = nullptr; - memory->sfree(table_params); - table_params = nullptr; + if (params) { + for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table + memory->destroy(params); + memory->destroy(table_params); + memory->destroy(elem3param); + } + nparams = maxparam = 0; // open file on proc 0 @@ -285,22 +288,18 @@ void PairSWAngleTable::read_file(char *file) params[nparams].tol = values.next_double(); // read parameters of angle table - std::string tablename_string = values.next_string(); - table_params[nparams].tablenamelength = tablename_string.length()+1; - memory->create(table_params[nparams].tablename, table_params[nparams].tablenamelength, "table_params.tablename"); - for (int i = 0; i < table_params[nparams].tablenamelength; ++i) { - table_params[nparams].tablename[i] = tablename_string[i]; - } - std::string keyword_string = values.next_string(); - table_params[nparams].keywordlength = keyword_string.length()+1; - memory->create(table_params[nparams].keyword, table_params[nparams].keywordlength, "table_params.keyword"); - for (int i = 0; i < table_params[nparams].keywordlength; ++i) { - table_params[nparams].keyword[i] = keyword_string[i]; - } - auto tablestyle = values.next_string(); - if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR; - else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE; - else error->all(FLERR,"Unknown table style {} of angle table file", tablestyle); + std::string name = values.next_string(); + table_params[nparams].tablenamelength = name.length()+1; + table_params[nparams].tablename = utils::strdup(name); + + name = values.next_string(); + table_params[nparams].keywordlength = name.length()+1; + table_params[nparams].keyword = utils::strdup(name); + + name = values.next_string(); + if (name == "linear") table_params[nparams].tabstyle = LINEAR; + else if (name == "spline") table_params[nparams].tabstyle = SPLINE; + else error->all(FLERR,"Unknown table style {} of angle table file", name); table_params[nparams].tablength = values.next_int(); } catch (TokenizerException &e) { @@ -333,13 +332,11 @@ void PairSWAngleTable::read_file(char *file) // for each set of parameters, broadcast table name and keyword and read angle table for (int m = 0; m < nparams; ++m){ if (comm->me != 0) { - memory->create(table_params[m].tablename, table_params[m].tablenamelength, "table_params.tablename"); + table_params[m].tablename = new char[table_params[m].tablenamelength]; + table_params[m].keyword = new char[table_params[m].keywordlength]; } - MPI_Bcast(&table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world); - if (comm->me != 0) { - memory->create(table_params[m].keyword, table_params[m].keywordlength, "table_params.keyword"); - } - MPI_Bcast(&table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world); + MPI_Bcast(table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world); + MPI_Bcast(table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world); // initialize angtable memory->create(table_params[m].angtable,1,"table_params:angtable"); @@ -618,8 +615,8 @@ void PairSWAngleTable::free_param(ParamTable *pm) // call free_table to destroy associated angle table free_table(pm->angtable); // then destroy associated angle table - memory->sfree(pm->keyword); - memory->sfree(pm->tablename); + delete[] pm->keyword; + delete[] pm->tablename; memory->sfree(pm->angtable); } From 217b07020452f55c6fc5d4014ccb51640858c581 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 15:31:49 -0400 Subject: [PATCH 056/159] add unit tests --- unittest/force-styles/tests/1-1-1.table | 1875 +++++++++ unittest/force-styles/tests/1-1-2.table | 3459 +++++++++++++++++ .../tests/atomic-pair-sw_angle_table.yaml | 97 + .../tests/atomic-pair-threebody_table.yaml | 98 + unittest/force-styles/tests/spce.sw | 18 + unittest/force-styles/tests/spce2.3b | 71 + unittest/force-styles/tests/table_CG_CG.txt | 1203 ++++++ .../force-styles/tests/table_CG_CG_CG.txt | 1004 +++++ 8 files changed, 7825 insertions(+) create mode 100644 unittest/force-styles/tests/1-1-1.table create mode 100644 unittest/force-styles/tests/1-1-2.table create mode 100644 unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml create mode 100644 unittest/force-styles/tests/atomic-pair-threebody_table.yaml create mode 100644 unittest/force-styles/tests/spce.sw create mode 100644 unittest/force-styles/tests/spce2.3b create mode 100644 unittest/force-styles/tests/table_CG_CG.txt create mode 100644 unittest/force-styles/tests/table_CG_CG_CG.txt diff --git a/unittest/force-styles/tests/1-1-1.table b/unittest/force-styles/tests/1-1-1.table new file mode 100644 index 0000000000..76d8f8a9ec --- /dev/null +++ b/unittest/force-styles/tests/1-1-1.table @@ -0,0 +1,1875 @@ +ENTRY1 +N 12 rmin 2.55 rmax 3.65 + +1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8 0.0 +2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95 0.0 +3 2.55 2.55 18.75 -394.167 -243.287 394.167 1722.21 243.287 -1722.21 0.0 +4 2.55 2.55 26.25 -218.789 -127.402 218.789 560.206 127.402 -560.206 0.0 +5 2.55 2.55 33.75 -104.252 -59.5774 104.252 156.639 59.5774 -156.639 0.0 +6 2.55 2.55 41.25 -41.0722 -24.6716 41.072 36.4446 24.6716 -36.4446 0.0 +7 2.55 2.55 48.75 -12.357 -8.38061 12.3571 7.1117 8.38062 -7.1117 0.0 +8 2.55 2.55 56.25 -2.29912 -1.68047 2.29907 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0.00140212 0.000784814 0.00329161 -0.000784826 0.0 +3454 3.65 3.65 161.25 -0.00190979 -0.00380299 0.00190977 0.000966445 0.00380303 -0.000966483 0.0 +3455 3.65 3.65 168.75 -0.00211603 -0.00404799 0.00211605 0.00107292 0.004048 -0.00107292 0.0 +3456 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757 0.0 diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml new file mode 100644 index 0000000000..b8eae7848b --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 4 May 2022 +tags: generated +date_generated: Wed Jun 1 15:17:22 2022 +epsilon: 1e-12 +skip_tests: single +prerequisites: ! | + pair sw/angle/table + pair table +pre_commands: ! | + variable units index real + variable newton_pair delete + variable newton_pair index on + shell cp ${input_dir}/table_CG_CG_CG.txt . +post_commands: ! "" +input_file: in.metal +pair_style: hybrid/overlay table linear 1200 sw/angle/table +pair_coeff: ! | + * * table ${input_dir}/table_CG_CG.txt VOTCA + * * sw/angle/table ${input_dir}/spce.sw type type +extract: ! "" +natoms: 32 +init_vdwl: 2428.9633428241673 +init_coul: 0 +init_stress: ! |2- + 2.1799808252981104e+04 2.2098847758334741e+04 1.5227317495796946e+04 5.5915487284825185e+03 4.2330141376182507e+02 -2.1635648030093221e+03 +init_forces: ! |2 + 1 -3.5272456427265922e+02 4.7896703188444229e+02 7.6160632749768567e+01 + 2 -2.2734507500176406e+01 -1.5821645847684510e+02 1.1028261572305695e+02 + 3 -3.6932223674029137e+02 1.7315628979419187e+03 -5.2288079251214720e+02 + 4 3.1116044194470057e+01 -3.1009878149268530e+01 -6.8414290700926671e+01 + 5 1.2157567668233901e+03 1.3361425827696451e+03 -2.4428700622833938e+02 + 6 2.1498603159595226e+02 1.2379258234822432e+01 -1.8192892150594932e+02 + 7 -5.8065242995364076e+02 6.3615913954340272e+02 -5.8940661342540871e+01 + 8 -2.9330102622037936e+02 -1.4478456371145094e+02 3.4992669050834974e+02 + 9 5.4581529315399578e+01 -1.0085658890730177e+02 -4.3539166606697755e+01 + 10 -7.5328757518773557e+02 -1.9208550331031577e+03 -5.9929086772884966e+02 + 11 -6.2073979508185595e+01 -9.3172505877146349e+01 8.8201736909256510e+01 + 12 5.2022495622775352e+02 -6.4668600468680108e+02 -1.8086255931588799e+01 + 13 -1.4637585277113917e+02 -2.4193749312797078e+01 -1.3497675472534843e+02 + 14 2.2785633726795228e+02 -1.4050021950202930e+02 4.2957377860079254e+02 + 15 -4.1589593903912913e+01 5.6849936807240290e+01 -5.3315771137404397e+01 + 16 5.0207265346701280e+02 -4.3553084670415353e+02 2.2270110539464073e+02 + 17 2.7243217976852867e+02 6.7842110608020960e+02 -1.8488293016613730e+02 + 18 -1.6339467540544510e+03 -8.6208840396403559e+02 -5.2809809085219297e+02 + 19 -1.8146991394127588e+03 -1.4248970633821093e+03 1.6246778777497133e+02 + 20 5.0143947854312678e+01 3.0349353798587607e+01 -7.6753179337391444e+01 + 21 1.1359392702527382e+03 6.7780617382057903e+02 -2.1777379118829096e+01 + 22 2.6318213617558456e+01 -1.1442799194941128e+02 -4.0723882345600529e+01 + 23 1.0173532367943421e+03 1.4870722398544501e+03 -3.3061556638580618e+02 + 24 1.8951324945224176e+03 1.3655558041004167e+03 6.3746947970957035e+02 + 25 2.1139286860441129e+02 -1.4343085616543428e+02 -2.4472193090284622e+02 + 26 -6.6054117554868481e+02 -1.7214679588856484e+03 1.1872792057456782e+03 + 27 3.8554823693482177e+02 -2.4263768110018356e+02 -1.4505783275426307e+01 + 28 -1.6156920382667545e+02 3.2681073686927527e+02 4.0195534333261003e+02 + 29 1.0269877810330740e+03 1.0972018261937728e+03 -4.9239365569732279e+01 + 30 -7.7183246664884393e+01 -1.1163723935859770e+02 -5.6015149765282524e+02 + 31 2.7330076741933460e+01 -6.2134053241130312e+02 3.7926314422192496e+02 + 32 -1.8451713394504984e+03 -9.7754451225108528e+02 -6.8151426644039077e+01 +run_vdwl: 2428.764401023566 +run_coul: 0 +run_stress: ! |2- + 2.1807179009069081e+04 2.2096249577665836e+04 1.5217251424717178e+04 5.5876293741471409e+03 4.2481794037948595e+02 -2.1641073132805273e+03 +run_forces: ! |2 + 1 -3.5657232205619187e+02 4.8051759317525114e+02 7.4589821279043520e+01 + 2 -2.2890330563537752e+01 -1.5847929947391452e+02 1.1057024581491029e+02 + 3 -3.7048240284136381e+02 1.7274339155425446e+03 -5.2721183867080663e+02 + 4 3.1213113517876284e+01 -3.0972108629752253e+01 -6.8362160774369471e+01 + 5 1.2131778379678060e+03 1.3324719919494626e+03 -2.4196312117000102e+02 + 6 2.1588387878389867e+02 1.2017400433555963e+01 -1.8323099068613300e+02 + 7 -5.8298397256607473e+02 6.3858638821865122e+02 -5.9272595884065503e+01 + 8 -2.9450691866540427e+02 -1.4488601302098704e+02 3.5084177622838757e+02 + 9 5.5071730152343321e+01 -1.0126346692429934e+02 -4.3948685147789718e+01 + 10 -7.4709028759946739e+02 -1.9173399004644243e+03 -5.9495231666550546e+02 + 11 -6.1959233740417524e+01 -9.3373357444258517e+01 8.7926257027673998e+01 + 12 5.2278142223716191e+02 -6.4849088771234563e+02 -1.8113808074276363e+01 + 13 -1.4714650249643290e+02 -2.5131629765603009e+01 -1.3479374072464537e+02 + 14 2.2857040301009684e+02 -1.3768541975979431e+02 4.2806018886113947e+02 + 15 -4.1477060277693703e+01 5.7115876564426109e+01 -5.3039366059682528e+01 + 16 4.9944201304657383e+02 -4.3383072035483559e+02 2.2091297501303973e+02 + 17 2.7228851840542382e+02 6.7799738753924669e+02 -1.8446508468678948e+02 + 18 -1.6336221792482595e+03 -8.5972791234834551e+02 -5.2898505983077177e+02 + 19 -1.8135957890859013e+03 -1.4238141052528933e+03 1.6225337159545035e+02 + 20 5.0092828583367634e+01 3.0471251647078265e+01 -7.6722240263741099e+01 + 21 1.1355438484696886e+03 6.7519841904221255e+02 -2.0182855479720033e+01 + 22 2.6571960650017800e+01 -1.1420696745726380e+02 -4.0529746043707348e+01 + 23 1.0263737261398123e+03 1.4932072283307180e+03 -3.2636823427367165e+02 + 24 1.8952730712010357e+03 1.3642712022544688e+03 6.3847090965522716e+02 + 25 2.1193565520738500e+02 -1.4318069871618528e+02 -2.4487119695300959e+02 + 26 -6.5812362830257700e+02 -1.7188102078185152e+03 1.1859492616184705e+03 + 27 3.8565010020982788e+02 -2.4238978364677456e+02 -1.4837594446360082e+01 + 28 -1.6123154438363622e+02 3.2723676308792528e+02 4.0126611479067810e+02 + 29 1.0251768164068674e+03 1.0954706244344939e+03 -4.9292343676448787e+01 + 30 -7.7077129341229522e+01 -1.1123357160671468e+02 -5.6043482841374544e+02 + 31 2.5726118886179297e+01 -6.2166714125994793e+02 3.8003828834174129e+02 + 32 -1.8520137417071724e+03 -9.8551285056318022e+02 -6.9301402300522653e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml new file mode 100644 index 0000000000..605f18a9a6 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 4 May 2022 +tags: generated +date_generated: Wed Jun 1 15:28:13 2022 +epsilon: 1e-05 +skip_tests: single +prerequisites: ! | + pair threebody/table + pair table +pre_commands: ! | + variable units index real + variable newton_pair delete + variable newton_pair index on + shell cp ${input_dir}/1-1-1.table . + shell cp ${input_dir}/1-1-2.table . +post_commands: ! "" +input_file: in.metal +pair_style: hybrid/overlay table linear 1200 threebody/table +pair_coeff: ! | + * * table ${input_dir}/table_CG_CG.txt VOTCA + * * threebody/table ${input_dir}/spce2.3b type1 type2 +extract: ! "" +natoms: 32 +init_vdwl: 1491.9850663210582 +init_coul: 0 +init_stress: ! |2- + 2.1388163370760823e+04 2.1664558645983379e+04 1.4729243404366314e+04 5.6495516964437775e+03 5.1637900223635859e+02 -2.2491014848350428e+03 +init_forces: ! |2 + 1 -3.4809429741393029e+02 4.6567597414239913e+02 9.4441973687110405e+01 + 2 -1.8412192720214428e+01 -1.6122507911305391e+02 1.1798397229543718e+02 + 3 -3.6959552927057359e+02 1.7366664628134174e+03 -5.2433878744101696e+02 + 4 1.9704833162904933e+01 -2.8473480842310366e+01 -7.6632873700899410e+01 + 5 1.2286660791793993e+03 1.3189646599149826e+03 -2.5750328829062335e+02 + 6 2.3230773636573508e+02 1.3236909769358112e+01 -1.6536673989911372e+02 + 7 -5.9250555047871524e+02 6.4419772822168966e+02 -7.3421471775369668e+01 + 8 -2.7993451614515635e+02 -1.3398848087050882e+02 3.4786818228776917e+02 + 9 6.0102535250319256e+01 -8.2958743522890487e+01 -4.2554780357129808e+01 + 10 -7.7091710125156442e+02 -1.9316366702146124e+03 -5.7574889508217711e+02 + 11 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3.0633168671228430e+02 3.8807838388686309e+02 + 29 1.0106463589881000e+03 1.0687745018889480e+03 -6.6861303703586529e+01 + 30 -6.0852844150139362e+01 -1.2007219497990148e+02 -5.4687005523315872e+02 + 31 2.6341847548417515e+01 -6.0380405513895437e+02 3.8656694437683996e+02 + 32 -1.8149728033842284e+03 -9.8411584459831852e+02 -2.8109959690485834e+01 +... diff --git a/unittest/force-styles/tests/spce.sw b/unittest/force-styles/tests/spce.sw new file mode 100644 index 0000000000..8b0fd70f61 --- /dev/null +++ b/unittest/force-styles/tests/spce.sw @@ -0,0 +1,18 @@ +type +type +type +1 #epsilon in kcal/mol +1 #sigma in dimensionless +3.7 # a in Ang +1.0 #lambda dimensionless +0.8 #gamma in Ang +0.0 #costheta0 dimensionless +0 #two body part A=0 +0 #two body part B=0 +0 #two body part p=0 +0 #two body part q=0 +0.0 # use the standard Stillinger-Weber cutoff +table_CG_CG_CG.txt +VOTCA +linear +1001 diff --git a/unittest/force-styles/tests/spce2.3b b/unittest/force-styles/tests/spce2.3b new file mode 100644 index 0000000000..52fcd1e5e9 --- /dev/null +++ b/unittest/force-styles/tests/spce2.3b @@ -0,0 +1,71 @@ +type1 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type1 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 + + + + + + + diff --git a/unittest/force-styles/tests/table_CG_CG.txt b/unittest/force-styles/tests/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/unittest/force-styles/tests/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 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1.78920e+02 1.9058572e+00 -1.2111194e-02 +996 1.79100e+02 1.9080222e+00 -1.1928418e-02 +997 1.79280e+02 1.9101574e+00 -1.1778874e-02 +998 1.79460e+02 1.9122686e+00 -1.1662552e-02 +999 1.79640e+02 1.9143619e+00 -1.1579483e-02 +1000 1.79820e+02 1.9164432e+00 -1.1540710e-02 +1001 1.80000e+02 1.9185186e+00 -1.1513008e-02 From b45117655e77697cff3b6ab2f687cb16208be034 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 16:13:45 -0400 Subject: [PATCH 057/159] move patch release date --- doc/lammps.1 | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 51317d8a03..cfeb23aadb 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "31 May 2022" "2022-5-31" +.TH LAMMPS "1" "2 June 2022" "2022-6-2" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 31 May 2022 +\- Molecular Dynamics Simulator. Version 2 June 2022 .SH SYNOPSIS .B lmp diff --git a/src/version.h b/src/version.h index 13ed8f12c4..60ed7ad75f 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "31 May 2022" +#define LAMMPS_VERSION "2 Jun 2022" From 4bf90988e2336d5e10fd6ed270d13ef830d201f6 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 1 Jun 2022 14:52:07 -0600 Subject: [PATCH 058/159] Fix bug when comparing equal tags --- src/KOKKOS/pair_reaxff_kokkos.cpp | 33 ++++++++++++++++++++----------- 1 file changed, 21 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 628241b8bd..7f2477adba 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -3470,6 +3470,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); const tagint itag = tag(i); const int j_start = d_bo_first[i]; const int j_end = j_start + d_bo_num[i]; @@ -3478,6 +3481,21 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, int j = d_bo_list[jj]; j &= NEIGHMASK; const tagint jtag = tag(j); + + int flag = 0; + + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) flag = 1; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) flag = 1; + } else { + if (x(j,2) < ztmp) flag = 1; + if (x(j,2) == ztmp && x(j,1) < ytmp) flag = 1; + if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) flag = 1; + } + + if (!flag) continue; + const int j_index = jj - j_start; const F_FLOAT Cdbo_i = d_Cdbo(i,j_index); const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index); @@ -3492,18 +3510,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, if (k != i) continue; const int k_index = kk - k_start; - int flag = 0; - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) flag = 1; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) flag = 1; - } - - if (flag) { - a_Cdbo(j,k_index) += Cdbo_i; - a_Cdbopi(j,k_index) += Cdbopi_i; - a_Cdbopi2(j,k_index) += Cdbopi2_i; - } + a_Cdbo(j,k_index) += Cdbo_i; + a_Cdbopi(j,k_index) += Cdbopi_i; + a_Cdbopi2(j,k_index) += Cdbopi2_i; } } } From 9f021ba4901a0d5f0286f286944d358adb7b7df3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 21:54:33 -0400 Subject: [PATCH 059/159] whitespace --- examples/PACKAGES/pace/in.pace.product | 42 ++++++++++++------------ examples/PACKAGES/pace/in.pace.recursive | 42 ++++++++++++------------ 2 files changed, 42 insertions(+), 42 deletions(-) diff --git a/examples/PACKAGES/pace/in.pace.product b/examples/PACKAGES/pace/in.pace.product index 11049ee922..1ba1fc679c 100644 --- a/examples/PACKAGES/pace/in.pace.product +++ b/examples/PACKAGES/pace/in.pace.product @@ -1,36 +1,36 @@ -# simple test of fcc Cu with ACE product +# simple test of fcc Cu with ACE product -units metal -atom_style atomic +units metal +atom_style atomic -neighbor 0.3 bin -neigh_modify every 2 delay 10 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 10 check yes -variable a equal 3.597 -lattice fcc $a -region box block 0 4 0 4 0 4 -create_box 1 box -create_atoms 1 box +variable a equal 3.597 +lattice fcc $a +region box block 0 4 0 4 0 4 +create_box 1 box +create_atoms 1 box -mass 1 26.98 +mass 1 26.98 -pair_style pace product +pair_style pace product pair_coeff * * Cu-PBE-core-rep.ace Cu velocity all create 300 8728 loop geom timestep 0.0005 -fix 1 all nve +fix 1 all nve -compute eatom all pe/atom -compute energy all reduce sum c_eatom -variable delenergy equal c_energy-pe +compute eatom all pe/atom +compute energy all reduce sum c_eatom +variable delenergy equal c_energy-pe -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press -thermo 10 +thermo 10 thermo_style custom step temp epair etotal press v_delenergy v_delpress -run 100 +run 100 diff --git a/examples/PACKAGES/pace/in.pace.recursive b/examples/PACKAGES/pace/in.pace.recursive index 1d6d9116f0..5d299fb033 100644 --- a/examples/PACKAGES/pace/in.pace.recursive +++ b/examples/PACKAGES/pace/in.pace.recursive @@ -1,36 +1,36 @@ -# simple test of fcc Cu with ACE recursive +# simple test of fcc Cu with ACE recursive -units metal -atom_style atomic +units metal +atom_style atomic -neighbor 0.3 bin -neigh_modify every 2 delay 10 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 10 check yes -variable a equal 3.597 -lattice fcc $a -region box block 0 4 0 4 0 4 -create_box 1 box -create_atoms 1 box +variable a equal 3.597 +lattice fcc $a +region box block 0 4 0 4 0 4 +create_box 1 box +create_atoms 1 box -mass 1 26.98 +mass 1 26.98 -pair_style pace recursive +pair_style pace recursive pair_coeff * * Cu-PBE-core-rep.ace Cu velocity all create 300 8728 loop geom timestep 0.0005 -fix 1 all nve +fix 1 all nve -compute eatom all pe/atom -compute energy all reduce sum c_eatom -variable delenergy equal c_energy-pe +compute eatom all pe/atom +compute energy all reduce sum c_eatom +variable delenergy equal c_energy-pe -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press -thermo 10 +thermo 10 thermo_style custom step temp epair etotal press v_delenergy v_delpress -run 100 +run 100 From 866391e8305dcea0d2b9f0603971957ec02d03e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 21:56:13 -0400 Subject: [PATCH 060/159] modify so pair style pace will work as pair style hybrid substyle --- src/ML-PACE/pair_pace.cpp | 37 +++++++++++++++++++++++-------------- 1 file changed, 23 insertions(+), 14 deletions(-) diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index caaada65d7..594ab8d153 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -146,7 +146,10 @@ void PairPACE::compute(int eflag, int vflag) // the pointer to the list of neighbors of "i" firstneigh = list->firstneigh; +#if 0 + // when using a hybrid pair style inum != nlocal if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal); +#endif // Aidan Thompson told RD (26 July 2019) that practically always holds: // inum = nlocal @@ -325,21 +328,27 @@ void PairPACE::coeff(int narg, char **arg) const int n = atom->ntypes; for (int i = 1; i <= n; i++) { - char *elemname = elemtypes[i - 1]; - int atomic_number = AtomicNumberByName_pace(elemname); - if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname); - - SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname); - if (mu != -1) { - if (comm->me == 0) - utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i, - elemname, mu); - map[i] = mu; - // set up LAMMPS atom type to ACE species mapping for ace evaluator - aceimpl->ace->element_type_mapping(i) = mu; + SPECIES_TYPE mu = -1; + char *elemname = arg[2+i]; + if (strcmp(elemname, "NULL") == 0) { + aceimpl->ace->element_type_mapping(i) = 0; + map[i] = -1; + if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i); } else { - error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname, - potential_file_name); + int atomic_number = AtomicNumberByName_pace(elemname); + if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname); + mu = aceimpl->basis_set->get_species_index_by_name(elemname); + if (mu != -1) { + if (comm->me == 0) + utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i, + elemname, mu); + map[i] = mu; + // set up LAMMPS atom type to ACE species mapping for ace evaluator + aceimpl->ace->element_type_mapping(i) = mu; + } else { + error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname, + potential_file_name); + } } } From e36620059de4d34814f69d1ca179e66d6833a8fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 22:08:35 -0400 Subject: [PATCH 061/159] simplify, apply clang-format --- src/ML-PACE/pair_pace.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 594ab8d153..20cec3529e 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -272,7 +272,7 @@ void PairPACE::settings(int narg, char **arg) recursive = false; iarg += 1; } else if (strcmp(arg[iarg], "chunksize") == 0) { - chunksize = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else error->all(FLERR, "Illegal pair_style command"); @@ -328,8 +328,7 @@ void PairPACE::coeff(int narg, char **arg) const int n = atom->ntypes; for (int i = 1; i <= n; i++) { - SPECIES_TYPE mu = -1; - char *elemname = arg[2+i]; + char *elemname = arg[2 + i]; if (strcmp(elemname, "NULL") == 0) { aceimpl->ace->element_type_mapping(i) = 0; map[i] = -1; @@ -337,7 +336,7 @@ void PairPACE::coeff(int narg, char **arg) } else { int atomic_number = AtomicNumberByName_pace(elemname); if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname); - mu = aceimpl->basis_set->get_species_index_by_name(elemname); + SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname); if (mu != -1) { if (comm->me == 0) utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i, @@ -354,7 +353,7 @@ void PairPACE::coeff(int narg, char **arg) // initialize scale factor for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { scale[i][j] = 1.0; } + for (int j = i; j <= n; j++) scale[i][j] = 1.0; } aceimpl->ace->set_basis(*aceimpl->basis_set, 1); From c028dcbdf7d02004fac4b7254d625b54cc51c673 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 22:14:04 -0400 Subject: [PATCH 062/159] small tweak --- unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 2579a3bf6c..28961cd04e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:32 2022 -epsilon: 5e-12 +epsilon: 2e-11 skip_tests: prerequisites: ! | atom full From 8e415f0c00228cc304d9dfe5186e96795b87f444 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 22:26:35 -0400 Subject: [PATCH 063/159] try to enforce QUIP submodule update strategy --- cmake/Modules/Packages/ML-QUIP.cmake | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 4db1eb1541..56221accab 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -43,6 +43,7 @@ if(DOWNLOAD_QUIP) file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}") message(STATUS "QUIP download via git requested - we will build our own") + set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT) # QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch # The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime. include(ExternalProject) From e214013a912b44aa80f8bfc550f8cde3bd073b0b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 07:53:41 -0400 Subject: [PATCH 064/159] tweak epsilon to avoid failure on FreeBSD --- unittest/force-styles/tests/fix-timestep-oneway.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml index c592517d8e..76a9d4c5a7 100644 --- a/unittest/force-styles/tests/fix-timestep-oneway.yaml +++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:59 2022 -epsilon: 7.5e-14 +epsilon: 2e-13 skip_tests: prerequisites: ! | atom full From fdc8bcfbfcf677ce32b4f734ea82ce873546df95 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jun 2022 09:03:16 -0600 Subject: [PATCH 065/159] I removed the comment attributed to me, it is now outdated. --- src/ML-PACE/pair_pace.cpp | 8 -------- 1 file changed, 8 deletions(-) diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 20cec3529e..1e77d2ee62 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -151,14 +151,6 @@ void PairPACE::compute(int eflag, int vflag) if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal); #endif - // Aidan Thompson told RD (26 July 2019) that practically always holds: - // inum = nlocal - // i = ilist(ii) < inum - // j = jlist(jj) < nall - // neighborlist contains neighbor atoms plus skin atoms, - // skin atoms can be removed by setting skin to zero but here - // they are disregarded anyway - //determine the maximum number of neighbours int max_jnum = 0; int nei = 0; From 5a4688ed44a221abb7f496e2be2ff38270098258 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jun 2022 09:05:15 -0600 Subject: [PATCH 066/159] Update pair_pace.cpp --- src/ML-PACE/pair_pace.cpp | 5 ----- 1 file changed, 5 deletions(-) diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 1e77d2ee62..56463a921e 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -146,11 +146,6 @@ void PairPACE::compute(int eflag, int vflag) // the pointer to the list of neighbors of "i" firstneigh = list->firstneigh; -#if 0 - // when using a hybrid pair style inum != nlocal - if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal); -#endif - //determine the maximum number of neighbours int max_jnum = 0; int nei = 0; From 3a1423dc489f99f0af7d9734cec99059e1861e10 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 2 Jun 2022 11:24:04 -0400 Subject: [PATCH 067/159] Update Colvars to 2022-05-24 and copy of Lepton library One bugfix for the Colvars library in the ABF method, and update of the copy of the Lepton library as per the OpenMM repository. List of relevant PR. - 483 Update Lepton via patching procedure https://github.com/Colvars/colvars/pull/483 (@giacomofiorin) - 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff https://github.com/Colvars/colvars/pull/482 (@HanatoK) --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 1490159 -> 1490159 bytes lib/colvars/Makefile.common | 22 +- lib/colvars/Makefile.lepton.deps | 22 +- lib/colvars/colvargrid.h | 20 +- lib/colvars/colvarproxy_tcl.cpp | 2 - lib/colvars/colvars_version.h | 2 +- .../include/lepton/CompiledExpression.h | 22 +- .../include/lepton/CompiledVectorExpression.h | 145 +++ .../lepton/include/lepton/CustomFunction.h | 2 +- .../lepton/include/lepton/ExpressionProgram.h | 2 +- .../include/lepton/ExpressionTreeNode.h | 8 +- lib/colvars/lepton/include/lepton/Operation.h | 2 +- .../lepton/include/lepton/ParsedExpression.h | 20 +- lib/colvars/lepton/src/CompiledExpression.cpp | 582 +++++++++-- .../lepton/src/CompiledVectorExpression.cpp | 933 ++++++++++++++++++ lib/colvars/lepton/src/ExpressionTreeNode.cpp | 48 +- lib/colvars/lepton/src/MSVC_erfc.h | 4 +- lib/colvars/lepton/src/Operation.cpp | 128 ++- lib/colvars/lepton/src/ParsedExpression.cpp | 211 ++-- lib/colvars/lepton/src/Parser.cpp | 2 +- 20 files changed, 1942 insertions(+), 235 deletions(-) create mode 100644 lib/colvars/lepton/include/lepton/CompiledVectorExpression.h create mode 100644 lib/colvars/lepton/src/CompiledVectorExpression.cpp diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 71eaee867a76a108e0a8f58333d6a2ecfb513e8d..c87ccbad75a3c8a7e0ed46c69af5b0be057fb44f 100644 GIT binary patch delta 144 zcmaF=GwS`%sD>8C7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQ7NHj57LgXw zEn<7;Fd3Rm-#8C7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQ7NHj57LgXw zEn<7;FqxQ7-#G; S+1XCPhLDo&(aXf9hyef|Fe(=S diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index a920c24958..31a93652ae 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -62,10 +62,13 @@ COLVARS_SRCS = \ colvar_neuralnetworkcompute.cpp LEPTON_SRCS = \ - lepton/src/CompiledExpression.cpp lepton/src/ExpressionTreeNode.cpp \ - lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp \ - lepton/src/Operation.cpp lepton/src/Parser.cpp - + lepton/src/CompiledExpression.cpp \ + lepton/src/CompiledVectorExpression.cpp \ + lepton/src/ExpressionProgram.cpp \ + lepton/src/ExpressionTreeNode.cpp \ + lepton/src/Operation.cpp \ + lepton/src/ParsedExpression.cpp \ + lepton/src/Parser.cpp # Allow to selectively turn off Lepton ifeq ($(COLVARS_LEPTON),no) @@ -93,4 +96,13 @@ Makefile.deps: $(COLVARS_SRCS) done include Makefile.deps -include Makefile.lepton.deps # Hand-generated + +Makefile.lepton.deps: $(LEPTON_SRCS) + @echo > $@ + @for src in $^ ; do \ + obj=`basename $$src .cpp`.o ; \ + $(CXX) $(CXXFLAGS) -MM $(LEPTON_INCFLAGS) \ + -MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \ + done + +include Makefile.lepton.deps diff --git a/lib/colvars/Makefile.lepton.deps b/lib/colvars/Makefile.lepton.deps index 93c3912384..4546339de6 100644 --- a/lib/colvars/Makefile.lepton.deps +++ b/lib/colvars/Makefile.lepton.deps @@ -1,36 +1,46 @@ -lepton/src/CompiledExpression.o: lepton/src/CompiledExpression.cpp \ + +$(COLVARS_OBJ_DIR)CompiledExpression.o: lepton/src/CompiledExpression.cpp \ lepton/include/lepton/CompiledExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h -lepton/src/ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \ +$(COLVARS_OBJ_DIR)CompiledVectorExpression.o: \ + lepton/src/CompiledVectorExpression.cpp \ + lepton/include/lepton/CompiledVectorExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h +$(COLVARS_OBJ_DIR)ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \ lepton/include/lepton/ExpressionProgram.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h \ lepton/include/lepton/ParsedExpression.h -lepton/src/ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \ +$(COLVARS_OBJ_DIR)ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/Exception.h lepton/include/lepton/Operation.h \ lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h -lepton/src/Operation.o: lepton/src/Operation.cpp \ +$(COLVARS_OBJ_DIR)Operation.o: lepton/src/Operation.cpp \ lepton/include/lepton/Operation.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ lepton/include/lepton/ExpressionTreeNode.h lepton/src/MSVC_erfc.h -lepton/src/ParsedExpression.o: lepton/src/ParsedExpression.cpp \ +$(COLVARS_OBJ_DIR)ParsedExpression.o: lepton/src/ParsedExpression.cpp \ lepton/include/lepton/ParsedExpression.h \ lepton/include/lepton/ExpressionTreeNode.h \ lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/CompiledVectorExpression.h \ lepton/include/lepton/ExpressionProgram.h \ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ lepton/include/lepton/Exception.h -lepton/src/Parser.o: lepton/src/Parser.cpp \ +$(COLVARS_OBJ_DIR)Parser.o: lepton/src/Parser.cpp \ lepton/include/lepton/Parser.h lepton/include/lepton/windowsIncludes.h \ lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ lepton/include/lepton/ExpressionTreeNode.h \ diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index e0b2ec7f03..f34c5eccab 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -1275,7 +1275,7 @@ public: inline cvm::real log_gradient_finite_diff(const std::vector &ix0, int n = 0) { - int A0, A1, A2; + cvm::real A0, A1, A2; std::vector ix = ix0; // TODO this can be rewritten more concisely with wrap_edge() @@ -1288,7 +1288,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0)) + return (cvm::logn(A1) - cvm::logn(A0)) / (widths[n] * 2.); } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge @@ -1300,7 +1300,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0)) + return (cvm::logn(A1) - cvm::logn(A0)) / (widths[n] * 2.); } } else { @@ -1313,8 +1313,8 @@ public: if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { - return (-1.5 * cvm::logn((cvm::real)A0) + 2. * cvm::logn((cvm::real)A1) - - 0.5 * cvm::logn((cvm::real)A2)) * increment / widths[n]; + return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1) + - 0.5 * cvm::logn(A2)) * increment / widths[n]; } } } @@ -1324,7 +1324,7 @@ public: inline cvm::real gradient_finite_diff(const std::vector &ix0, int n = 0) { - int A0, A1, A2; + cvm::real A0, A1, A2; std::vector ix = ix0; // FIXME this can be rewritten more concisely with wrap_edge() @@ -1337,7 +1337,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return cvm::real(A1 - A0) / (widths[n] * 2.); + return (A1 - A0) / (widths[n] * 2.); } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; @@ -1348,7 +1348,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return cvm::real(A1 - A0) / (widths[n] * 2.); + return (A1 - A0) / (widths[n] * 2.); } } else { // edge: use 2nd order derivative @@ -1357,8 +1357,8 @@ public: A0 = value(ix); ix[n] += increment; A1 = value(ix); ix[n] += increment; A2 = value(ix); - return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) - - 0.5 * cvm::real(A2)) * increment / widths[n]; + return (-1.5 * A0 + 2. * A1 + - 0.5 * A2) * increment / widths[n]; } } }; diff --git a/lib/colvars/colvarproxy_tcl.cpp b/lib/colvars/colvarproxy_tcl.cpp index 33bdc9dc38..700492f0e7 100644 --- a/lib/colvars/colvarproxy_tcl.cpp +++ b/lib/colvars/colvarproxy_tcl.cpp @@ -22,9 +22,7 @@ colvarproxy_tcl::colvarproxy_tcl() { -#ifdef COLVARS_TCL tcl_interp_ = NULL; -#endif } diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 2a1d449ab5..d2a48f8af7 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2022-05-09" +#define COLVARS_VERSION "2022-05-24" #endif diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h index c7e393e93b..84ec2eb410 100644 --- a/lib/colvars/lepton/include/lepton/CompiledExpression.h +++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h @@ -9,7 +9,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2013-2019 Stanford University and the Authors. * + * Portions copyright (c) 2013-2022 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -40,7 +40,11 @@ #include #include #ifdef LEPTON_USE_JIT - #include "asmjit.h" +#if defined(__ARM__) || defined(__ARM64__) +#include "asmjit/a64.h" +#else +#include "asmjit/x86.h" +#endif #endif namespace Lepton { @@ -52,9 +56,9 @@ class ParsedExpression; * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate * it many times as quickly as possible. You should treat it as an opaque object; none of the internal representation * is visible. - * + * * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression. - * + * * WARNING: CompiledExpression is NOT thread safe. You should never access a CompiledExpression from two threads at * the same time. */ @@ -101,9 +105,15 @@ private: std::map dummyVariables; double (*jitCode)(); #ifdef LEPTON_USE_JIT + void findPowerGroups(std::vector >& groups, std::vector >& groupPowers, std::vector& stepGroup); void generateJitCode(); - void generateSingleArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg, double (*function)(double)); - void generateTwoArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg1, asmjit::X86Xmm& arg2, double (*function)(double, double)); +#if defined(__ARM__) || defined(__ARM64__) + void generateSingleArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg, double (*function)(double)); + void generateTwoArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg1, asmjit::arm::Vec& arg2, double (*function)(double, double)); +#else + void generateSingleArgCall(asmjit::x86::Compiler& c, asmjit::x86::Xmm& dest, asmjit::x86::Xmm& arg, double (*function)(double)); + void generateTwoArgCall(asmjit::x86::Compiler& c, asmjit::x86::Xmm& dest, asmjit::x86::Xmm& arg1, asmjit::x86::Xmm& arg2, double (*function)(double, double)); +#endif std::vector constants; asmjit::JitRuntime runtime; #endif diff --git a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h new file mode 100644 index 0000000000..a9dd936750 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h @@ -0,0 +1,145 @@ +#ifndef LEPTON_VECTOR_EXPRESSION_H_ +#define LEPTON_VECTOR_EXPRESSION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2013-2022 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "ExpressionTreeNode.h" +#include "windowsIncludes.h" +#include +#include +#include +#include +#include +#include +#ifdef LEPTON_USE_JIT +#if defined(__ARM__) || defined(__ARM64__) +#include "asmjit/a64.h" +#else +#include "asmjit/x86.h" +#endif +#endif + +namespace Lepton { + +class Operation; +class ParsedExpression; + +/** + * A CompiledVectorExpression is a highly optimized representation of an expression for cases when you want to evaluate + * it many times as quickly as possible. It is similar to CompiledExpression, with the extra feature that it uses the CPU's + * vector unit (AVX on x86, NEON on ARM) to evaluate the expression for multiple sets of arguments at once. It also differs + * from CompiledExpression and ParsedExpression in using single precision rather than double precision to evaluate the expression. + * You should treat it as an opaque object; none of the internal representation is visible. + * + * A CompiledVectorExpression is created by calling createCompiledVectorExpression() on a ParsedExpression. When you create + * it, you must specify the width of the vectors on which to compute the expression. The allowed widths depend on the type of + * CPU it is running on. 4 is always allowed, and 8 is allowed on x86 processors with AVX. Call getAllowedWidths() to query + * the allowed values. + * + * WARNING: CompiledVectorExpression is NOT thread safe. You should never access a CompiledVectorExpression from two threads at + * the same time. + */ + +class LEPTON_EXPORT CompiledVectorExpression { +public: + CompiledVectorExpression(); + CompiledVectorExpression(const CompiledVectorExpression& expression); + ~CompiledVectorExpression(); + CompiledVectorExpression& operator=(const CompiledVectorExpression& expression); + /** + * Get the width of the vectors on which the expression is computed. + */ + int getWidth() const; + /** + * Get the names of all variables used by this expression. + */ + const std::set& getVariables() const; + /** + * Get a pointer to the memory location where the value of a particular variable is stored. This can be used + * to set the value of the variable before calling evaluate(). + * + * @param name the name of the variable to query + * @return a pointer to N floating point values, where N is the vector width + */ + float* getVariablePointer(const std::string& name); + /** + * You can optionally specify the memory locations from which the values of variables should be read. + * This is useful, for example, when several expressions all use the same variable. You can then set + * the value of that variable in one place, and it will be seen by all of them. The location should + * be a pointer to N floating point values, where N is the vector width. + */ + void setVariableLocations(std::map& variableLocations); + /** + * Evaluate the expression. The values of all variables should have been set before calling this. + * + * @return a pointer to N floating point values, where N is the vector width + */ + const float* evaluate() const; + /** + * Get the list of vector widths that are supported on the current processor. + */ + static const std::vector& getAllowedWidths(); +private: + friend class ParsedExpression; + CompiledVectorExpression(const ParsedExpression& expression, int width); + void compileExpression(const ExpressionTreeNode& node, std::vector >& temps, int& workspaceSize); + int findTempIndex(const ExpressionTreeNode& node, std::vector >& temps); + int width; + std::map variablePointers; + std::vector > variablesToCopy; + std::vector > arguments; + std::vector target; + std::vector operation; + std::map variableIndices; + std::set variableNames; + mutable std::vector workspace; + mutable std::vector argValues; + std::map dummyVariables; + void (*jitCode)(); +#ifdef LEPTON_USE_JIT + void findPowerGroups(std::vector >& groups, std::vector >& groupPowers, std::vector& stepGroup); + void generateJitCode(); +#if defined(__ARM__) || defined(__ARM64__) + void generateSingleArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg, float (*function)(float)); + void generateTwoArgCall(asmjit::a64::Compiler& c, asmjit::arm::Vec& dest, asmjit::arm::Vec& arg1, asmjit::arm::Vec& arg2, float (*function)(float, float)); +#else + void generateSingleArgCall(asmjit::x86::Compiler& c, asmjit::x86::Ymm& dest, asmjit::x86::Ymm& arg, float (*function)(float)); + void generateTwoArgCall(asmjit::x86::Compiler& c, asmjit::x86::Ymm& dest, asmjit::x86::Ymm& arg1, asmjit::x86::Ymm& arg2, float (*function)(float, float)); +#endif + std::vector constants; + asmjit::JitRuntime runtime; +#endif +}; + +} // namespace Lepton + +#endif /*LEPTON_VECTOR_EXPRESSION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h index fbb0ddd52a..7b6a2b6834 100644 --- a/lib/colvars/lepton/include/lepton/CustomFunction.h +++ b/lib/colvars/lepton/include/lepton/CustomFunction.h @@ -83,7 +83,7 @@ class LEPTON_EXPORT PlaceholderFunction : public CustomFunction { public: /** * Create a Placeholder function. - * + * * @param numArgs the number of arguments the function expects */ PlaceholderFunction(int numArgs) : numArgs(numArgs) { diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h index a49a9094d0..e989906288 100644 --- a/lib/colvars/lepton/include/lepton/ExpressionProgram.h +++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h @@ -67,7 +67,7 @@ public: const Operation& getOperation(int index) const; /** * Change an Operation in this program. - * + * * The Operation must have been allocated on the heap with the "new" operator. * The ExpressionProgram assumes ownership of it and will delete it when it * is no longer needed. diff --git a/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h index bf3a9a0902..dde26103cb 100644 --- a/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h +++ b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h @@ -9,7 +9,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2009 Stanford University and the Authors. * + * Portions copyright (c) 2009-2021 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -39,6 +39,7 @@ namespace Lepton { class Operation; +class ParsedExpression; /** * This class represents a node in the abstract syntax tree representation of an expression. @@ -82,11 +83,13 @@ public: */ ExpressionTreeNode(Operation* operation); ExpressionTreeNode(const ExpressionTreeNode& node); + ExpressionTreeNode(ExpressionTreeNode&& node); ExpressionTreeNode(); ~ExpressionTreeNode(); bool operator==(const ExpressionTreeNode& node) const; bool operator!=(const ExpressionTreeNode& node) const; ExpressionTreeNode& operator=(const ExpressionTreeNode& node); + ExpressionTreeNode& operator=(ExpressionTreeNode&& node); /** * Get the Operation performed by this node. */ @@ -96,8 +99,11 @@ public: */ const std::vector& getChildren() const; private: + friend class ParsedExpression; + void assignTags(std::vector& examples) const; Operation* operation; std::vector children; + mutable int tag; }; } // namespace Lepton diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h index 1ddde0b8c0..4b8969cd59 100644 --- a/lib/colvars/lepton/include/lepton/Operation.h +++ b/lib/colvars/lepton/include/lepton/Operation.h @@ -1017,7 +1017,7 @@ public: double evaluate(double* args, const std::map& variables) const { if (isIntPower) { // Integer powers can be computed much more quickly by repeated multiplication. - + int exponent = intValue; double base = args[0]; if (exponent < 0) { diff --git a/lib/colvars/lepton/include/lepton/ParsedExpression.h b/lib/colvars/lepton/include/lepton/ParsedExpression.h index d88b3d5829..6c6526e525 100644 --- a/lib/colvars/lepton/include/lepton/ParsedExpression.h +++ b/lib/colvars/lepton/include/lepton/ParsedExpression.h @@ -9,7 +9,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2009=2013 Stanford University and the Authors. * + * Portions copyright (c) 2009-2022 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -41,6 +41,7 @@ namespace Lepton { class CompiledExpression; class ExpressionProgram; +class CompiledVectorExpression; /** * This class represents the result of parsing an expression. It provides methods for working with the @@ -102,6 +103,16 @@ public: * Create a CompiledExpression that represents the same calculation as this expression. */ CompiledExpression createCompiledExpression() const; + /** + * Create a CompiledVectorExpression that allows the expression to be evaluated efficiently + * using the CPU's vector unit. + * + * @param width the width of the vectors to evaluate it on. The allowed values + * depend on the CPU. 4 is always allowed, and 8 is allowed on + * x86 processors with AVX. Call CompiledVectorExpression::getAllowedWidths() + * to query the allowed widths on the current processor. + */ + CompiledVectorExpression createCompiledVectorExpression(int width) const; /** * Create a new ParsedExpression which is identical to this one, except that the names of some * variables have been changed. @@ -113,9 +124,10 @@ public: private: static double evaluate(const ExpressionTreeNode& node, const std::map& variables); static ExpressionTreeNode preevaluateVariables(const ExpressionTreeNode& node, const std::map& variables); - static ExpressionTreeNode precalculateConstantSubexpressions(const ExpressionTreeNode& node); - static ExpressionTreeNode substituteSimplerExpression(const ExpressionTreeNode& node); - static ExpressionTreeNode differentiate(const ExpressionTreeNode& node, const std::string& variable); + static ExpressionTreeNode precalculateConstantSubexpressions(const ExpressionTreeNode& node, std::map& nodeCache); + static ExpressionTreeNode substituteSimplerExpression(const ExpressionTreeNode& node, std::map& nodeCache); + static ExpressionTreeNode differentiate(const ExpressionTreeNode& node, const std::string& variable, std::map& nodeCache); + static bool isConstant(const ExpressionTreeNode& node); static double getConstantValue(const ExpressionTreeNode& node); static ExpressionTreeNode renameNodeVariables(const ExpressionTreeNode& node, const std::map& replacements); ExpressionTreeNode rootNode; diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp index 1ad348b47d..8a0239b04f 100644 --- a/lib/colvars/lepton/src/CompiledExpression.cpp +++ b/lib/colvars/lepton/src/CompiledExpression.cpp @@ -6,7 +6,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2013-2019 Stanford University and the Authors. * + * Portions copyright (c) 2013-2022 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -84,17 +84,17 @@ CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expr void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector >& temps) { if (findTempIndex(node, temps) != -1) return; // We have already processed a node identical to this one. - + // Process the child nodes. - + vector args; for (int i = 0; i < node.getChildren().size(); i++) { compileExpression(node.getChildren()[i], temps); args.push_back(findTempIndex(node.getChildren()[i], temps)); } - + // Process this node. - + if (node.getOperation().getId() == Operation::VARIABLE) { variableIndices[node.getOperation().getName()] = (int) workspace.size(); variableNames.insert(node.getOperation().getName()); @@ -108,7 +108,7 @@ void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vecto arguments[stepIndex].push_back(0); // The value won't actually be used. We just need something there. else { // If the arguments are sequential, we can just pass a pointer to the first one. - + bool sequential = true; for (int i = 1; i < args.size(); i++) if (args[i] != args[i-1]+1) @@ -148,30 +148,28 @@ void CompiledExpression::setVariableLocations(map& variableLoca variablePointers = variableLocations; #ifdef LEPTON_USE_JIT // Rebuild the JIT code. - + if (workspace.size() > 0) generateJitCode(); -#else +#endif // Make a list of all variables we will need to copy before evaluating the expression. - + variablesToCopy.clear(); for (map::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) { map::iterator pointer = variablePointers.find(iter->first); if (pointer != variablePointers.end()) variablesToCopy.push_back(make_pair(&workspace[iter->second], pointer->second)); } -#endif } double CompiledExpression::evaluate() const { -#ifdef LEPTON_USE_JIT - return jitCode(); -#else + if (jitCode) + return jitCode(); for (int i = 0; i < variablesToCopy.size(); i++) *variablesToCopy[i].first = *variablesToCopy[i].second; // Loop over the operations and evaluate each one. - + for (int step = 0; step < operation.size(); step++) { const vector& args = arguments[step]; if (args.size() == 1) @@ -183,7 +181,6 @@ double CompiledExpression::evaluate() const { } } return workspace[workspace.size()-1]; -#endif } #ifdef LEPTON_USE_JIT @@ -192,32 +189,78 @@ static double evaluateOperation(Operation* op, double* args) { return op->evaluate(args, dummyVariables); } +void CompiledExpression::findPowerGroups(vector >& groups, vector >& groupPowers, vector& stepGroup) { + // Identify every step that raises an argument to an integer power. + + vector stepPower(operation.size(), 0); + vector stepArg(operation.size(), -1); + for (int step = 0; step < operation.size(); step++) { + Operation& op = *operation[step]; + int power = 0; + if (op.getId() == Operation::SQUARE) + power = 2; + else if (op.getId() == Operation::CUBE) + power = 3; + else if (op.getId() == Operation::POWER_CONSTANT) { + double realPower = dynamic_cast(&op)->getValue(); + if (realPower == (int) realPower) + power = (int) realPower; + } + if (power != 0) { + stepPower[step] = power; + stepArg[step] = arguments[step][0]; + } + } + + // Find groups that operate on the same argument and whose powers have the same sign. + + stepGroup.resize(operation.size(), -1); + for (int i = 0; i < operation.size(); i++) { + if (stepGroup[i] != -1) + continue; + vector group, power; + for (int j = i; j < operation.size(); j++) { + if (stepArg[i] == stepArg[j] && stepPower[i]*stepPower[j] > 0) { + stepGroup[j] = groups.size(); + group.push_back(j); + power.push_back(stepPower[j]); + } + } + groups.push_back(group); + groupPowers.push_back(power); + } +} + +#if defined(__ARM__) || defined(__ARM64__) void CompiledExpression::generateJitCode() { CodeHolder code; - code.init(runtime.getCodeInfo()); - X86Compiler c(&code); - c.addFunc(FuncSignature0()); - vector workspaceVar(workspace.size()); + code.init(runtime.environment()); + a64::Compiler c(&code); + c.addFunc(FuncSignatureT()); + vector workspaceVar(workspace.size()); for (int i = 0; i < (int) workspaceVar.size(); i++) - workspaceVar[i] = c.newXmmSd(); - X86Gp argsPointer = c.newIntPtr(); - c.mov(argsPointer, imm_ptr(&argValues[0])); - + workspaceVar[i] = c.newVecD(); + arm::Gp argsPointer = c.newIntPtr(); + c.mov(argsPointer, imm(&argValues[0])); + vector > groups, groupPowers; + vector stepGroup; + findPowerGroups(groups, groupPowers, stepGroup); + // Load the arguments into variables. - + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { map::iterator index = variableIndices.find(*iter); - X86Gp variablePointer = c.newIntPtr(); - c.mov(variablePointer, imm_ptr(&getVariableReference(index->first))); - c.movsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0)); + arm::Gp variablePointer = c.newIntPtr(); + c.mov(variablePointer, imm(&getVariableReference(index->first))); + c.ldr(workspaceVar[index->second], arm::ptr(variablePointer, 0)); } // Make a list of all constants that will be needed for evaluation. - + vector operationConstantIndex(operation.size(), -1); for (int step = 0; step < (int) operation.size(); step++) { // Find the constant value (if any) used by this operation. - + Operation& op = *operation[step]; double value; if (op.getId() == Operation::CONSTANT) @@ -232,11 +275,17 @@ void CompiledExpression::generateJitCode() { value = 1.0; else if (op.getId() == Operation::DELTA) value = 1.0; + else if (op.getId() == Operation::POWER_CONSTANT) { + if (stepGroup[step] == -1) + value = dynamic_cast(op).getValue(); + else + value = 1.0; + } else continue; - + // See if we already have a variable for this constant. - + for (int i = 0; i < (int) constants.size(); i++) if (value == constants[i]) { operationConstantIndex[step] = i; @@ -247,62 +296,101 @@ void CompiledExpression::generateJitCode() { constants.push_back(value); } } - + // Load constants into variables. - - vector constantVar(constants.size()); + + vector constantVar(constants.size()); if (constants.size() > 0) { - X86Gp constantsPointer = c.newIntPtr(); - c.mov(constantsPointer, imm_ptr(&constants[0])); + arm::Gp constantsPointer = c.newIntPtr(); + c.mov(constantsPointer, imm(&constants[0])); for (int i = 0; i < (int) constants.size(); i++) { - constantVar[i] = c.newXmmSd(); - c.movsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0)); + constantVar[i] = c.newVecD(); + c.ldr(constantVar[i], arm::ptr(constantsPointer, 8*i)); } } // Evaluate the operations. + vector hasComputedPower(operation.size(), false); for (int step = 0; step < (int) operation.size(); step++) { + if (hasComputedPower[step]) + continue; + + // When one or more steps involve raising the same argument to multiple integer + // powers, we can compute them all together for efficiency. + + if (stepGroup[step] != -1) { + vector& group = groups[stepGroup[step]]; + vector& powers = groupPowers[stepGroup[step]]; + arm::Vec multiplier = c.newVecD(); + if (powers[0] > 0) + c.fmov(multiplier, workspaceVar[arguments[step][0]]); + else { + c.fdiv(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]); + for (int i = 0; i < powers.size(); i++) + powers[i] = -powers[i]; + } + vector hasAssigned(group.size(), false); + bool done = false; + while (!done) { + done = true; + for (int i = 0; i < group.size(); i++) { + if (powers[i]%2 == 1) { + if (!hasAssigned[i]) + c.fmov(workspaceVar[target[group[i]]], multiplier); + else + c.fmul(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier); + hasAssigned[i] = true; + } + powers[i] >>= 1; + if (powers[i] != 0) + done = false; + } + if (!done) + c.fmul(multiplier, multiplier, multiplier); + } + for (int step : group) + hasComputedPower[step] = true; + continue; + } + + // Evaluate the step. + Operation& op = *operation[step]; vector args = arguments[step]; if (args.size() == 1) { // One or more sequential arguments. Fill out the list. - + for (int i = 1; i < op.getNumArguments(); i++) args.push_back(args[0]+i); } - + // Generate instructions to execute this operation. - + switch (op.getId()) { case Operation::CONSTANT: - c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.fmov(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); break; case Operation::ADD: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.addsd(workspaceVar[target[step]], workspaceVar[args[1]]); + c.fadd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); break; case Operation::SUBTRACT: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.subsd(workspaceVar[target[step]], workspaceVar[args[1]]); + c.fsub(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); break; case Operation::MULTIPLY: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.mulsd(workspaceVar[target[step]], workspaceVar[args[1]]); + c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); break; case Operation::DIVIDE: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.divsd(workspaceVar[target[step]], workspaceVar[args[1]]); + c.fdiv(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); break; case Operation::POWER: generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], pow); break; case Operation::NEGATE: - c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); - c.subsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.fneg(workspaceVar[target[step]], workspaceVar[args[0]]); break; case Operation::SQRT: - c.sqrtsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.fsqrt(workspaceVar[target[step]], workspaceVar[args[0]]); break; case Operation::EXP: generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], exp); @@ -341,56 +429,63 @@ void CompiledExpression::generateJitCode() { generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanh); break; case Operation::STEP: - c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); - c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18 - c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.cmge(workspaceVar[target[step]], workspaceVar[args[0]], imm(0)); + c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); break; case Operation::DELTA: - c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); - c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OS = 16 - c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.cmeq(workspaceVar[target[step]], workspaceVar[args[0]], imm(0)); + c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); break; case Operation::SQUARE: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); break; case Operation::CUBE: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + c.fmul(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]); break; case Operation::RECIPROCAL: - c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); - c.divsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.fdiv(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]); break; case Operation::ADD_CONSTANT: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.addsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.fadd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); break; case Operation::MULTIPLY_CONSTANT: - c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); - c.mulsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.fmul(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::POWER_CONSTANT: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], pow); + break; + case Operation::MIN: + c.fmin(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::MAX: + c.fmax(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); break; case Operation::ABS: - generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], fabs); + c.fabs(workspaceVar[target[step]], workspaceVar[args[0]]); break; case Operation::FLOOR: - generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], floor); + c.frintm(workspaceVar[target[step]], workspaceVar[args[0]]); break; case Operation::CEIL: - generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], ceil); + c.frintp(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::SELECT: + c.fcmeq(workspaceVar[target[step]], workspaceVar[args[0]], imm(0)); + c.bsl(workspaceVar[target[step]], workspaceVar[args[2]], workspaceVar[args[1]]); break; default: // Just invoke evaluateOperation(). - + for (int i = 0; i < (int) args.size(); i++) - c.movsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]); - X86Gp fn = c.newIntPtr(); - c.mov(fn, imm_ptr((void*) evaluateOperation)); - CCFuncCall* call = c.call(fn, FuncSignature2()); - call->setArg(0, imm_ptr(&op)); - call->setArg(1, imm_ptr(&argValues[0])); - call->setRet(0, workspaceVar[target[step]]); + c.str(workspaceVar[args[i]], arm::ptr(argsPointer, 8*i)); + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) evaluateOperation)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, imm(&op)); + invoke->setArg(1, imm(&argValues[0])); + invoke->setRet(0, workspaceVar[target[step]]); } } c.ret(workspaceVar[workspace.size()-1]); @@ -399,20 +494,319 @@ void CompiledExpression::generateJitCode() { runtime.add(&jitCode, &code); } -void CompiledExpression::generateSingleArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg, double (*function)(double)) { - X86Gp fn = c.newIntPtr(); - c.mov(fn, imm_ptr((void*) function)); - CCFuncCall* call = c.call(fn, FuncSignature1()); - call->setArg(0, arg); - call->setRet(0, dest); +void CompiledExpression::generateSingleArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg, double (*function)(double)) { + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, arg); + invoke->setRet(0, dest); } -void CompiledExpression::generateTwoArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg1, X86Xmm& arg2, double (*function)(double, double)) { - X86Gp fn = c.newIntPtr(); - c.mov(fn, imm_ptr((void*) function)); - CCFuncCall* call = c.call(fn, FuncSignature2()); - call->setArg(0, arg1); - call->setArg(1, arg2); - call->setRet(0, dest); +void CompiledExpression::generateTwoArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg1, arm::Vec& arg2, double (*function)(double, double)) { + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, arg1); + invoke->setArg(1, arg2); + invoke->setRet(0, dest); +} +#else +void CompiledExpression::generateJitCode() { + const CpuInfo& cpu = CpuInfo::host(); + if (!cpu.hasFeature(CpuFeatures::X86::kAVX)) + return; + CodeHolder code; + code.init(runtime.environment()); + x86::Compiler c(&code); + FuncNode* funcNode = c.addFunc(FuncSignatureT()); + funcNode->frame().setAvxEnabled(); + vector workspaceVar(workspace.size()); + for (int i = 0; i < (int) workspaceVar.size(); i++) + workspaceVar[i] = c.newXmmSd(); + x86::Gp argsPointer = c.newIntPtr(); + c.mov(argsPointer, imm(&argValues[0])); + vector > groups, groupPowers; + vector stepGroup; + findPowerGroups(groups, groupPowers, stepGroup); + + // Load the arguments into variables. + + x86::Gp variablePointer = c.newIntPtr(); + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { + map::iterator index = variableIndices.find(*iter); + c.mov(variablePointer, imm(&getVariableReference(index->first))); + c.vmovsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0)); + } + + // Make a list of all constants that will be needed for evaluation. + + vector operationConstantIndex(operation.size(), -1); + for (int step = 0; step < (int) operation.size(); step++) { + // Find the constant value (if any) used by this operation. + + Operation& op = *operation[step]; + double value; + if (op.getId() == Operation::CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::ADD_CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::MULTIPLY_CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::RECIPROCAL) + value = 1.0; + else if (op.getId() == Operation::STEP) + value = 1.0; + else if (op.getId() == Operation::DELTA) + value = 1.0; + else if (op.getId() == Operation::ABS) { + long long mask = 0x7FFFFFFFFFFFFFFF; + value = *reinterpret_cast(&mask); + } + else if (op.getId() == Operation::POWER_CONSTANT) { + if (stepGroup[step] == -1) + value = dynamic_cast(op).getValue(); + else + value = 1.0; + } + else + continue; + + // See if we already have a variable for this constant. + + for (int i = 0; i < (int) constants.size(); i++) + if (value == constants[i]) { + operationConstantIndex[step] = i; + break; + } + if (operationConstantIndex[step] == -1) { + operationConstantIndex[step] = constants.size(); + constants.push_back(value); + } + } + + // Load constants into variables. + + vector constantVar(constants.size()); + if (constants.size() > 0) { + x86::Gp constantsPointer = c.newIntPtr(); + c.mov(constantsPointer, imm(&constants[0])); + for (int i = 0; i < (int) constants.size(); i++) { + constantVar[i] = c.newXmmSd(); + c.vmovsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0)); + } + } + + // Evaluate the operations. + + vector hasComputedPower(operation.size(), false); + for (int step = 0; step < (int) operation.size(); step++) { + if (hasComputedPower[step]) + continue; + + // When one or more steps involve raising the same argument to multiple integer + // powers, we can compute them all together for efficiency. + + if (stepGroup[step] != -1) { + vector& group = groups[stepGroup[step]]; + vector& powers = groupPowers[stepGroup[step]]; + x86::Xmm multiplier = c.newXmmSd(); + if (powers[0] > 0) + c.vmovsd(multiplier, workspaceVar[arguments[step][0]], workspaceVar[arguments[step][0]]); + else { + c.vdivsd(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]); + for (int i = 0; i < powers.size(); i++) + powers[i] = -powers[i]; + } + vector hasAssigned(group.size(), false); + bool done = false; + while (!done) { + done = true; + for (int i = 0; i < group.size(); i++) { + if (powers[i]%2 == 1) { + if (!hasAssigned[i]) + c.vmovsd(workspaceVar[target[group[i]]], multiplier, multiplier); + else + c.vmulsd(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier); + hasAssigned[i] = true; + } + powers[i] >>= 1; + if (powers[i] != 0) + done = false; + } + if (!done) + c.vmulsd(multiplier, multiplier, multiplier); + } + for (int step : group) + hasComputedPower[step] = true; + continue; + } + + // Evaluate the step. + + Operation& op = *operation[step]; + vector args = arguments[step]; + if (args.size() == 1) { + // One or more sequential arguments. Fill out the list. + + for (int i = 1; i < op.getNumArguments(); i++) + args.push_back(args[0]+i); + } + + // Generate instructions to execute this operation. + + switch (op.getId()) { + case Operation::CONSTANT: + c.vmovsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::ADD: + c.vaddsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::SUBTRACT: + c.vsubsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::MULTIPLY: + c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::DIVIDE: + c.vdivsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::POWER: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], pow); + break; + case Operation::NEGATE: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vsubsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::SQRT: + c.vsqrtsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + break; + case Operation::EXP: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], exp); + break; + case Operation::LOG: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], log); + break; + case Operation::SIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sin); + break; + case Operation::COS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cos); + break; + case Operation::TAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tan); + break; + case Operation::ASIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asin); + break; + case Operation::ACOS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acos); + break; + case Operation::ATAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atan); + break; + case Operation::ATAN2: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2); + break; + case Operation::SINH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinh); + break; + case Operation::COSH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosh); + break; + case Operation::TANH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanh); + break; + case Operation::STEP: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vcmpsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18 + c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::DELTA: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vcmpsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OS = 16 + c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::SQUARE: + c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + break; + case Operation::CUBE: + c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + c.vmulsd(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::RECIPROCAL: + c.vdivsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]); + break; + case Operation::ADD_CONSTANT: + c.vaddsd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::MULTIPLY_CONSTANT: + c.vmulsd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::POWER_CONSTANT: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], pow); + break; + case Operation::MIN: + c.vminsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::MAX: + c.vmaxsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::ABS: + c.vandpd(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::FLOOR: + c.vroundsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]], imm(1)); + break; + case Operation::CEIL: + c.vroundsd(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]], imm(2)); + break; + case Operation::SELECT: + { + x86::Xmm mask = c.newXmmSd(); + c.vxorps(mask, mask, mask); + c.vcmpsd(mask, mask, workspaceVar[args[0]], imm(0)); // Comparison mode is _CMP_EQ_OQ = 0 + c.vblendvps(workspaceVar[target[step]], workspaceVar[args[1]], workspaceVar[args[2]], mask); + break; + } + default: + // Just invoke evaluateOperation(). + + for (int i = 0; i < (int) args.size(); i++) + c.vmovsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]); + x86::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) evaluateOperation)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, imm(&op)); + invoke->setArg(1, imm(&argValues[0])); + invoke->setRet(0, workspaceVar[target[step]]); + } + } + c.ret(workspaceVar[workspace.size()-1]); + c.endFunc(); + c.finalize(); + runtime.add(&jitCode, &code); +} + +void CompiledExpression::generateSingleArgCall(x86::Compiler& c, x86::Xmm& dest, x86::Xmm& arg, double (*function)(double)) { + x86::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, arg); + invoke->setRet(0, dest); +} + +void CompiledExpression::generateTwoArgCall(x86::Compiler& c, x86::Xmm& dest, x86::Xmm& arg1, x86::Xmm& arg2, double (*function)(double, double)) { + x86::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, arg1); + invoke->setArg(1, arg2); + invoke->setRet(0, dest); } #endif +#endif diff --git a/lib/colvars/lepton/src/CompiledVectorExpression.cpp b/lib/colvars/lepton/src/CompiledVectorExpression.cpp new file mode 100644 index 0000000000..7c01a986bb --- /dev/null +++ b/lib/colvars/lepton/src/CompiledVectorExpression.cpp @@ -0,0 +1,933 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2013-2022 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/CompiledVectorExpression.h" +#include "lepton/Operation.h" +#include "lepton/ParsedExpression.h" +#include +#include + +using namespace Lepton; +using namespace std; +#ifdef LEPTON_USE_JIT +using namespace asmjit; +#endif + +CompiledVectorExpression::CompiledVectorExpression() : jitCode(NULL) { +} + +CompiledVectorExpression::CompiledVectorExpression(const ParsedExpression& expression, int width) : jitCode(NULL), width(width) { + const vector allowedWidths = getAllowedWidths(); + if (find(allowedWidths.begin(), allowedWidths.end(), width) == allowedWidths.end()) + throw Exception("Unsupported width for vector expression: "+to_string(width)); + ParsedExpression expr = expression.optimize(); // Just in case it wasn't already optimized. + vector > temps; + int workspaceSize = 0; + compileExpression(expr.getRootNode(), temps, workspaceSize); + workspace.resize(workspaceSize*width); + int maxArguments = 1; + for (int i = 0; i < (int) operation.size(); i++) + if (operation[i]->getNumArguments() > maxArguments) + maxArguments = operation[i]->getNumArguments(); + argValues.resize(maxArguments); +#ifdef LEPTON_USE_JIT + generateJitCode(); +#endif +} + +CompiledVectorExpression::~CompiledVectorExpression() { + for (int i = 0; i < (int) operation.size(); i++) + if (operation[i] != NULL) + delete operation[i]; +} + +CompiledVectorExpression::CompiledVectorExpression(const CompiledVectorExpression& expression) : jitCode(NULL) { + *this = expression; +} + +CompiledVectorExpression& CompiledVectorExpression::operator=(const CompiledVectorExpression& expression) { + arguments = expression.arguments; + width = expression.width; + target = expression.target; + variableIndices = expression.variableIndices; + variableNames = expression.variableNames; + workspace.resize(expression.workspace.size()); + argValues.resize(expression.argValues.size()); + operation.resize(expression.operation.size()); + for (int i = 0; i < (int) operation.size(); i++) + operation[i] = expression.operation[i]->clone(); + setVariableLocations(variablePointers); + return *this; +} + +const vector& CompiledVectorExpression::getAllowedWidths() { + static vector widths; + if (widths.size() == 0) { + widths.push_back(4); +#ifdef LEPTON_USE_JIT + const CpuInfo& cpu = CpuInfo::host(); + if (cpu.hasFeature(CpuFeatures::X86::kAVX)) + widths.push_back(8); +#endif + } + return widths; +} + +void CompiledVectorExpression::compileExpression(const ExpressionTreeNode& node, vector >& temps, int& workspaceSize) { + if (findTempIndex(node, temps) != -1) + return; // We have already processed a node identical to this one. + + // Process the child nodes. + + vector args; + for (int i = 0; i < node.getChildren().size(); i++) { + compileExpression(node.getChildren()[i], temps, workspaceSize); + args.push_back(findTempIndex(node.getChildren()[i], temps)); + } + + // Process this node. + + if (node.getOperation().getId() == Operation::VARIABLE) { + variableIndices[node.getOperation().getName()] = workspaceSize; + variableNames.insert(node.getOperation().getName()); + } + else { + int stepIndex = (int) arguments.size(); + arguments.push_back(vector()); + target.push_back(workspaceSize); + operation.push_back(node.getOperation().clone()); + if (args.size() == 0) + arguments[stepIndex].push_back(0); // The value won't actually be used. We just need something there. + else { + // If the arguments are sequential, we can just pass a pointer to the first one. + + bool sequential = true; + for (int i = 1; i < args.size(); i++) + if (args[i] != args[i - 1] + 1) + sequential = false; + if (sequential) + arguments[stepIndex].push_back(args[0]); + else + arguments[stepIndex] = args; + } + } + temps.push_back(make_pair(node, workspaceSize)); + workspaceSize++; +} + +int CompiledVectorExpression::findTempIndex(const ExpressionTreeNode& node, vector >& temps) { + for (int i = 0; i < (int) temps.size(); i++) + if (temps[i].first == node) + return i; + return -1; +} + +int CompiledVectorExpression::getWidth() const { + return width; +} + +const set& CompiledVectorExpression::getVariables() const { + return variableNames; +} + +float* CompiledVectorExpression::getVariablePointer(const string& name) { + map::iterator pointer = variablePointers.find(name); + if (pointer != variablePointers.end()) + return pointer->second; + map::iterator index = variableIndices.find(name); + if (index == variableIndices.end()) + throw Exception("getVariableReference: Unknown variable '" + name + "'"); + return &workspace[index->second*width]; +} + +void CompiledVectorExpression::setVariableLocations(map& variableLocations) { + variablePointers = variableLocations; +#ifdef LEPTON_USE_JIT + // Rebuild the JIT code. + + if (workspace.size() > 0) + generateJitCode(); +#endif + // Make a list of all variables we will need to copy before evaluating the expression. + + variablesToCopy.clear(); + for (map::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) { + map::iterator pointer = variablePointers.find(iter->first); + if (pointer != variablePointers.end()) + variablesToCopy.push_back(make_pair(&workspace[iter->second*width], pointer->second)); + } +} + +const float* CompiledVectorExpression::evaluate() const { + if (jitCode) { + jitCode(); + return &workspace[workspace.size()-width]; + } + for (int i = 0; i < variablesToCopy.size(); i++) + for (int j = 0; j < width; j++) + variablesToCopy[i].first[j] = variablesToCopy[i].second[j]; + + // Loop over the operations and evaluate each one. + + for (int step = 0; step < operation.size(); step++) { + const vector& args = arguments[step]; + if (args.size() == 1) { + for (int j = 0; j < width; j++) { + for (int i = 0; i < operation[step]->getNumArguments(); i++) + argValues[i] = workspace[(args[0]+i)*width+j]; + workspace[target[step]*width+j] = operation[step]->evaluate(&argValues[0], dummyVariables); + } + } else { + for (int j = 0; j < width; j++) { + for (int i = 0; i < args.size(); i++) + argValues[i] = workspace[args[i]*width+j]; + workspace[target[step]*width+j] = operation[step]->evaluate(&argValues[0], dummyVariables); + } + } + } + return &workspace[workspace.size()-width]; +} + +#ifdef LEPTON_USE_JIT + +static double evaluateOperation(Operation* op, double* args) { + static map dummyVariables; + return op->evaluate(args, dummyVariables); +} + +void CompiledVectorExpression::findPowerGroups(vector >& groups, vector >& groupPowers, vector& stepGroup) { + // Identify every step that raises an argument to an integer power. + + vector stepPower(operation.size(), 0); + vector stepArg(operation.size(), -1); + for (int step = 0; step < operation.size(); step++) { + Operation& op = *operation[step]; + int power = 0; + if (op.getId() == Operation::SQUARE) + power = 2; + else if (op.getId() == Operation::CUBE) + power = 3; + else if (op.getId() == Operation::POWER_CONSTANT) { + double realPower = dynamic_cast (&op)->getValue(); + if (realPower == (int) realPower) + power = (int) realPower; + } + if (power != 0) { + stepPower[step] = power; + stepArg[step] = arguments[step][0]; + } + } + + // Find groups that operate on the same argument and whose powers have the same sign. + + stepGroup.resize(operation.size(), -1); + for (int i = 0; i < operation.size(); i++) { + if (stepGroup[i] != -1) + continue; + vector group, power; + for (int j = i; j < operation.size(); j++) { + if (stepArg[i] == stepArg[j] && stepPower[i] * stepPower[j] > 0) { + stepGroup[j] = groups.size(); + group.push_back(j); + power.push_back(stepPower[j]); + } + } + groups.push_back(group); + groupPowers.push_back(power); + } +} + +#if defined(__ARM__) || defined(__ARM64__) + +void CompiledVectorExpression::generateJitCode() { + CodeHolder code; + code.init(runtime.environment()); + a64::Compiler c(&code); + c.addFunc(FuncSignatureT()); + vector workspaceVar(workspace.size()/width); + for (int i = 0; i < (int) workspaceVar.size(); i++) + workspaceVar[i] = c.newVecQ(); + arm::Gp argsPointer = c.newIntPtr(); + c.mov(argsPointer, imm(&argValues[0])); + vector > groups, groupPowers; + vector stepGroup; + findPowerGroups(groups, groupPowers, stepGroup); + + // Load the arguments into variables. + + arm::Gp variablePointer = c.newIntPtr(); + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { + map::iterator index = variableIndices.find(*iter); + c.mov(variablePointer, imm(getVariablePointer(index->first))); + c.ldr(workspaceVar[index->second].s4(), arm::ptr(variablePointer, 0)); + } + + // Make a list of all constants that will be needed for evaluation. + + vector operationConstantIndex(operation.size(), -1); + for (int step = 0; step < (int) operation.size(); step++) { + // Find the constant value (if any) used by this operation. + + Operation& op = *operation[step]; + float value; + if (op.getId() == Operation::CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::ADD_CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::MULTIPLY_CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::RECIPROCAL) + value = 1.0; + else if (op.getId() == Operation::STEP) + value = 1.0; + else if (op.getId() == Operation::DELTA) + value = 1.0; + else if (op.getId() == Operation::POWER_CONSTANT) { + if (stepGroup[step] == -1) + value = dynamic_cast (op).getValue(); + else + value = 1.0; + } else + continue; + + // See if we already have a variable for this constant. + + for (int i = 0; i < (int) constants.size(); i++) + if (value == constants[i]) { + operationConstantIndex[step] = i; + break; + } + if (operationConstantIndex[step] == -1) { + operationConstantIndex[step] = constants.size(); + constants.push_back(value); + } + } + + // Load constants into variables. + + vector constantVar(constants.size()); + if (constants.size() > 0) { + arm::Gp constantsPointer = c.newIntPtr(); + for (int i = 0; i < (int) constants.size(); i++) { + c.mov(constantsPointer, imm(&constants[i])); + constantVar[i] = c.newVecQ(); + c.ld1r(constantVar[i].s4(), arm::ptr(constantsPointer)); + } + } + + // Evaluate the operations. + + vector hasComputedPower(operation.size(), false); + arm::Vec argReg = c.newVecS(); + arm::Vec doubleArgReg = c.newVecD(); + arm::Vec doubleResultReg = c.newVecD(); + for (int step = 0; step < (int) operation.size(); step++) { + if (hasComputedPower[step]) + continue; + + // When one or more steps involve raising the same argument to multiple integer + // powers, we can compute them all together for efficiency. + + if (stepGroup[step] != -1) { + vector& group = groups[stepGroup[step]]; + vector& powers = groupPowers[stepGroup[step]]; + arm::Vec multiplier = c.newVecQ(); + if (powers[0] > 0) + c.mov(multiplier.s4(), workspaceVar[arguments[step][0]].s4()); + else { + c.fdiv(multiplier.s4(), constantVar[operationConstantIndex[step]].s4(), workspaceVar[arguments[step][0]].s4()); + for (int i = 0; i < powers.size(); i++) + powers[i] = -powers[i]; + } + vector hasAssigned(group.size(), false); + bool done = false; + while (!done) { + done = true; + for (int i = 0; i < group.size(); i++) { + if (powers[i] % 2 == 1) { + if (!hasAssigned[i]) + c.mov(workspaceVar[target[group[i]]].s4(), multiplier.s4()); + else + c.fmul(workspaceVar[target[group[i]]].s4(), workspaceVar[target[group[i]]].s4(), multiplier.s4()); + hasAssigned[i] = true; + } + powers[i] >>= 1; + if (powers[i] != 0) + done = false; + } + if (!done) + c.fmul(multiplier.s4(), multiplier.s4(), multiplier.s4()); + } + for (int step : group) + hasComputedPower[step] = true; + continue; + } + + // Evaluate the step. + + Operation& op = *operation[step]; + vector args = arguments[step]; + if (args.size() == 1) { + // One or more sequential arguments. Fill out the list. + + for (int i = 1; i < op.getNumArguments(); i++) + args.push_back(args[0] + i); + } + + // Generate instructions to execute this operation. + + switch (op.getId()) { + case Operation::CONSTANT: + c.mov(workspaceVar[target[step]].s4(), constantVar[operationConstantIndex[step]].s4()); + break; + case Operation::ADD: + c.fadd(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::SUBTRACT: + c.fsub(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::MULTIPLY: + c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::DIVIDE: + c.fdiv(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::POWER: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], powf); + break; + case Operation::NEGATE: + c.fneg(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::SQRT: + c.fsqrt(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::EXP: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], expf); + break; + case Operation::LOG: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], logf); + break; + case Operation::SIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinf); + break; + case Operation::COS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosf); + break; + case Operation::TAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanf); + break; + case Operation::ASIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asinf); + break; + case Operation::ACOS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acosf); + break; + case Operation::ATAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atanf); + break; + case Operation::ATAN2: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2f); + break; + case Operation::SINH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinhf); + break; + case Operation::COSH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], coshf); + break; + case Operation::TANH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanhf); + break; + case Operation::STEP: + c.cmge(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0)); + c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::DELTA: + c.cmeq(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0)); + c.and_(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::SQUARE: + c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::CUBE: + c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[0]].s4()); + c.fmul(workspaceVar[target[step]].s4(), workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::RECIPROCAL: + c.fdiv(workspaceVar[target[step]].s4(), constantVar[operationConstantIndex[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::ADD_CONSTANT: + c.fadd(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), constantVar[operationConstantIndex[step]].s4()); + break; + case Operation::MULTIPLY_CONSTANT: + c.fmul(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), constantVar[operationConstantIndex[step]].s4()); + break; + case Operation::POWER_CONSTANT: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], powf); + break; + case Operation::MIN: + c.fmin(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::MAX: + c.fmax(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), workspaceVar[args[1]].s4()); + break; + case Operation::ABS: + c.fabs(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::FLOOR: + c.frintm(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::CEIL: + c.frintp(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4()); + break; + case Operation::SELECT: + c.fcmeq(workspaceVar[target[step]].s4(), workspaceVar[args[0]].s4(), imm(0)); + c.bsl(workspaceVar[target[step]], workspaceVar[args[2]], workspaceVar[args[1]]); + break; + default: + // Just invoke evaluateOperation(). + for (int element = 0; element < width; element++) { + for (int i = 0; i < (int) args.size(); i++) { + c.ins(argReg.s(0), workspaceVar[args[i]].s(element)); + c.fcvt(doubleArgReg, argReg); + c.str(doubleArgReg, arm::ptr(argsPointer, 8*i)); + } + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) evaluateOperation)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, imm(&op)); + invoke->setArg(1, imm(&argValues[0])); + invoke->setRet(0, doubleResultReg); + c.fcvt(argReg, doubleResultReg); + c.ins(workspaceVar[target[step]].s(element), argReg.s(0)); + } + } + } + arm::Gp resultPointer = c.newIntPtr(); + c.mov(resultPointer, imm(&workspace[workspace.size()-width])); + c.str(workspaceVar.back().s4(), arm::ptr(resultPointer, 0)); + c.endFunc(); + c.finalize(); + runtime.add(&jitCode, &code); +} + +void CompiledVectorExpression::generateSingleArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg, float (*function)(float)) { + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + arm::Vec a = c.newVecS(); + arm::Vec d = c.newVecS(); + for (int element = 0; element < width; element++) { + c.ins(a.s(0), arg.s(element)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, a); + invoke->setRet(0, d); + c.ins(dest.s(element), d.s(0)); + } +} + +void CompiledVectorExpression::generateTwoArgCall(a64::Compiler& c, arm::Vec& dest, arm::Vec& arg1, arm::Vec& arg2, float (*function)(float, float)) { + arm::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) function)); + arm::Vec a1 = c.newVecS(); + arm::Vec a2 = c.newVecS(); + arm::Vec d = c.newVecS(); + for (int element = 0; element < width; element++) { + c.ins(a1.s(0), arg1.s(element)); + c.ins(a2.s(0), arg2.s(element)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, a1); + invoke->setArg(1, a2); + invoke->setRet(0, d); + c.ins(dest.s(element), d.s(0)); + } +} +#else + +void CompiledVectorExpression::generateJitCode() { + const CpuInfo& cpu = CpuInfo::host(); + if (!cpu.hasFeature(CpuFeatures::X86::kAVX)) + return; + CodeHolder code; + code.init(runtime.environment()); + x86::Compiler c(&code); + FuncNode* funcNode = c.addFunc(FuncSignatureT()); + funcNode->frame().setAvxEnabled(); + vector workspaceVar(workspace.size()/width); + for (int i = 0; i < (int) workspaceVar.size(); i++) + workspaceVar[i] = c.newYmmPs(); + x86::Gp argsPointer = c.newIntPtr(); + c.mov(argsPointer, imm(&argValues[0])); + vector > groups, groupPowers; + vector stepGroup; + findPowerGroups(groups, groupPowers, stepGroup); + + // Load the arguments into variables. + + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { + map::iterator index = variableIndices.find(*iter); + x86::Gp variablePointer = c.newIntPtr(); + c.mov(variablePointer, imm(getVariablePointer(index->first))); + if (width == 4) + c.vmovdqu(workspaceVar[index->second].xmm(), x86::ptr(variablePointer, 0, 0)); + else + c.vmovdqu(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0)); + } + + // Make a list of all constants that will be needed for evaluation. + + vector operationConstantIndex(operation.size(), -1); + for (int step = 0; step < (int) operation.size(); step++) { + // Find the constant value (if any) used by this operation. + + Operation& op = *operation[step]; + double value; + if (op.getId() == Operation::CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::ADD_CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::MULTIPLY_CONSTANT) + value = dynamic_cast (op).getValue(); + else if (op.getId() == Operation::RECIPROCAL) + value = 1.0; + else if (op.getId() == Operation::STEP) + value = 1.0; + else if (op.getId() == Operation::DELTA) + value = 1.0; + else if (op.getId() == Operation::ABS) { + int mask = 0x7FFFFFFF; + value = *reinterpret_cast(&mask); + } + else if (op.getId() == Operation::POWER_CONSTANT) { + if (stepGroup[step] == -1) + value = dynamic_cast (op).getValue(); + else + value = 1.0; + } else + continue; + + // See if we already have a variable for this constant. + + for (int i = 0; i < (int) constants.size(); i++) + if (value == constants[i]) { + operationConstantIndex[step] = i; + break; + } + if (operationConstantIndex[step] == -1) { + operationConstantIndex[step] = constants.size(); + constants.push_back(value); + } + } + + // Load constants into variables. + + vector constantVar(constants.size()); + if (constants.size() > 0) { + x86::Gp constantsPointer = c.newIntPtr(); + c.mov(constantsPointer, imm(&constants[0])); + for (int i = 0; i < (int) constants.size(); i++) { + constantVar[i] = c.newYmmPs(); + c.vbroadcastss(constantVar[i], x86::ptr(constantsPointer, 4*i, 0)); + } + } + + // Evaluate the operations. + + vector hasComputedPower(operation.size(), false); + x86::Ymm argReg = c.newYmm(); + x86::Ymm doubleArgReg = c.newYmm(); + x86::Ymm doubleResultReg = c.newYmm(); + for (int step = 0; step < (int) operation.size(); step++) { + if (hasComputedPower[step]) + continue; + + // When one or more steps involve raising the same argument to multiple integer + // powers, we can compute them all together for efficiency. + + if (stepGroup[step] != -1) { + vector& group = groups[stepGroup[step]]; + vector& powers = groupPowers[stepGroup[step]]; + x86::Ymm multiplier = c.newYmmPs(); + if (powers[0] > 0) + c.vmovdqu(multiplier, workspaceVar[arguments[step][0]]); + else { + c.vdivps(multiplier, constantVar[operationConstantIndex[step]], workspaceVar[arguments[step][0]]); + for (int i = 0; i < powers.size(); i++) + powers[i] = -powers[i]; + } + vector hasAssigned(group.size(), false); + bool done = false; + while (!done) { + done = true; + for (int i = 0; i < group.size(); i++) { + if (powers[i] % 2 == 1) { + if (!hasAssigned[i]) + c.vmovdqu(workspaceVar[target[group[i]]], multiplier); + else + c.vmulps(workspaceVar[target[group[i]]], workspaceVar[target[group[i]]], multiplier); + hasAssigned[i] = true; + } + powers[i] >>= 1; + if (powers[i] != 0) + done = false; + } + if (!done) + c.vmulps(multiplier, multiplier, multiplier); + } + for (int step : group) + hasComputedPower[step] = true; + continue; + } + + // Evaluate the step. + + Operation& op = *operation[step]; + vector args = arguments[step]; + if (args.size() == 1) { + // One or more sequential arguments. Fill out the list. + + for (int i = 1; i < op.getNumArguments(); i++) + args.push_back(args[0] + i); + } + + // Generate instructions to execute this operation. + + switch (op.getId()) { + case Operation::CONSTANT: + c.vmovdqu(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::ADD: + c.vaddps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::SUBTRACT: + c.vsubps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::MULTIPLY: + c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::DIVIDE: + c.vdivps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::POWER: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], powf); + break; + case Operation::NEGATE: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vsubps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::SQRT: + c.vsqrtps(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::EXP: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], expf); + break; + case Operation::LOG: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], logf); + break; + case Operation::SIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinf); + break; + case Operation::COS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosf); + break; + case Operation::TAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanf); + break; + case Operation::ASIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asinf); + break; + case Operation::ACOS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acosf); + break; + case Operation::ATAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atanf); + break; + case Operation::ATAN2: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2f); + break; + case Operation::SINH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinhf); + break; + case Operation::COSH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], coshf); + break; + case Operation::TANH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanhf); + break; + case Operation::STEP: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vcmpps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18 + c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::DELTA: + c.vxorps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[target[step]]); + c.vcmpps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OQ = 0 + c.vandps(workspaceVar[target[step]], workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::SQUARE: + c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + break; + case Operation::CUBE: + c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[0]]); + c.vmulps(workspaceVar[target[step]], workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::RECIPROCAL: + c.vdivps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], workspaceVar[args[0]]); + break; + case Operation::ADD_CONSTANT: + c.vaddps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::MULTIPLY_CONSTANT: + c.vmulps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::POWER_CONSTANT: + generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]], powf); + break; + case Operation::MIN: + c.vminps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::MAX: + c.vmaxps(workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]]); + break; + case Operation::ABS: + c.vandps(workspaceVar[target[step]], workspaceVar[args[0]], constantVar[operationConstantIndex[step]]); + break; + case Operation::FLOOR: + c.vroundps(workspaceVar[target[step]], workspaceVar[args[0]], imm(1)); + break; + case Operation::CEIL: + c.vroundps(workspaceVar[target[step]], workspaceVar[args[0]], imm(2)); + break; + case Operation::SELECT: + { + x86::Ymm mask = c.newYmmPs(); + c.vxorps(mask, mask, mask); + c.vcmpps(mask, mask, workspaceVar[args[0]], imm(0)); // Comparison mode is _CMP_EQ_OQ = 0 + c.vblendvps(workspaceVar[target[step]], workspaceVar[args[1]], workspaceVar[args[2]], mask); + break; + } + default: + // Just invoke evaluateOperation(). + + for (int element = 0; element < width; element++) { + for (int i = 0; i < (int) args.size(); i++) { + if (element < 4) + c.vshufps(argReg, workspaceVar[args[i]], workspaceVar[args[i]], imm(element)); + else { + c.vperm2f128(argReg, workspaceVar[args[i]], workspaceVar[args[i]], imm(1)); + c.vshufps(argReg, argReg, argReg, imm(element-4)); + } + c.vcvtss2sd(doubleArgReg.xmm(), doubleArgReg.xmm(), argReg.xmm()); + c.vmovsd(x86::ptr(argsPointer, 8*i, 0), doubleArgReg.xmm()); + } + x86::Gp fn = c.newIntPtr(); + c.mov(fn, imm((void*) evaluateOperation)); + InvokeNode* invoke; + c.invoke(&invoke, fn, FuncSignatureT()); + invoke->setArg(0, imm(&op)); + invoke->setArg(1, imm(&argValues[0])); + invoke->setRet(0, doubleResultReg); + c.vcvtsd2ss(argReg.xmm(), argReg.xmm(), doubleResultReg.xmm()); + if (element > 3) + c.vperm2f128(argReg, argReg, argReg, imm(0)); + if (element != 0) + c.vshufps(argReg, argReg, argReg, imm(0)); + c.vblendps(workspaceVar[target[step]], workspaceVar[target[step]], argReg, 1<()); + invoke->setArg(0, a); + invoke->setRet(0, d); + if (element > 3) + c.vperm2f128(d, d, d, imm(0)); + if (element != 0) + c.vshufps(d, d, d, imm(0)); + c.vblendps(dest, dest, d, 1<()); + invoke->setArg(0, a1); + invoke->setArg(1, a2); + invoke->setRet(0, d); + if (element > 3) + c.vperm2f128(d, d, d, imm(0)); + if (element != 0) + c.vshufps(d, d, d, imm(0)); + c.vblendps(dest, dest, d, 1< using namespace Lepton; using namespace std; @@ -62,6 +63,11 @@ ExpressionTreeNode::ExpressionTreeNode(Operation* operation) : operation(operati ExpressionTreeNode::ExpressionTreeNode(const ExpressionTreeNode& node) : operation(node.operation == NULL ? NULL : node.operation->clone()), children(node.getChildren()) { } +ExpressionTreeNode::ExpressionTreeNode(ExpressionTreeNode&& node) : operation(node.operation), children(move(node.children)) { + node.operation = NULL; + node.children.clear(); +} + ExpressionTreeNode::ExpressionTreeNode() : operation(NULL) { } @@ -98,6 +104,16 @@ ExpressionTreeNode& ExpressionTreeNode::operator=(const ExpressionTreeNode& node return *this; } +ExpressionTreeNode& ExpressionTreeNode::operator=(ExpressionTreeNode&& node) { + if (operation != NULL) + delete operation; + operation = node.operation; + children = move(node.children); + node.operation = NULL; + node.children.clear(); + return *this; +} + const Operation& ExpressionTreeNode::getOperation() const { return *operation; } @@ -105,3 +121,33 @@ const Operation& ExpressionTreeNode::getOperation() const { const vector& ExpressionTreeNode::getChildren() const { return children; } + +void ExpressionTreeNode::assignTags(vector& examples) const { + // Assign tag values to all nodes in a tree, such that two nodes have the same + // tag if and only if they (and all their children) are equal. This is used to + // optimize other operations. + + int numTags = examples.size(); + for (const ExpressionTreeNode& child : getChildren()) + child.assignTags(examples); + if (numTags == examples.size()) { + // All the children matched existing tags, so possibly this node does too. + + for (int i = 0; i < examples.size(); i++) { + const ExpressionTreeNode& example = *examples[i]; + bool matches = (getChildren().size() == example.getChildren().size() && getOperation() == example.getOperation()); + for (int j = 0; matches && j < getChildren().size(); j++) + if (getChildren()[j].tag != example.getChildren()[j].tag) + matches = false; + if (matches) { + tag = i; + return; + } + } + } + + // This node does not match any previous node, so assign a new tag. + + tag = examples.size(); + examples.push_back(this); +} diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h index b1cd87a289..2c6b619e89 100644 --- a/lib/colvars/lepton/src/MSVC_erfc.h +++ b/lib/colvars/lepton/src/MSVC_erfc.h @@ -3,7 +3,7 @@ /* * Up to version 11 (VC++ 2012), Microsoft does not support the - * standard C99 erf() and erfc() functions so we have to fake them here. + * standard C99 erf() and erfc() functions so we have to fake them here. * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800 * (VC11 has _MSC_VER=1700). */ @@ -15,7 +15,7 @@ #endif #if defined(_MSC_VER) -#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 +#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 /*************************** * erf.cpp * author: Steve Strand diff --git a/lib/colvars/lepton/src/Operation.cpp b/lib/colvars/lepton/src/Operation.cpp index 78741c4814..b5a958b2f7 100644 --- a/lib/colvars/lepton/src/Operation.cpp +++ b/lib/colvars/lepton/src/Operation.cpp @@ -7,7 +7,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2009-2019 Stanford University and the Authors. * + * Portions copyright (c) 2009-2021 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -37,6 +37,12 @@ using namespace Lepton; using namespace std; +static bool isZero(const ExpressionTreeNode& node) { + if (node.getOperation().getId() != Operation::CONSTANT) + return false; + return dynamic_cast(node.getOperation()).getValue() == 0.0; +} + double Operation::Erf::evaluate(double* args, const map& variables) const { return erf(args[0]); } @@ -58,35 +64,71 @@ ExpressionTreeNode Operation::Variable::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { if (function->getNumArguments() == 0) return ExpressionTreeNode(new Operation::Constant(0.0)); - ExpressionTreeNode result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, 0), children), childDerivs[0]); - for (int i = 1; i < getNumArguments(); i++) { - result = ExpressionTreeNode(new Operation::Add(), - result, - ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i])); + ExpressionTreeNode result; + bool foundTerm = false; + for (int i = 0; i < getNumArguments(); i++) { + if (!isZero(childDerivs[i])) { + if (foundTerm) + result = ExpressionTreeNode(new Operation::Add(), + result, + ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i])); + else { + result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i]); + foundTerm = true; + } + } } - return result; + if (foundTerm) + return result; + return ExpressionTreeNode(new Operation::Constant(0.0)); } ExpressionTreeNode Operation::Add::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return childDerivs[1]; + if (isZero(childDerivs[1])) + return childDerivs[0]; return ExpressionTreeNode(new Operation::Add(), childDerivs[0], childDerivs[1]); } ExpressionTreeNode Operation::Subtract::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) { + if (isZero(childDerivs[1])) + return ExpressionTreeNode(new Operation::Constant(0.0)); + return ExpressionTreeNode(new Operation::Negate(), childDerivs[1]); + } + if (isZero(childDerivs[1])) + return childDerivs[0]; return ExpressionTreeNode(new Operation::Subtract(), childDerivs[0], childDerivs[1]); } ExpressionTreeNode Operation::Multiply::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) { + if (isZero(childDerivs[1])) + return ExpressionTreeNode(new Operation::Constant(0.0)); + return ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]); + } + if (isZero(childDerivs[1])) + return ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]); return ExpressionTreeNode(new Operation::Add(), ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]), ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0])); } ExpressionTreeNode Operation::Divide::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { - return ExpressionTreeNode(new Operation::Divide(), - ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode subexp; + if (isZero(childDerivs[0])) { + if (isZero(childDerivs[1])) + return ExpressionTreeNode(new Operation::Constant(0.0)); + subexp = ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])); + } + else if (isZero(childDerivs[1])) + subexp = ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]); + else + subexp = ExpressionTreeNode(new Operation::Subtract(), ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]), - ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])), - ExpressionTreeNode(new Operation::Square(), children[1])); + ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])); + return ExpressionTreeNode(new Operation::Divide(), subexp, ExpressionTreeNode(new Operation::Square(), children[1])); } ExpressionTreeNode Operation::Power::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { @@ -105,10 +147,14 @@ ExpressionTreeNode Operation::Power::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Negate(), childDerivs[0]); } ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::MultiplyConstant(0.5), ExpressionTreeNode(new Operation::Reciprocal(), @@ -117,24 +163,32 @@ ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Exp(), children[0]), childDerivs[0]); } ExpressionTreeNode Operation::Log::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Reciprocal(), children[0]), childDerivs[0]); } ExpressionTreeNode Operation::Sin::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Cos(), children[0]), childDerivs[0]); } ExpressionTreeNode Operation::Cos::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Sin(), children[0])), @@ -142,6 +196,8 @@ ExpressionTreeNode Operation::Cos::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Sec(), children[0]), @@ -150,6 +206,8 @@ ExpressionTreeNode Operation::Sec::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Multiply(), @@ -159,6 +217,8 @@ ExpressionTreeNode Operation::Csc::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Square(), ExpressionTreeNode(new Operation::Sec(), children[0])), @@ -166,6 +226,8 @@ ExpressionTreeNode Operation::Tan::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Square(), @@ -174,6 +236,8 @@ ExpressionTreeNode Operation::Cot::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Reciprocal(), ExpressionTreeNode(new Operation::Sqrt(), @@ -184,6 +248,8 @@ ExpressionTreeNode Operation::Asin::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Reciprocal(), @@ -195,6 +261,8 @@ ExpressionTreeNode Operation::Acos::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Reciprocal(), ExpressionTreeNode(new Operation::AddConstant(1.0), @@ -213,6 +281,8 @@ ExpressionTreeNode Operation::Atan2::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Cosh(), children[0]), @@ -220,6 +290,8 @@ ExpressionTreeNode Operation::Sinh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Sinh(), children[0]), @@ -227,6 +299,8 @@ ExpressionTreeNode Operation::Cosh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Subtract(), ExpressionTreeNode(new Operation::Constant(1.0)), @@ -236,6 +310,8 @@ ExpressionTreeNode Operation::Tanh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Constant(2.0/sqrt(M_PI))), @@ -246,6 +322,8 @@ ExpressionTreeNode Operation::Erf::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Constant(-2.0/sqrt(M_PI))), @@ -264,6 +342,8 @@ ExpressionTreeNode Operation::Delta::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::MultiplyConstant(2.0), children[0]), @@ -271,6 +351,8 @@ ExpressionTreeNode Operation::Square::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::MultiplyConstant(3.0), ExpressionTreeNode(new Operation::Square(), children[0])), @@ -278,6 +360,8 @@ ExpressionTreeNode Operation::Cube::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Reciprocal(), @@ -290,11 +374,15 @@ ExpressionTreeNode Operation::AddConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::MultiplyConstant(value), childDerivs[0]); } ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::MultiplyConstant(value), ExpressionTreeNode(new Operation::PowerConstant(value-1), @@ -305,22 +393,18 @@ ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { ExpressionTreeNode step(new Operation::Step(), ExpressionTreeNode(new Operation::Subtract(), children[0], children[1])); - return ExpressionTreeNode(new Operation::Subtract(), - ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], step), - ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], - ExpressionTreeNode(new Operation::AddConstant(-1), step))); + return ExpressionTreeNode(new Operation::Select(), {step, childDerivs[1], childDerivs[0]}); } ExpressionTreeNode Operation::Max::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { ExpressionTreeNode step(new Operation::Step(), ExpressionTreeNode(new Operation::Subtract(), children[0], children[1])); - return ExpressionTreeNode(new Operation::Subtract(), - ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], step), - ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], - ExpressionTreeNode(new Operation::AddConstant(-1), step))); + return ExpressionTreeNode(new Operation::Select(), {step, childDerivs[0], childDerivs[1]}); } ExpressionTreeNode Operation::Abs::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (isZero(childDerivs[0])) + return ExpressionTreeNode(new Operation::Constant(0.0)); ExpressionTreeNode step(new Operation::Step(), children[0]); return ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], @@ -337,9 +421,5 @@ ExpressionTreeNode Operation::Ceil::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { - vector derivChildren; - derivChildren.push_back(children[0]); - derivChildren.push_back(childDerivs[1]); - derivChildren.push_back(childDerivs[2]); - return ExpressionTreeNode(new Operation::Select(), derivChildren); + return ExpressionTreeNode(new Operation::Select(), {children[0], childDerivs[1], childDerivs[2]}); } diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp index fd3b091d3c..f3f18fccd2 100644 --- a/lib/colvars/lepton/src/ParsedExpression.cpp +++ b/lib/colvars/lepton/src/ParsedExpression.cpp @@ -6,7 +6,7 @@ * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * - * Portions copyright (c) 2009 Stanford University and the Authors. * + * Portions copyright (c) 2009-2022 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * @@ -31,6 +31,7 @@ #include "lepton/ParsedExpression.h" #include "lepton/CompiledExpression.h" +#include "lepton/CompiledVectorExpression.h" #include "lepton/ExpressionProgram.h" #include "lepton/Operation.h" #include @@ -68,9 +69,16 @@ double ParsedExpression::evaluate(const ExpressionTreeNode& node, const map examples; + result.assignTags(examples); + map nodeCache; + result = precalculateConstantSubexpressions(result, nodeCache); while (true) { - ExpressionTreeNode simplified = substituteSimplerExpression(result); + examples.clear(); + result.assignTags(examples); + nodeCache.clear(); + ExpressionTreeNode simplified = substituteSimplerExpression(result, nodeCache); if (simplified == result) break; result = simplified; @@ -80,9 +88,15 @@ ParsedExpression ParsedExpression::optimize() const { ParsedExpression ParsedExpression::optimize(const map& variables) const { ExpressionTreeNode result = preevaluateVariables(getRootNode(), variables); - result = precalculateConstantSubexpressions(result); + vector examples; + result.assignTags(examples); + map nodeCache; + result = precalculateConstantSubexpressions(result, nodeCache); while (true) { - ExpressionTreeNode simplified = substituteSimplerExpression(result); + examples.clear(); + result.assignTags(examples); + nodeCache.clear(); + ExpressionTreeNode simplified = substituteSimplerExpression(result, nodeCache); if (simplified == result) break; result = simplified; @@ -104,36 +118,67 @@ ExpressionTreeNode ParsedExpression::preevaluateVariables(const ExpressionTreeNo return ExpressionTreeNode(node.getOperation().clone(), children); } -ExpressionTreeNode ParsedExpression::precalculateConstantSubexpressions(const ExpressionTreeNode& node) { +ExpressionTreeNode ParsedExpression::precalculateConstantSubexpressions(const ExpressionTreeNode& node, map& nodeCache) { + auto cached = nodeCache.find(node.tag); + if (cached != nodeCache.end()) + return cached->second; vector children(node.getChildren().size()); for (int i = 0; i < (int) children.size(); i++) - children[i] = precalculateConstantSubexpressions(node.getChildren()[i]); + children[i] = precalculateConstantSubexpressions(node.getChildren()[i], nodeCache); ExpressionTreeNode result = ExpressionTreeNode(node.getOperation().clone(), children); - if (node.getOperation().getId() == Operation::VARIABLE || node.getOperation().getId() == Operation::CUSTOM) + if (node.getOperation().getId() == Operation::VARIABLE || node.getOperation().getId() == Operation::CUSTOM) { + nodeCache[node.tag] = result; return result; + } for (int i = 0; i < (int) children.size(); i++) - if (children[i].getOperation().getId() != Operation::CONSTANT) + if (children[i].getOperation().getId() != Operation::CONSTANT) { + nodeCache[node.tag] = result; return result; - return ExpressionTreeNode(new Operation::Constant(evaluate(result, map()))); + } + result = ExpressionTreeNode(new Operation::Constant(evaluate(result, map()))); + nodeCache[node.tag] = result; + return result; } -ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const ExpressionTreeNode& node) { +ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const ExpressionTreeNode& node, map& nodeCache) { vector children(node.getChildren().size()); - for (int i = 0; i < (int) children.size(); i++) - children[i] = substituteSimplerExpression(node.getChildren()[i]); + for (int i = 0; i < (int) children.size(); i++) { + const ExpressionTreeNode& child = node.getChildren()[i]; + auto cached = nodeCache.find(child.tag); + if (cached == nodeCache.end()) { + children[i] = substituteSimplerExpression(child, nodeCache); + nodeCache[child.tag] = children[i]; + } + else + children[i] = cached->second; + } + + // Collect some info on constant expressions in children + bool first_const = children.size() > 0 && isConstant(children[0]); // is first child constant? + bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant? + double first, second; // if yes, value of first and second child + if (first_const) + first = getConstantValue(children[0]); + if (second_const) + second = getConstantValue(children[1]); + switch (node.getOperation().getId()) { case Operation::ADD: { - double first = getConstantValue(children[0]); - double second = getConstantValue(children[1]); - if (first == 0.0) // Add 0 - return children[1]; - if (second == 0.0) // Add 0 - return children[0]; - if (first == first) // Add a constant - return ExpressionTreeNode(new Operation::AddConstant(first), children[1]); - if (second == second) // Add a constant - return ExpressionTreeNode(new Operation::AddConstant(second), children[0]); + if (first_const) { + if (first == 0.0) { // Add 0 + return children[1]; + } else { // Add a constant + return ExpressionTreeNode(new Operation::AddConstant(first), children[1]); + } + } + if (second_const) { + if (second == 0.0) { // Add 0 + return children[0]; + } else { // Add a constant + return ExpressionTreeNode(new Operation::AddConstant(second), children[0]); + } + } if (children[1].getOperation().getId() == Operation::NEGATE) // a+(-b) = a-b return ExpressionTreeNode(new Operation::Subtract(), children[0], children[1].getChildren()[0]); if (children[0].getOperation().getId() == Operation::NEGATE) // (-a)+b = b-a @@ -144,34 +189,35 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio { if (children[0] == children[1]) return ExpressionTreeNode(new Operation::Constant(0.0)); // Subtracting anything from itself is 0 - double first = getConstantValue(children[0]); - if (first == 0.0) // Subtract from 0 - return ExpressionTreeNode(new Operation::Negate(), children[1]); - double second = getConstantValue(children[1]); - if (second == 0.0) // Subtract 0 - return children[0]; - if (second == second) // Subtract a constant - return ExpressionTreeNode(new Operation::AddConstant(-second), children[0]); + if (first_const) { + if (first == 0.0) // Subtract from 0 + return ExpressionTreeNode(new Operation::Negate(), children[1]); + } + if (second_const) { + if (second == 0.0) { // Subtract 0 + return children[0]; + } else { // Subtract a constant + return ExpressionTreeNode(new Operation::AddConstant(-second), children[0]); + } + } if (children[1].getOperation().getId() == Operation::NEGATE) // a-(-b) = a+b return ExpressionTreeNode(new Operation::Add(), children[0], children[1].getChildren()[0]); break; } case Operation::MULTIPLY: - { - double first = getConstantValue(children[0]); - double second = getConstantValue(children[1]); - if (first == 0.0 || second == 0.0) // Multiply by 0 + { + if ((first_const && first == 0.0) || (second_const && second == 0.0)) // Multiply by 0 return ExpressionTreeNode(new Operation::Constant(0.0)); - if (first == 1.0) // Multiply by 1 + if (first_const && first == 1.0) // Multiply by 1 return children[1]; - if (second == 1.0) // Multiply by 1 + if (second_const && second == 1.0) // Multiply by 1 return children[0]; - if (children[0].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant + if (first_const) { // Multiply by a constant if (children[1].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one return ExpressionTreeNode(new Operation::MultiplyConstant(first*dynamic_cast(&children[1].getOperation())->getValue()), children[1].getChildren()[0]); return ExpressionTreeNode(new Operation::MultiplyConstant(first), children[1]); } - if (children[1].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant + if (second_const) { // Multiply by a constant if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one return ExpressionTreeNode(new Operation::MultiplyConstant(second*dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); return ExpressionTreeNode(new Operation::MultiplyConstant(second), children[0]); @@ -202,18 +248,16 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio { if (children[0] == children[1]) return ExpressionTreeNode(new Operation::Constant(1.0)); // Dividing anything from itself is 0 - double numerator = getConstantValue(children[0]); - if (numerator == 0.0) // 0 divided by something + if (first_const && first == 0.0) // 0 divided by something return ExpressionTreeNode(new Operation::Constant(0.0)); - if (numerator == 1.0) // 1 divided by something + if (first_const && first == 1.0) // 1 divided by something return ExpressionTreeNode(new Operation::Reciprocal(), children[1]); - double denominator = getConstantValue(children[1]); - if (denominator == 1.0) // Divide by 1 + if (second_const && second == 1.0) // Divide by 1 return children[0]; - if (children[1].getOperation().getId() == Operation::CONSTANT) { + if (second_const) { if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a divide into one multiply - return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast(&children[0].getOperation())->getValue()/denominator), children[0].getChildren()[0]); - return ExpressionTreeNode(new Operation::MultiplyConstant(1.0/denominator), children[0]); // Replace a divide with a multiply + return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast(&children[0].getOperation())->getValue()/second), children[0].getChildren()[0]); + return ExpressionTreeNode(new Operation::MultiplyConstant(1.0/second), children[0]); // Replace a divide with a multiply } if (children[0].getOperation().getId() == Operation::NEGATE && children[1].getOperation().getId() == Operation::NEGATE) // The two negations cancel return ExpressionTreeNode(new Operation::Divide(), children[0].getChildren()[0], children[1].getChildren()[0]); @@ -229,34 +273,34 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio } case Operation::POWER: { - double base = getConstantValue(children[0]); - if (base == 0.0) // 0 to any power is 0 + if (first_const && first == 0.0) // 0 to any power is 0 return ExpressionTreeNode(new Operation::Constant(0.0)); - if (base == 1.0) // 1 to any power is 1 + if (first_const && first == 1.0) // 1 to any power is 1 return ExpressionTreeNode(new Operation::Constant(1.0)); - double exponent = getConstantValue(children[1]); - if (exponent == 0.0) // x^0 = 1 - return ExpressionTreeNode(new Operation::Constant(1.0)); - if (exponent == 1.0) // x^1 = x - return children[0]; - if (exponent == -1.0) // x^-1 = recip(x) - return ExpressionTreeNode(new Operation::Reciprocal(), children[0]); - if (exponent == 2.0) // x^2 = square(x) - return ExpressionTreeNode(new Operation::Square(), children[0]); - if (exponent == 3.0) // x^3 = cube(x) - return ExpressionTreeNode(new Operation::Cube(), children[0]); - if (exponent == 0.5) // x^0.5 = sqrt(x) - return ExpressionTreeNode(new Operation::Sqrt(), children[0]); - if (exponent == exponent) // Constant power - return ExpressionTreeNode(new Operation::PowerConstant(exponent), children[0]); + if (second_const) { // Constant exponent + if (second == 0.0) // x^0 = 1 + return ExpressionTreeNode(new Operation::Constant(1.0)); + if (second == 1.0) // x^1 = x + return children[0]; + if (second == -1.0) // x^-1 = recip(x) + return ExpressionTreeNode(new Operation::Reciprocal(), children[0]); + if (second == 2.0) // x^2 = square(x) + return ExpressionTreeNode(new Operation::Square(), children[0]); + if (second == 3.0) // x^3 = cube(x) + return ExpressionTreeNode(new Operation::Cube(), children[0]); + if (second == 0.5) // x^0.5 = sqrt(x) + return ExpressionTreeNode(new Operation::Sqrt(), children[0]); + // Constant power + return ExpressionTreeNode(new Operation::PowerConstant(second), children[0]); + } break; } case Operation::NEGATE: { if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a negate into a single multiply return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); - if (children[0].getOperation().getId() == Operation::CONSTANT) // Negate a constant - return ExpressionTreeNode(new Operation::Constant(-getConstantValue(children[0]))); + if (first_const) // Negate a constant + return ExpressionTreeNode(new Operation::Constant(-first)); if (children[0].getOperation().getId() == Operation::NEGATE) // The two negations cancel return children[0].getChildren()[0]; break; @@ -265,7 +309,7 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio { if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast(&node.getOperation())->getValue()*dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); - if (children[0].getOperation().getId() == Operation::CONSTANT) // Multiply two constants + if (first_const) // Multiply two constants return ExpressionTreeNode(new Operation::Constant(dynamic_cast(&node.getOperation())->getValue()*getConstantValue(children[0]))); if (children[0].getOperation().getId() == Operation::NEGATE) // Combine a multiply and a negate into a single multiply return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&node.getOperation())->getValue()), children[0].getChildren()[0]); @@ -293,20 +337,33 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio } ParsedExpression ParsedExpression::differentiate(const string& variable) const { - return differentiate(getRootNode(), variable); + vector examples; + getRootNode().assignTags(examples); + map nodeCache; + return differentiate(getRootNode(), variable, nodeCache); } -ExpressionTreeNode ParsedExpression::differentiate(const ExpressionTreeNode& node, const string& variable) { +ExpressionTreeNode ParsedExpression::differentiate(const ExpressionTreeNode& node, const string& variable, map& nodeCache) { + auto cached = nodeCache.find(node.tag); + if (cached != nodeCache.end()) + return cached->second; vector childDerivs(node.getChildren().size()); for (int i = 0; i < (int) childDerivs.size(); i++) - childDerivs[i] = differentiate(node.getChildren()[i], variable); - return node.getOperation().differentiate(node.getChildren(),childDerivs, variable); + childDerivs[i] = differentiate(node.getChildren()[i], variable, nodeCache); + ExpressionTreeNode result = node.getOperation().differentiate(node.getChildren(), childDerivs, variable); + nodeCache[node.tag] = result; + return result; +} + +bool ParsedExpression::isConstant(const ExpressionTreeNode& node) { + return (node.getOperation().getId() == Operation::CONSTANT); } double ParsedExpression::getConstantValue(const ExpressionTreeNode& node) { - if (node.getOperation().getId() == Operation::CONSTANT) - return dynamic_cast(node.getOperation()).getValue(); - return numeric_limits::quiet_NaN(); + if (node.getOperation().getId() != Operation::CONSTANT) { + throw Exception("getConstantValue called on a non-constant ExpressionNode"); + } + return dynamic_cast(node.getOperation()).getValue(); } ExpressionProgram ParsedExpression::createProgram() const { @@ -317,6 +374,10 @@ CompiledExpression ParsedExpression::createCompiledExpression() const { return CompiledExpression(*this); } +CompiledVectorExpression ParsedExpression::createCompiledVectorExpression(int width) const { + return CompiledVectorExpression(*this, width); +} + ParsedExpression ParsedExpression::renameVariables(const map& replacements) const { return ParsedExpression(renameNodeVariables(getRootNode(), replacements)); } diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp index e284add258..47ebac464a 100644 --- a/lib/colvars/lepton/src/Parser.cpp +++ b/lib/colvars/lepton/src/Parser.cpp @@ -66,7 +66,7 @@ private: string Parser::trim(const string& expression) { // Remove leading and trailing spaces. - + int start, end; for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++) ; From 6c375ffade2a753e8d9937932246b536683ab8a6 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 2 Jun 2022 11:48:19 -0400 Subject: [PATCH 068/159] Update PDF Colvars manual --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 1490159 -> 1492597 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index c87ccbad75a3c8a7e0ed46c69af5b0be057fb44f..59d12f925349e610767d251b9a71dffcaf0d9d24 100644 GIT binary patch delta 205863 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z;1ZwdMauXIUCq1yNl`ihjRt|;k62U*CF5iPqJgWn1=hXcQW_!2(|7mA1FW#{4)YD(MLpyA)6E7GHNnBRR*B#%g7m<3+kKS(h>a;FxCnvqA zAU*E^4vyVsw=i^Sv~yy~%7Wpt^6qD$O;_gwSI5I$^yy9ZVo>T}4yvTBW8g;vbW^3c+agiAj7aQTLWO?)x6`>DqoX5AtC0yP4l zMoVSz9tqfW-|UMW)$2OuW9WAh`4`aa*`qx9mJFApOJ7c#htlO25YF$q(jy(rI&$L% z7Y*_)=`I~DD)6V}Sp{4Dqj@s>_$?oQx%V?o3UD_CxpcGh6a36k8D!1D&u)A8Nvhd- zpDLWTzqVJVk$6C5ZsrR5N7T$wRV_eKJ8RAelG)=uDu80tw-qP*qGryj0w`*+=38_Q zpbt}AZZi?Fe-k2A5L*y^PATnE5;Jb(pBL#AwF&720?SONs8+ULArb*OI7*0sEQ0Bu zhd36?KBlP6L;Sl*LX^;c?Bf~bJg@Gle5Zt#25=|Qoa4Q7W#EAqp*|WI2DvBDC6_Q? zuGb{V>lsBETU>E8ii?q?OR$#`jVMLZ2-+(cXpoc@QjSZKh}hq(j{Hyi_CK4qvG^LE uEMO8A>iYANL|Wt9FqQLDCqI8*XNVV-Gr}Cj!bmLxmI71Vys7n2o9Z7oiH1i2 From 04586e634e3753140fd4013b977c14daf7b87336 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 2 Jun 2022 11:52:39 -0400 Subject: [PATCH 069/159] Remove trailing whitespace from Lepton per suggestion from @akohlmey --- .../include/lepton/CompiledExpression.h | 4 +- .../include/lepton/CompiledVectorExpression.h | 8 +-- .../lepton/include/lepton/CustomFunction.h | 2 +- .../lepton/include/lepton/ExpressionProgram.h | 2 +- lib/colvars/lepton/include/lepton/Operation.h | 2 +- .../lepton/include/lepton/ParsedExpression.h | 2 +- lib/colvars/lepton/src/CompiledExpression.cpp | 66 +++++++++---------- lib/colvars/lepton/src/ExpressionTreeNode.cpp | 6 +- lib/colvars/lepton/src/MSVC_erfc.h | 4 +- lib/colvars/lepton/src/ParsedExpression.cpp | 6 +- lib/colvars/lepton/src/Parser.cpp | 2 +- 11 files changed, 52 insertions(+), 52 deletions(-) diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h index 84ec2eb410..82d66d5c6a 100644 --- a/lib/colvars/lepton/include/lepton/CompiledExpression.h +++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h @@ -56,9 +56,9 @@ class ParsedExpression; * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate * it many times as quickly as possible. You should treat it as an opaque object; none of the internal representation * is visible. - * + * * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression. - * + * * WARNING: CompiledExpression is NOT thread safe. You should never access a CompiledExpression from two threads at * the same time. */ diff --git a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h index a9dd936750..ea3586f1b0 100644 --- a/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h +++ b/lib/colvars/lepton/include/lepton/CompiledVectorExpression.h @@ -59,12 +59,12 @@ class ParsedExpression; * vector unit (AVX on x86, NEON on ARM) to evaluate the expression for multiple sets of arguments at once. It also differs * from CompiledExpression and ParsedExpression in using single precision rather than double precision to evaluate the expression. * You should treat it as an opaque object; none of the internal representation is visible. - * + * * A CompiledVectorExpression is created by calling createCompiledVectorExpression() on a ParsedExpression. When you create * it, you must specify the width of the vectors on which to compute the expression. The allowed widths depend on the type of * CPU it is running on. 4 is always allowed, and 8 is allowed on x86 processors with AVX. Call getAllowedWidths() to query * the allowed values. - * + * * WARNING: CompiledVectorExpression is NOT thread safe. You should never access a CompiledVectorExpression from two threads at * the same time. */ @@ -86,7 +86,7 @@ public: /** * Get a pointer to the memory location where the value of a particular variable is stored. This can be used * to set the value of the variable before calling evaluate(). - * + * * @param name the name of the variable to query * @return a pointer to N floating point values, where N is the vector width */ @@ -100,7 +100,7 @@ public: void setVariableLocations(std::map& variableLocations); /** * Evaluate the expression. The values of all variables should have been set before calling this. - * + * * @return a pointer to N floating point values, where N is the vector width */ const float* evaluate() const; diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h index 7b6a2b6834..fbb0ddd52a 100644 --- a/lib/colvars/lepton/include/lepton/CustomFunction.h +++ b/lib/colvars/lepton/include/lepton/CustomFunction.h @@ -83,7 +83,7 @@ class LEPTON_EXPORT PlaceholderFunction : public CustomFunction { public: /** * Create a Placeholder function. - * + * * @param numArgs the number of arguments the function expects */ PlaceholderFunction(int numArgs) : numArgs(numArgs) { diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h index e989906288..a49a9094d0 100644 --- a/lib/colvars/lepton/include/lepton/ExpressionProgram.h +++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h @@ -67,7 +67,7 @@ public: const Operation& getOperation(int index) const; /** * Change an Operation in this program. - * + * * The Operation must have been allocated on the heap with the "new" operator. * The ExpressionProgram assumes ownership of it and will delete it when it * is no longer needed. diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h index 4b8969cd59..1ddde0b8c0 100644 --- a/lib/colvars/lepton/include/lepton/Operation.h +++ b/lib/colvars/lepton/include/lepton/Operation.h @@ -1017,7 +1017,7 @@ public: double evaluate(double* args, const std::map& variables) const { if (isIntPower) { // Integer powers can be computed much more quickly by repeated multiplication. - + int exponent = intValue; double base = args[0]; if (exponent < 0) { diff --git a/lib/colvars/lepton/include/lepton/ParsedExpression.h b/lib/colvars/lepton/include/lepton/ParsedExpression.h index 6c6526e525..e2a7572c4a 100644 --- a/lib/colvars/lepton/include/lepton/ParsedExpression.h +++ b/lib/colvars/lepton/include/lepton/ParsedExpression.h @@ -106,7 +106,7 @@ public: /** * Create a CompiledVectorExpression that allows the expression to be evaluated efficiently * using the CPU's vector unit. - * + * * @param width the width of the vectors to evaluate it on. The allowed values * depend on the CPU. 4 is always allowed, and 8 is allowed on * x86 processors with AVX. Call CompiledVectorExpression::getAllowedWidths() diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp index 8a0239b04f..d8b6e112b2 100644 --- a/lib/colvars/lepton/src/CompiledExpression.cpp +++ b/lib/colvars/lepton/src/CompiledExpression.cpp @@ -84,17 +84,17 @@ CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expr void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector >& temps) { if (findTempIndex(node, temps) != -1) return; // We have already processed a node identical to this one. - + // Process the child nodes. - + vector args; for (int i = 0; i < node.getChildren().size(); i++) { compileExpression(node.getChildren()[i], temps); args.push_back(findTempIndex(node.getChildren()[i], temps)); } - + // Process this node. - + if (node.getOperation().getId() == Operation::VARIABLE) { variableIndices[node.getOperation().getName()] = (int) workspace.size(); variableNames.insert(node.getOperation().getName()); @@ -108,7 +108,7 @@ void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vecto arguments[stepIndex].push_back(0); // The value won't actually be used. We just need something there. else { // If the arguments are sequential, we can just pass a pointer to the first one. - + bool sequential = true; for (int i = 1; i < args.size(); i++) if (args[i] != args[i-1]+1) @@ -148,12 +148,12 @@ void CompiledExpression::setVariableLocations(map& variableLoca variablePointers = variableLocations; #ifdef LEPTON_USE_JIT // Rebuild the JIT code. - + if (workspace.size() > 0) generateJitCode(); #endif // Make a list of all variables we will need to copy before evaluating the expression. - + variablesToCopy.clear(); for (map::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) { map::iterator pointer = variablePointers.find(iter->first); @@ -169,7 +169,7 @@ double CompiledExpression::evaluate() const { *variablesToCopy[i].first = *variablesToCopy[i].second; // Loop over the operations and evaluate each one. - + for (int step = 0; step < operation.size(); step++) { const vector& args = arguments[step]; if (args.size() == 1) @@ -245,9 +245,9 @@ void CompiledExpression::generateJitCode() { vector > groups, groupPowers; vector stepGroup; findPowerGroups(groups, groupPowers, stepGroup); - + // Load the arguments into variables. - + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { map::iterator index = variableIndices.find(*iter); arm::Gp variablePointer = c.newIntPtr(); @@ -256,11 +256,11 @@ void CompiledExpression::generateJitCode() { } // Make a list of all constants that will be needed for evaluation. - + vector operationConstantIndex(operation.size(), -1); for (int step = 0; step < (int) operation.size(); step++) { // Find the constant value (if any) used by this operation. - + Operation& op = *operation[step]; double value; if (op.getId() == Operation::CONSTANT) @@ -283,9 +283,9 @@ void CompiledExpression::generateJitCode() { } else continue; - + // See if we already have a variable for this constant. - + for (int i = 0; i < (int) constants.size(); i++) if (value == constants[i]) { operationConstantIndex[step] = i; @@ -296,9 +296,9 @@ void CompiledExpression::generateJitCode() { constants.push_back(value); } } - + // Load constants into variables. - + vector constantVar(constants.size()); if (constants.size() > 0) { arm::Gp constantsPointer = c.newIntPtr(); @@ -360,13 +360,13 @@ void CompiledExpression::generateJitCode() { vector args = arguments[step]; if (args.size() == 1) { // One or more sequential arguments. Fill out the list. - + for (int i = 1; i < op.getNumArguments(); i++) args.push_back(args[0]+i); } - + // Generate instructions to execute this operation. - + switch (op.getId()) { case Operation::CONSTANT: c.fmov(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); @@ -476,7 +476,7 @@ void CompiledExpression::generateJitCode() { break; default: // Just invoke evaluateOperation(). - + for (int i = 0; i < (int) args.size(); i++) c.str(workspaceVar[args[i]], arm::ptr(argsPointer, 8*i)); arm::Gp fn = c.newIntPtr(); @@ -532,7 +532,7 @@ void CompiledExpression::generateJitCode() { findPowerGroups(groups, groupPowers, stepGroup); // Load the arguments into variables. - + x86::Gp variablePointer = c.newIntPtr(); for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { map::iterator index = variableIndices.find(*iter); @@ -541,11 +541,11 @@ void CompiledExpression::generateJitCode() { } // Make a list of all constants that will be needed for evaluation. - + vector operationConstantIndex(operation.size(), -1); for (int step = 0; step < (int) operation.size(); step++) { // Find the constant value (if any) used by this operation. - + Operation& op = *operation[step]; double value; if (op.getId() == Operation::CONSTANT) @@ -572,9 +572,9 @@ void CompiledExpression::generateJitCode() { } else continue; - + // See if we already have a variable for this constant. - + for (int i = 0; i < (int) constants.size(); i++) if (value == constants[i]) { operationConstantIndex[step] = i; @@ -585,9 +585,9 @@ void CompiledExpression::generateJitCode() { constants.push_back(value); } } - + // Load constants into variables. - + vector constantVar(constants.size()); if (constants.size() > 0) { x86::Gp constantsPointer = c.newIntPtr(); @@ -597,9 +597,9 @@ void CompiledExpression::generateJitCode() { c.vmovsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0)); } } - + // Evaluate the operations. - + vector hasComputedPower(operation.size(), false); for (int step = 0; step < (int) operation.size(); step++) { if (hasComputedPower[step]) @@ -649,13 +649,13 @@ void CompiledExpression::generateJitCode() { vector args = arguments[step]; if (args.size() == 1) { // One or more sequential arguments. Fill out the list. - + for (int i = 1; i < op.getNumArguments(); i++) args.push_back(args[0]+i); } - + // Generate instructions to execute this operation. - + switch (op.getId()) { case Operation::CONSTANT: c.vmovsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]], constantVar[operationConstantIndex[step]]); @@ -772,7 +772,7 @@ void CompiledExpression::generateJitCode() { } default: // Just invoke evaluateOperation(). - + for (int i = 0; i < (int) args.size(); i++) c.vmovsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]); x86::Gp fn = c.newIntPtr(); diff --git a/lib/colvars/lepton/src/ExpressionTreeNode.cpp b/lib/colvars/lepton/src/ExpressionTreeNode.cpp index 78432c1bfc..b7a376528d 100644 --- a/lib/colvars/lepton/src/ExpressionTreeNode.cpp +++ b/lib/colvars/lepton/src/ExpressionTreeNode.cpp @@ -132,7 +132,7 @@ void ExpressionTreeNode::assignTags(vector& examples) child.assignTags(examples); if (numTags == examples.size()) { // All the children matched existing tags, so possibly this node does too. - + for (int i = 0; i < examples.size(); i++) { const ExpressionTreeNode& example = *examples[i]; bool matches = (getChildren().size() == example.getChildren().size() && getOperation() == example.getOperation()); @@ -145,9 +145,9 @@ void ExpressionTreeNode::assignTags(vector& examples) } } } - + // This node does not match any previous node, so assign a new tag. - + tag = examples.size(); examples.push_back(this); } diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h index 2c6b619e89..b1cd87a289 100644 --- a/lib/colvars/lepton/src/MSVC_erfc.h +++ b/lib/colvars/lepton/src/MSVC_erfc.h @@ -3,7 +3,7 @@ /* * Up to version 11 (VC++ 2012), Microsoft does not support the - * standard C99 erf() and erfc() functions so we have to fake them here. + * standard C99 erf() and erfc() functions so we have to fake them here. * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800 * (VC11 has _MSC_VER=1700). */ @@ -15,7 +15,7 @@ #endif #if defined(_MSC_VER) -#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 +#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 /*************************** * erf.cpp * author: Steve Strand diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp index f3f18fccd2..ea2cf707d6 100644 --- a/lib/colvars/lepton/src/ParsedExpression.cpp +++ b/lib/colvars/lepton/src/ParsedExpression.cpp @@ -152,10 +152,10 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio else children[i] = cached->second; } - + // Collect some info on constant expressions in children bool first_const = children.size() > 0 && isConstant(children[0]); // is first child constant? - bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant? + bool second_const = children.size() > 1 && isConstant(children[1]); ; // is second child constant? double first, second; // if yes, value of first and second child if (first_const) first = getConstantValue(children[0]); @@ -205,7 +205,7 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio break; } case Operation::MULTIPLY: - { + { if ((first_const && first == 0.0) || (second_const && second == 0.0)) // Multiply by 0 return ExpressionTreeNode(new Operation::Constant(0.0)); if (first_const && first == 1.0) // Multiply by 1 diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp index 47ebac464a..e284add258 100644 --- a/lib/colvars/lepton/src/Parser.cpp +++ b/lib/colvars/lepton/src/Parser.cpp @@ -66,7 +66,7 @@ private: string Parser::trim(const string& expression) { // Remove leading and trailing spaces. - + int start, end; for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++) ; From 7a02043f18d58fcc7842798b0e1cfca06ed5e934 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 12:11:10 -0400 Subject: [PATCH 070/159] update docs to list examples and include links to the tutorials --- doc/src/pair_sw_angle_table.rst | 224 +++++++++++++++-------------- doc/src/pair_threebody_table.rst | 237 +++++++++++++++++-------------- 2 files changed, 238 insertions(+), 223 deletions(-) diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst index cc2bbba08f..6431917d67 100644 --- a/doc/src/pair_sw_angle_table.rst +++ b/doc/src/pair_sw_angle_table.rst @@ -20,7 +20,12 @@ Examples pair_style sw/angle/table pair_coeff * * spce.sw type - pair_coeff * * GaN.sw Ga N Ga + +Used in example input script: + + .. parsed-literal:: + + examples/PACKAGES/manybody_table/in.spce_sw Description @@ -47,27 +52,29 @@ system of atoms as where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a three-body term. The summations in the formula are over all neighbors J -and K of atom I within a cutoff distance :math:`a \sigma`. -In contrast to the original *sw* style, *sw/angle/table* allows for a flexible -three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in -as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA -as available at: https://gitlab.mpcdf.mpg.de/votca/votca. +and K of atom I within a cutoff distance :math:`a \sigma`. In contrast +to the original *sw* style, *sw/angle/table* allows for a flexible +three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which +is read in as a tabulated interaction. It can be parameterized with the +csg_fmatch app of VOTCA as available at: +https://gitlab.mpcdf.mpg.de/votca/votca. Only a single pair_coeff command is used with the *sw/angle/table* style -which specifies a modified Stillinger-Weber potential file with parameters for all -needed elements. These are mapped to LAMMPS atom types by specifying -N_el additional arguments after the ".sw" filename in the pair_coeff command, -where N_el is the number of LAMMPS atom types: +which specifies a modified Stillinger-Weber potential file with +parameters for all needed elements. These are mapped to LAMMPS atom +types by specifying N_el additional arguments after the ".sw" filename +in the pair_coeff command, where N_el is the number of LAMMPS atom +types: * ".sw" filename * N_el element names = mapping of SW elements to atom types -See the :doc:`pair_coeff ` page for alternate ways -to specify the path for the potential file. +See the :doc:`pair_coeff ` page for alternate ways to +specify the path for the potential file. -As an example, imagine a file SiC.sw has Stillinger-Weber values for -Si and C. If your LAMMPS simulation has 4 atoms types and you want -the first 3 to be Si, and the fourth to be C, you would use the following +As an example, imagine a file SiC.sw has Stillinger-Weber values for Si +and C. If your LAMMPS simulation has 4 atoms types and you want the +first 3 to be Si, and the fourth to be C, you would use the following pair_coeff command: .. code-block:: LAMMPS @@ -76,20 +83,20 @@ pair_coeff command: The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si -element in the SW file. The final C argument maps LAMMPS atom type 4 -to the C element in the SW file. If a mapping value is specified as -NULL, the mapping is not performed. This can be used when a *sw/angle/table* +element in the SW file. The final C argument maps LAMMPS atom type 4 to +the C element in the SW file. If a mapping value is specified as NULL, +the mapping is not performed. This can be used when a *sw/angle/table* potential is used as part of the *hybrid* pair style. The NULL values -are placeholders for atom types that will be used with other -potentials. +are placeholders for atom types that will be used with other potentials. -The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that are not blank or -comments (starting with #) define parameters for a triplet of -elements. The parameters in a single entry correspond to the two-body -and three-body coefficients in the formula above. Here, also the suffix -".sw" is used though the original Stillinger-Weber file format is supplemented -with four additional lines per parameter block to specify the tabulated -three-body interaction. A single entry then contains: +The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that +are not blank or comments (starting with #) define parameters for a +triplet of elements. The parameters in a single entry correspond to the +two-body and three-body coefficients in the formula above. Here, also +the suffix ".sw" is used though the original Stillinger-Weber file +format is supplemented with four additional lines per parameter block to +specify the tabulated three-body interaction. A single entry then +contains: * element 1 (the center atom in a 3-body interaction) * element 2 @@ -111,11 +118,12 @@ three-body interaction. A single entry then contains: * N The A, B, p, and q parameters are used only for two-body interactions. -The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used -for three-body interactions in the original Stillinger-Weber style, are read -in but ignored in this modified pair style. The :math:`\epsilon` parameter is only used -for two-body interactions in this modified pair style and not for the three-body -terms. The :math:`\sigma` and *a* parameters are used for both two-body and three-body +The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used for +three-body interactions in the original Stillinger-Weber style, are read +in but ignored in this modified pair style. The :math:`\epsilon` +parameter is only used for two-body interactions in this modified pair +style and not for the three-body terms. The :math:`\sigma` and *a* +parameters are used for both two-body and three-body interactions. :math:`\gamma` is used only in the three-body interactions, but is defined for pairs of atoms. The non-annotated parameters are unitless. @@ -132,25 +140,25 @@ provides a *tol* value for each of the three-body entries so that they can be separately controlled. If tol = 0.0, then the standard Stillinger-Weber cutoff is used. -The additional parameters *filename*, *keyword*, *style*, and *N* refer to -the tabulated angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. -The tabulated angular potential has to be of the format as used in the -:doc:`angle_style table ` command: +The additional parameters *filename*, *keyword*, *style*, and *N* refer +to the tabulated angular potential +:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. The tabulated angular +potential has to be of the format as used in the :doc:`angle_style table +` command: -An interpolation tables of length *N* is created. The -interpolation is done in one of 2 *styles*: *linear* or *spline*. -For the *linear* style, the angle is used to find 2 surrounding table -values from which an energy or its derivative is computed by linear -interpolation. For the *spline* style, a cubic spline coefficients are computed and -stored at each of the *N* values in the table. The angle is used to -find the appropriate set of coefficients which are used to evaluate a -cubic polynomial which computes the energy or derivative. +An interpolation tables of length *N* is created. The interpolation is +done in one of 2 *styles*: *linear* or *spline*. For the *linear* +style, the angle is used to find 2 surrounding table values from which +an energy or its derivative is computed by linear interpolation. For the +*spline* style, a cubic spline coefficients are computed and stored at +each of the *N* values in the table. The angle is used to find the +appropriate set of coefficients which are used to evaluate a cubic +polynomial which computes the energy or derivative. The *filename* specifies the file containing the tabulated energy and derivative values of :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. -The *keyword* then specifies a section of the file. The -format of this file is as follows (without the -parenthesized comments): +The *keyword* then specifies a section of the file. The format of this +file is as follows (without the parenthesized comments): .. parsed-literal:: @@ -166,31 +174,30 @@ parenthesized comments): A section begins with a non-blank line whose first character is not a "#"; blank lines or lines starting with "#" can be used as comments -between sections. The first line begins with a keyword which -identifies the section. The next line lists (in any -order) one or more parameters for the table. Each parameter is a -keyword followed by one or more numeric values. +between sections. The first line begins with a keyword which identifies +the section. The next line lists (in any order) one or more parameters +for the table. Each parameter is a keyword followed by one or more +numeric values. The parameter "N" is required and its value is the number of table entries that follow. Note that this may be different than the *N* -specified in the Stillinger-Weber potential file. Let -Nsw = *N* in the ".sw" file, and Nfile = "N" in the -tabulated angular file. What LAMMPS does is a preliminary interpolation by -creating splines using the Nfile tabulated values as nodal points. It -uses these to interpolate as needed to generate energy and derivative -values at Ntable different points. The resulting tables of length -Nsw are then used as described above, when computing energy and -force for individual angles and their atoms. This means that if you -want the interpolation tables of length Nsw to match exactly what -is in the tabulated file (with effectively no preliminary -interpolation), you should set Nsw = Nfile. +specified in the Stillinger-Weber potential file. Let Nsw = *N* in the +".sw" file, and Nfile = "N" in the tabulated angular file. What LAMMPS +does is a preliminary interpolation by creating splines using the Nfile +tabulated values as nodal points. It uses these to interpolate as +needed to generate energy and derivative values at Ntable different +points. The resulting tables of length Nsw are then used as described +above, when computing energy and force for individual angles and their +atoms. This means that if you want the interpolation tables of length +Nsw to match exactly what is in the tabulated file (with effectively no +preliminary interpolation), you should set Nsw = Nfile. The "FP" parameter is optional. If used, it is followed by two values fplo and fphi, which are the second derivatives at the innermost and outermost angle settings. These values are needed by the spline -construction routines. If not specified by the "FP" parameter, they -are estimated (less accurately) by the first two and last two -derivative values in the table. +construction routines. If not specified by the "FP" parameter, they are +estimated (less accurately) by the first two and last two derivative +values in the table. The "EQ" parameter is also optional. If used, it is followed by a the equilibrium angle value, which is used, for example, by the :doc:`fix @@ -209,14 +216,15 @@ increase from one line to the next. The angle values must also begin with 0.0 and end with 180.0, i.e. span the full range of possible angles. -Note that one angular potential file can contain many sections, each with a tabulated -potential. LAMMPS reads the file section by section until it finds -one that matches the specified *keyword* of appropriate section of the ".sw" file. +Note that one angular potential file can contain many sections, each +with a tabulated potential. LAMMPS reads the file section by section +until it finds one that matches the specified *keyword* of appropriate +section of the ".sw" file. The Stillinger-Weber potential file must contain entries for all the -elements listed in the pair_coeff command. It can also contain -entries for additional elements not being used in a particular -simulation; LAMMPS ignores those entries. +elements listed in the pair_coeff command. It can also contain entries +for additional elements not being used in a particular simulation; +LAMMPS ignores those entries. For a single-element simulation, only a single entry is required (e.g. SiSiSi). For a two-element simulation, the file must contain 8 @@ -225,40 +233,31 @@ specify SW parameters for all permutations of the two elements interacting in three-body configurations. Thus for 3 elements, 27 entries would be required, etc. -As annotated above, the first element in the entry is the center atom -in a three-body interaction. Thus an entry for SiCC means a Si atom -with 2 C atoms as neighbors. The parameter values used for the -two-body interaction come from the entry where the second and third -elements are the same. Thus the two-body parameters for Si -interacting with C, comes from the SiCC entry. The three-body -angular potential :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` -can in principle be specific to the three elements of the -configuration. However, the user must ensure that it makes physically sense. -Note also that the function :math:`\phi_3` contains two exponential -screening factors with parameter values from the ij pair and ik -pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom -will depend on the three-body parameters for the CSiC entry, and also -on the two-body parameters for the CCC and CSiSi entries. Since the -order of the two neighbors is arbitrary, the three-body parameters -and the tabulated angular potential for -entries CSiC and CCSi should be the same. Similarly, the two-body +As annotated above, the first element in the entry is the center atom in +a three-body interaction. Thus an entry for SiCC means a Si atom with 2 +C atoms as neighbors. The parameter values used for the two-body +interaction come from the entry where the second and third elements are +the same. Thus the two-body parameters for Si interacting with C, comes +from the SiCC entry. The three-body angular potential +:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` can in principle be +specific to the three elements of the configuration. However, the user +must ensure that it makes physically sense. Note also that the function +:math:`\phi_3` contains two exponential screening factors with parameter +values from the ij pair and ik pairs. So :math:`\phi_3` for a C atom +bonded to a Si atom and a second C atom will depend on the three-body +parameters for the CSiC entry, and also on the two-body parameters for +the CCC and CSiSi entries. Since the order of the two neighbors is +arbitrary, the three-body parameters and the tabulated angular potential +for entries CSiC and CCSi should be the same. Similarly, the two-body parameters for entries SiCC and CSiSi should also be the same. The parameters used only for two-body interactions (A, B, p, and q) in -entries whose second and third element are different (e.g. SiCSi) are not -used for anything and can be set to 0.0 if desired. -This is also true for the parameters in :math:`\phi_3` that are -taken from the ij and ik pairs (:math:`\sigma`, *a*, :math:`\gamma`) +entries whose second and third element are different (e.g. SiCSi) are +not used for anything and can be set to 0.0 if desired. This is also +true for the parameters in :math:`\phi_3` that are taken from the ij and +ik pairs (:math:`\sigma`, *a*, :math:`\gamma`) ----------- - -.. include:: accel_styles.rst - -.. note:: - - When using the INTEL package with this style, there is an additional - 5 to 10 percent performance improvement when the Stillinger-Weber - parameters p and q are set to 4 and 0 respectively. These - parameters are common for modeling silicon and water. +Additional input files and reference data can be found at: +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/spce/3body_sw ---------- @@ -266,16 +265,17 @@ Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" For atom type pairs I,J and I != J, where types I and J correspond to -two different element types, mixing is performed by LAMMPS as -described above from values in the potential file, but not for the -tabulated angular potential file. +two different element types, mixing is performed by LAMMPS as described +above from values in the potential file, but not for the tabulated +angular potential file. This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. -Thus, you need to re-specify the pair_style and pair_coeff commands in an input -script that reads a restart file. +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the @@ -286,15 +286,13 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -This is a user pair style. For more information, see :ref:`Scherer1 -`. It is only enabled if LAMMPS was explicitly built with it. +This pair style is part of the MANYBODY package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This pair style requires the :doc:`newton ` setting to be "on" for pair interactions. -For an example of an extended Stillinger-Weber potential file, have a look at the tutorial -in the tutorial folder. - Related commands """""""""""""""" diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst index 5e2503fc3f..68661270c9 100644 --- a/doc/src/pair_threebody_table.rst +++ b/doc/src/pair_threebody_table.rst @@ -19,18 +19,28 @@ Examples .. code-block:: LAMMPS pair_style threebody/table - pair_coeff * * spce.3b type - pair_coeff * * GaN.3b Ga N Ga + pair_coeff * * spce2.3b type1 type2 + pair_style hybrid/overlay table linear 1200 threebody/table + pair_coeff 1 1 table table_CG_CG.txt VOTCA + pair_coeff * * threebody/table spce.3b type + +Used in example input scripts: + + .. parsed-literal:: + + examples/PACKAGES/manybody_table/in.spce + examples/PACKAGES/manybody_table/in.spce2 Description """"""""""" -The *threebody/table* style is a pair style for generic tabulated three-body -interactions. It has been developed for (coarse-grained) simulations -(of water) with Kernel-based machine learning (ML) potentials -(:ref:`Scherer2 `). As for many other MANYBODY package pair styles -the energy of a system is computed as a sum over three-body terms: +The *threebody/table* style is a pair style for generic tabulated +three-body interactions. It has been developed for (coarse-grained) +simulations (of water) with Kernel-based machine learning (ML) +potentials (:ref:`Scherer2 `). As for many other MANYBODY +package pair styles the energy of a system is computed as a sum over +three-body terms: .. math:: @@ -40,24 +50,25 @@ The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`cut`. In contrast to the Stillinger-Weber potential, all forces are not calculated analytically, but read in from a three-body force/energy table which can be generated -with the csg_ml app of VOTCA as available at: https://gitlab.mpcdf.mpg.de/votca/votca. +with the csg_ml app of VOTCA as available at: +https://gitlab.mpcdf.mpg.de/votca/votca. -Only a single pair_coeff command is used with the *threebody/table* style -which specifies a threebody potential (".3b") file with parameters for all -needed elements. These are then mapped to LAMMPS atom types by specifying -N_el additional arguments after the ".3b" filename in the pair_coeff command, -where N_el is the number of LAMMPS atom types: +Only a single pair_coeff command is used with the *threebody/table* +style which specifies a threebody potential (".3b") file with parameters +for all needed elements. These are then mapped to LAMMPS atom types by +specifying N_el additional arguments after the ".3b" filename in the +pair_coeff command, where N_el is the number of LAMMPS atom types: * ".3b" filename * N_el element names = mapping of threebody elements to atom types -See the :doc:`pair_coeff ` page for alternate ways -to specify the path for the potential file. +See the :doc:`pair_coeff ` page for alternate ways to +specify the path for the potential file. -As an example, imagine a file SiC.3b has three-body values for -Si and C. If your LAMMPS simulation has 4 atoms types and you want -the first 3 to be Si, and the fourth to be C, you would use the following -pair_coeff command: +As an example, imagine a file SiC.3b has three-body values for Si and C. +If your LAMMPS simulation has 4 atoms types and you want the first 3 to +be Si, and the fourth to be C, you would use the following pair_coeff +command: .. code-block:: LAMMPS @@ -66,17 +77,17 @@ pair_coeff command: The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the ".3b" file. The final C argument maps LAMMPS atom type 4 -to the C element in the threebody file. If a mapping value is specified as -NULL, the mapping is not performed. This can be used when a *threebody/table* -potential is used as part of the *hybrid* pair style. The NULL values -are placeholders for atom types that will be used with other -potentials. +to the C element in the threebody file. If a mapping value is specified +as NULL, the mapping is not performed. This can be used when a +*threebody/table* potential is used as part of the *hybrid* pair style. +The NULL values are placeholders for atom types that will be used with +other potentials. The three-body files have a ".3b" suffix. Lines that are not blank or comments (starting with #) define parameters for a triplet of -elements. The parameters in a single entry specify to the -(three-body) cutoff distance and the tabulated -three-body interaction. A single entry then contains: +elements. The parameters in a single entry specify to the (three-body) +cutoff distance and the tabulated three-body interaction. A single entry +then contains: * element 1 (the center atom in a 3-body interaction) * element 2 @@ -87,33 +98,33 @@ three-body interaction. A single entry then contains: * style * N -The parameter :math:`cut` is the (three-body) cutoff distance. -When set to 0, no interaction is calculated for this element triplet. -The parameters *filename*, *keyword*, *style*, and *N* refer to -the tabulated three-body potential. +The parameter :math:`cut` is the (three-body) cutoff distance. When set +to 0, no interaction is calculated for this element triplet. The +parameters *filename*, *keyword*, *style*, and *N* refer to the +tabulated three-body potential. The tabulation is done on a three-dimensional grid of the two distances -:math:`r_{ij}` and :math:`r_{ik}` as well as the angle :math:`\theta_{ijk}` -which is constructed in the following way. There are two different cases. -If element 2 and element 3 are of the same type (e.g. SiCC), the distance -:math:`r_{ij}` is varied in "N" steps from rmin to rmax and the distance -:math:`r_{ik}` is varied from :math:`r_{ij}` to rmax. This can be done, -due to the symmetry of the triplet. If element 2 and element 3 are not -of the same type (e.g. SiCSi), there is no additional symmetry and the -distance :math:`r_{ik}` is also varied from rmin to rmax in "N" steps. -The angle :math:`\theta_{ijk}` is always varied in "2N" steps from -(0.0 + 180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number -of table entries is "M = N * N * (N+1)" for the symmetric (element 2 and element 3 -are of the same type) and "M = 2 * N * N * N" for the general case -(element 2 and element 3 are not of the same type). +:math:`r_{ij}` and :math:`r_{ik}` as well as the angle +:math:`\theta_{ijk}` which is constructed in the following way. There +are two different cases. If element 2 and element 3 are of the same +type (e.g. SiCC), the distance :math:`r_{ij}` is varied in "N" steps +from rmin to rmax and the distance :math:`r_{ik}` is varied from +:math:`r_{ij}` to rmax. This can be done, due to the symmetry of the +triplet. If element 2 and element 3 are not of the same type +(e.g. SiCSi), there is no additional symmetry and the distance +:math:`r_{ik}` is also varied from rmin to rmax in "N" steps. The angle +:math:`\theta_{ijk}` is always varied in "2N" steps from (0.0 + +180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number of +table entries is "M = N * N * (N+1)" for the symmetric (element 2 and +element 3 are of the same type) and "M = 2 * N * N * N" for the general +case (element 2 and element 3 are not of the same type). -The forces on all three particles I, J, and K of a triplet -of this type of three-body interaction potential -(:math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`) lie within -the plane defined by the three inter-particle distance vectors -:math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and :math:`{\mathbf r}_{jk}`. -This property is used to project the forces onto the inter-particle -distance vectors as follows +The forces on all three particles I, J, and K of a triplet of this type +of three-body interaction potential (:math:`\phi_3 (r_{ij}, r_{ik}, +\theta_{ijk})`) lie within the plane defined by the three inter-particle +distance vectors :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and +:math:`{\mathbf r}_{jk}`. This property is used to project the forces +onto the inter-particle distance vectors as follows .. math:: @@ -133,18 +144,18 @@ distance vectors as follows {\mathbf r}_{jk} \\ \end{pmatrix} -and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`, -:math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as well as the energy of a triplet e. -Due to symmetry reasons, the following relations hold: :math:`f_{i1}=-f_{j1}`, -:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair style the -forces are read in directly, a correct MD simulation is also performed in the case that -the triplet energies are set to e=0. +and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, +:math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as +well as the energy of a triplet e. Due to symmetry reasons, the +following relations hold: :math:`f_{i1}=-f_{j1}`, +:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair +style the forces are read in directly, a correct MD simulation is also +performed in the case that the triplet energies are set to e=0. The *filename* specifies the file containing the tabulated energy and -derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`. -The *keyword* then specifies a section of the file. The -format of this file is as follows (without the -parenthesized comments): +derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`. The +*keyword* then specifies a section of the file. The format of this file +is as follows (without the parenthesized comments): .. parsed-literal:: @@ -160,45 +171,51 @@ parenthesized comments): A section begins with a non-blank line whose first character is not a "#"; blank lines or lines starting with "#" can be used as comments -between sections. The first line begins with a keyword which -identifies the section. The next line lists (in any -order) one or more parameters for the table. Each parameter is a -keyword followed by one or more numeric values. +between sections. The first line begins with a keyword which identifies +the section. The next line lists (in any order) one or more parameters +for the table. Each parameter is a keyword followed by one or more +numeric values. -The parameter "N" is required. It should be the same than the parameter "N" of the ".3b" file, -otherwise its value is overwritten. "N" determines the number of table -entries "M" that follow: "M = N * N * (N+1)" (symmetric triplet, e.g. SiCC) or -"M = 2 * N * N * N" (asymmetric triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872" -in the above symmetric example. The parameters "rmin" and "rmax" are also required +The parameter "N" is required. It should be the same than the parameter +"N" of the ".3b" file, otherwise its value is overwritten. "N" +determines the number of table entries "M" that follow: "M = N * N * +(N+1)" (symmetric triplet, e.g. SiCC) or "M = 2 * N * N * N" (asymmetric +triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872" in the above +symmetric example. The parameters "rmin" and "rmax" are also required and determine the minimum and maximum of the inter-particle distances :math:`r_{ij}` and :math:`r_{ik}`. -Following a blank line, the next M lines of the angular table file list the tabulated values. -On each line, the first value is the index from 1 to M, the second value is the distance -:math:`r_{ij}`, the third value is the distance :math:`r_{ik}`, the fourth value -is the angle :math:`\theta_{ijk})`, the next six values are the force constants :math:`f_{i1}`, -:math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, and the -last value is the energy e. +Following a blank line, the next M lines of the angular table file list +the tabulated values. On each line, the first value is the index from 1 +to M, the second value is the distance :math:`r_{ij}`, the third value +is the distance :math:`r_{ik}`, the fourth value is the angle +:math:`\theta_{ijk})`, the next six values are the force constants +:math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, +:math:`f_{k1}`, and :math:`f_{k2}`, and the last value is the energy e. -Note that one three-body potential file can contain many sections, each with a tabulated -potential. LAMMPS reads the file section by section until it finds -one that matches the specified *keyword* of appropriate section of the ".3b" file. +Note that one three-body potential file can contain many sections, each +with a tabulated potential. LAMMPS reads the file section by section +until it finds one that matches the specified *keyword* of appropriate +section of the ".3b" file. -At the moment, only the *style* *linear* is allowed and implemented. After reading in the -force table, it is internally stored in LAMMPS as a lookup table. For each triplet -configuration occurring in the simulation within the cutoff distance, -the next nearest tabulated triplet configuration is looked up. No interpolation is done. -This allows for a very efficient force calculation -with the stored force constants and energies. Due to the know table structure, the lookup -can be done efficiently. It has been tested (:ref:`Scherer2 `) that with a reasonably -small bin size, the accuracy and speed is comparable to that of a Stillinger-Weber potential -with tabulated three-body interactions (:doc:`pair_style sw/angle/table `) while -the table format of this pair style allows for more flexible three-body interactions. +At the moment, only the *style* *linear* is allowed and +implemented. After reading in the force table, it is internally stored +in LAMMPS as a lookup table. For each triplet configuration occurring in +the simulation within the cutoff distance, the next nearest tabulated +triplet configuration is looked up. No interpolation is done. This +allows for a very efficient force calculation with the stored force +constants and energies. Due to the know table structure, the lookup can +be done efficiently. It has been tested (:ref:`Scherer2 `) +that with a reasonably small bin size, the accuracy and speed is +comparable to that of a Stillinger-Weber potential with tabulated +three-body interactions (:doc:`pair_style sw/angle/table +`) while the table format of this pair style allows +for more flexible three-body interactions. -As for the Stillinger-Weber potential, the three-body potential file must contain entries for all the -elements listed in the pair_coeff command. It can also contain -entries for additional elements not being used in a particular -simulation; LAMMPS ignores those entries. +As for the Stillinger-Weber potential, the three-body potential file +must contain entries for all the elements listed in the pair_coeff +command. It can also contain entries for additional elements not being +used in a particular simulation; LAMMPS ignores those entries. For a single-element simulation, only a single entry is required (e.g. SiSiSi). For a two-element simulation, the file must contain 8 @@ -207,16 +224,17 @@ specify threebody parameters for all permutations of the two elements interacting in three-body configurations. Thus for 3 elements, 27 entries would be required, etc. -As annotated above, the first element in the entry is the center atom -in a three-body interaction. Thus an entry for SiCC means a Si atom -with 2 C atoms as neighbors. The tabulated three-body forces can in -principle be specific to the three elements of the configuration. -However, the user must ensure that it makes physically sense. -E.g., the tabulated three-body forces for the -entries CSiC and CCSi should be the same exchanging :math:`r_{ij}` with -r_{ik}, :math:`f_{j1}` with :math:`f_{k1}`, -and :math:`f_{j2}` with :math:`f_{k2}`. +As annotated above, the first element in the entry is the center atom in +a three-body interaction. Thus an entry for SiCC means a Si atom with 2 +C atoms as neighbors. The tabulated three-body forces can in principle +be specific to the three elements of the configuration. However, the +user must ensure that it makes physically sense. E.g., the tabulated +three-body forces for the entries CSiC and CCSi should be the same +exchanging :math:`r_{ij}` with r_{ik}, :math:`f_{j1}` with +:math:`f_{k1}`, and :math:`f_{j2}` with :math:`f_{k2}`. +Additional input files and reference data can be found at: +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/ml ---------- @@ -228,9 +246,10 @@ As all interactions are tabulated, no mixing is performed. This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. -Thus, you need to re-specify the pair_style and pair_coeff commands in an input -script that reads a restart file. +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the @@ -241,15 +260,13 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -This is a user pair style. For more information, see :ref:`Scherer2 `. It is only enabled -if LAMMPS was explicitly built with it. +This pair style is part of the MANYBODY package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This pair style requires the :doc:`newton ` setting to be "on" for pair interactions. -For an example of a three-body potential file, have a look at the tutorial -in the tutorial folder. - Related commands """""""""""""""" From 2742517a4f0aa0eb272b4dd2e8158a38b40c4723 Mon Sep 17 00:00:00 2001 From: Olav Galteland Date: Thu, 2 Jun 2022 18:26:09 +0200 Subject: [PATCH 071/159] Clean up of stress/cartesian --- .../compute_stress_cartesian.cpp | 146 ++++-------------- src/EXTRA-COMPUTE/compute_stress_cartesian.h | 24 ++- 2 files changed, 51 insertions(+), 119 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 5a92f6c347..3385002fb8 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -80,21 +80,23 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg dir2 = 0; bin_width1 = utils::numeric(FLERR, arg[4], false, lmp); - bin_width2 = 0.0; + bin_width2 = domain->boxhi[dir2]-domain->boxlo[dir2]; nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1); nbins2 = 1; + // adjust bin width if not a perfect match - invV = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1; - if ((fabs(invV - bin_width1) > SMALL) && (comm->me == 0)) - utils::logmesg(lmp, "Adjusting first bin width for compute {} from {:.6f} to {:.6f}\n", style, - bin_width1, invV); - bin_width1 = invV; + double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1; + if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0)) + utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", + style, bin_width1, tmp_binwidth); + bin_width1 = tmp_binwidth; if (bin_width1 <= 0.0) error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1]) error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box."); - + + invV = bin_width1; if (dims == 2) { if (strcmp(arg[5], "x") == 0) dir2 = 0; @@ -107,7 +109,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg bin_width2 = utils::numeric(FLERR, arg[6], false, lmp); nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2); - double tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2; + + // adjust bin width if not a perfect match + tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2; if ((fabs(tmp_binwidth - bin_width2) > SMALL) && (comm->me == 0)) utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", style, bin_width2, tmp_binwidth); @@ -132,6 +136,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg size_array_cols = 7 + dims; // dir1, dir2, number density, pkxx, pkyy, pkzz, pcxx, pcyy, pczz size_array_rows = nbins1 * nbins2; + memory->create(v0x, nbins1 * nbins2, "v0x"); + memory->create(v0y, nbins1 * nbins2, "v0y"); + memory->create(v0z, nbins1 * nbins2, "v0z"); memory->create(dens, nbins1 * nbins2, "dens"); memory->create(pkxx, nbins1 * nbins2, "pkxx"); memory->create(pkyy, nbins1 * nbins2, "pkyy"); @@ -154,6 +161,9 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg ComputeStressCartesian::~ComputeStressCartesian() { memory->destroy(dens); + memory->destroy(v0x); + memory->destroy(v0y); + memory->destroy(v0z); memory->destroy(pkxx); memory->destroy(pkyy); memory->destroy(pkzz); @@ -230,6 +240,9 @@ void ComputeStressCartesian::compute_array() // Zero arrays for (bin = 0; bin < nbins1 * nbins2; bin++) { tdens[bin] = 0; + v0x[bin] = 0; + v0y[bin] = 0; + v0z[bin] = 0; tpkxx[bin] = 0; tpkyy[bin] = 0; tpkzz[bin] = 0; @@ -237,7 +250,7 @@ void ComputeStressCartesian::compute_array() tpcyy[bin] = 0; tpczz[bin] = 0; } - + // calculate number density and kinetic contribution to pressure for (i = 0; i < nlocal; i++) { bin1 = (int) (x[i][dir1] / bin_width1) % nbins1; @@ -246,9 +259,9 @@ void ComputeStressCartesian::compute_array() j = bin1 + bin2 * nbins1; tdens[j] += 1; - tpkxx[j] += mass[type[i]] * v[i][0] * v[i][0]; - tpkyy[j] += mass[type[i]] * v[i][1] * v[i][1]; - tpkzz[j] += mass[type[i]] * v[i][2] * v[i][2]; + tpkxx[j] += mass[type[i]] * (v[i][0]-v0x[j]) * (v[i][0]-v0x[j]); + tpkyy[j] += mass[type[i]] * (v[i][1]-v0y[j]) * (v[i][1]-v0y[j]); + tpkzz[j] += mass[type[i]] * (v[i][2]-v0z[j]) * (v[i][2]-v0z[j]); } // loop over neighbors of my atoms @@ -314,8 +327,7 @@ void ComputeStressCartesian::compute_array() // Check if inside cut-off if (rsq >= cutsq[itype][jtype]) continue; pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair); - if (dims == 1) compute_pressure_1d(fpair, xi1, xj1, delx, dely, delz); - if (dims == 2) compute_pressure_2d(fpair, xi1, xi2, xj1, xj2, delx, dely, delz); + compute_pressure(fpair, xi1, xi2, xj1, xj2, delx, dely, delz); } } @@ -353,107 +365,9 @@ void ComputeStressCartesian::compute_array() } } -void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx, - double dely, double delz) -{ - int bin_s, bin_e, bin_step, bin, bin_limit; - double xa, xb; - if (xi < domain->boxlo[dir1]) - xi += (domain->boxhi[dir1] - domain->boxlo[dir1]); - else if (xi > domain->boxhi[dir1]) - xi -= (domain->boxhi[dir1] - domain->boxlo[dir1]); - if (xj < domain->boxlo[dir1]) - xj += (domain->boxhi[dir1] - domain->boxlo[dir1]); - else if (xj > domain->boxhi[dir1]) - xj -= (domain->boxhi[dir1] - domain->boxlo[dir1]); - - // Integrating contour from bin_s to bin_e - bin_s = ((int) lround((xi - domain->boxlo[dir1]) / bin_width1)) % nbins1; - bin_e = ((int) lround((xj - domain->boxlo[dir1]) / bin_width1)) % nbins1; - - // If not periodic in dir1 - if (domain->periodicity[dir1] == 0) { - bin_s = ((int) lround((xi - domain->boxlo[dir1]) / bin_width1)); - bin_e = ((int) lround((xj - domain->boxlo[dir1]) / bin_width1)); - - if (bin_e == nbins1) bin_e--; - if (bin_s == nbins1) bin_s--; - } - - bin_step = 1; - if (domain->periodicity[dir1] == 1) { - if (bin_e - bin_s > 0.5 * nbins1) - bin_step = -1; - else if (bin_s - bin_e > 0.5 * nbins1) - bin_step = 1; - else if (bin_s > bin_e) - bin_step = -1; - } else { - if (bin_s > bin_e) bin_step = -1; - } - if (domain->periodicity[dir1] == 1) - bin_limit = (bin_e + bin_step) % nbins1 < 0 ? (bin_e + bin_step) % nbins1 + nbins1 - : (bin_e + bin_step) % nbins1; - else - bin_limit = bin_e + bin_step; - - bin = bin_s; - // Integrate from bin_s to bin_e with step bin_step. - while (bin < bin_limit) { - - // Calculating exit and entry point (xa, xb). Checking if inside current bin. - if (bin == bin_s) { - if (domain->periodicity[dir1] == 1) - xa = fmod(xi, domain->boxhi[dir1]) + domain->boxlo[dir1]; - else - xa = xi; - } else - xa = (bin_step == 1) ? bin * bin_width1 : (bin + 1) * bin_width1; - if (bin == bin_e) { - if (domain->periodicity[dir1] == 1) - xb = fmod(xj, domain->boxhi[dir1]) + domain->boxlo[dir1]; - else - xb = xj; - } else - xb = (bin_step == 1) ? (bin + 1) * bin_width1 : bin * bin_width1; - - if (bin < 0 || bin >= nbins1) error->all(FLERR, "ERROR: Bin outside simulation."); - - if (bin_s != bin_e) { - if (dir1 == 0) { - tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / delx; - tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / delx; - tpczz[bin] += (fpair * delz * delz) * (xb - xa) / delx; - } else if (dir1 == 1) { - tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / dely; - tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / dely; - tpczz[bin] += (fpair * delz * delz) * (xb - xa) / dely; - } else if (dir1 == 2) { - tpcxx[bin] += (fpair * delx * delx) * (xb - xa) / delz; - tpcyy[bin] += (fpair * dely * dely) * (xb - xa) / delz; - tpczz[bin] += (fpair * delz * delz) * (xb - xa) / delz; - } - } - // Particle i and j in same bin. Avoiding zero divided by zero. - else { - tpcxx[bin] += fpair * delx * delx; - tpcyy[bin] += fpair * dely * dely; - tpczz[bin] += fpair * delz * delz; - } - - // Stepping bin to next bin - if (domain->periodicity[dir1] == 1) - bin = (bin + bin_step) % nbins1 < 0 ? (bin + bin_step) % nbins1 + nbins1 - : (bin + bin_step) % nbins1; - else - bin = bin + bin_step; - } -} - -void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double /*xj*/, - double /*yj*/, double delx, double dely, - double delz) +void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj, + double yj, double delx, double dely, double delz) { int bin1, bin2, next_bin1, next_bin2; double la = 0.0, lb = 0.0, l_sum = 0.0; @@ -464,7 +378,7 @@ void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double next_bin1 = (int) floor(xi / bin_width1); next_bin2 = (int) floor(yi / bin_width2); - + // Integrating along line while (lb < 1.0) { bin1 = next_bin1; @@ -529,5 +443,5 @@ memory usage of data double ComputeStressCartesian::memory_usage() { - return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double); + return (14.0 + dims + 10) * (double) (nbins1 * nbins2) * sizeof(double); } diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h index 30ddc8e45e..0478e08b93 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -38,14 +38,32 @@ class ComputeStressCartesian : public Compute { double bin_width1, bin_width2, invV; // Number density, kinetic and configurational contribution to the pressure. - double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz; + double *v0x, *v0y, *v0z, *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz; double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz; class NeighList *list; - void compute_pressure_1d(double, double, double, double, double, double); - void compute_pressure_2d(double, double, double, double, double, double, double, double); + void compute_pressure(double, double, double, double, double, double, double, double); }; } // namespace LAMMPS_NS #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: No pair style is defined for compute stress/cartesian + +Self-explanatory. + +E: Pair style does not support compute stress/cartesian + +The pair style does not have a single() function, so it can +not be invoked by compute stress/cartesian. + +*/ From 954700dea5cadf0b2217da31d558d99b10b487be Mon Sep 17 00:00:00 2001 From: Olav Galteland Date: Thu, 2 Jun 2022 18:28:04 +0200 Subject: [PATCH 072/159] Updated memory calculation and removed unused variables --- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 2 +- src/EXTRA-COMPUTE/compute_stress_cartesian.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 3385002fb8..a52779ebdd 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -443,5 +443,5 @@ memory usage of data double ComputeStressCartesian::memory_usage() { - return (14.0 + dims + 10) * (double) (nbins1 * nbins2) * sizeof(double); + return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double); } diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h index 0478e08b93..1aa7f34f6e 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -38,7 +38,7 @@ class ComputeStressCartesian : public Compute { double bin_width1, bin_width2, invV; // Number density, kinetic and configurational contribution to the pressure. - double *v0x, *v0y, *v0z, *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz; + double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz; double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz; class NeighList *list; void compute_pressure(double, double, double, double, double, double, double, double); From fc468accf57992edd8e688feb88dcabcba3f28c7 Mon Sep 17 00:00:00 2001 From: Olav Galteland Date: Thu, 2 Jun 2022 18:34:48 +0200 Subject: [PATCH 073/159] clang-format and removed more unused variables --- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 15 +++------------ 1 file changed, 3 insertions(+), 12 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index a52779ebdd..62dfbfd12a 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -136,9 +136,6 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg size_array_cols = 7 + dims; // dir1, dir2, number density, pkxx, pkyy, pkzz, pcxx, pcyy, pczz size_array_rows = nbins1 * nbins2; - memory->create(v0x, nbins1 * nbins2, "v0x"); - memory->create(v0y, nbins1 * nbins2, "v0y"); - memory->create(v0z, nbins1 * nbins2, "v0z"); memory->create(dens, nbins1 * nbins2, "dens"); memory->create(pkxx, nbins1 * nbins2, "pkxx"); memory->create(pkyy, nbins1 * nbins2, "pkyy"); @@ -161,9 +158,6 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg ComputeStressCartesian::~ComputeStressCartesian() { memory->destroy(dens); - memory->destroy(v0x); - memory->destroy(v0y); - memory->destroy(v0z); memory->destroy(pkxx); memory->destroy(pkyy); memory->destroy(pkzz); @@ -240,9 +234,6 @@ void ComputeStressCartesian::compute_array() // Zero arrays for (bin = 0; bin < nbins1 * nbins2; bin++) { tdens[bin] = 0; - v0x[bin] = 0; - v0y[bin] = 0; - v0z[bin] = 0; tpkxx[bin] = 0; tpkyy[bin] = 0; tpkzz[bin] = 0; @@ -259,9 +250,9 @@ void ComputeStressCartesian::compute_array() j = bin1 + bin2 * nbins1; tdens[j] += 1; - tpkxx[j] += mass[type[i]] * (v[i][0]-v0x[j]) * (v[i][0]-v0x[j]); - tpkyy[j] += mass[type[i]] * (v[i][1]-v0y[j]) * (v[i][1]-v0y[j]); - tpkzz[j] += mass[type[i]] * (v[i][2]-v0z[j]) * (v[i][2]-v0z[j]); + tpkxx[j] += mass[type[i]] * v[i][0] * v[i][0]; + tpkyy[j] += mass[type[i]] * v[i][1] * v[i][1]; + tpkzz[j] += mass[type[i]] * v[i][2] * v[i][2]; } // loop over neighbors of my atoms From a74f64a737af4102c39213846f0f4f258e117c87 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 12:55:23 -0400 Subject: [PATCH 074/159] do not allow per-atom arrays to shrink --- src/atom_vec.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index deff0cfd58..dbacf2237a 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -207,7 +207,7 @@ void AtomVec::grow(int n) if (n == 0) grow_nmax(); else - nmax = n; + nmax = MAX(n,nmax); atom->nmax = nmax; if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big"); From 9d252fe0d24dce0fd40c2b758e13905670cd2002 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 12:57:45 -0400 Subject: [PATCH 075/159] remove error docs and apply clang-format --- .../compute_stress_cartesian.cpp | 19 +++++++++---------- src/EXTRA-COMPUTE/compute_stress_cartesian.h | 19 ------------------- 2 files changed, 9 insertions(+), 29 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 62dfbfd12a..25c3117b0f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -80,22 +80,22 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg dir2 = 0; bin_width1 = utils::numeric(FLERR, arg[4], false, lmp); - bin_width2 = domain->boxhi[dir2]-domain->boxlo[dir2]; + bin_width2 = domain->boxhi[dir2] - domain->boxlo[dir2]; nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1); nbins2 = 1; - + // adjust bin width if not a perfect match double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1; if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0)) - utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", - style, bin_width1, tmp_binwidth); + utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", style, + bin_width1, tmp_binwidth); bin_width1 = tmp_binwidth; if (bin_width1 <= 0.0) error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1]) error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box."); - + invV = bin_width1; if (dims == 2) { if (strcmp(arg[5], "x") == 0) @@ -109,7 +109,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg bin_width2 = utils::numeric(FLERR, arg[6], false, lmp); nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2); - + // adjust bin width if not a perfect match tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2; if ((fabs(tmp_binwidth - bin_width2) > SMALL) && (comm->me == 0)) @@ -241,7 +241,7 @@ void ComputeStressCartesian::compute_array() tpcyy[bin] = 0; tpczz[bin] = 0; } - + // calculate number density and kinetic contribution to pressure for (i = 0; i < nlocal; i++) { bin1 = (int) (x[i][dir1] / bin_width1) % nbins1; @@ -356,9 +356,8 @@ void ComputeStressCartesian::compute_array() } } - void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj, - double yj, double delx, double dely, double delz) + double yj, double delx, double dely, double delz) { int bin1, bin2, next_bin1, next_bin2; double la = 0.0, lb = 0.0, l_sum = 0.0; @@ -369,7 +368,7 @@ void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi next_bin1 = (int) floor(xi / bin_width1); next_bin2 = (int) floor(yi / bin_width2); - + // Integrating along line while (lb < 1.0) { bin1 = next_bin1; diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h index 1aa7f34f6e..63e33a5407 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -48,22 +48,3 @@ class ComputeStressCartesian : public Compute { #endif #endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: No pair style is defined for compute stress/cartesian - -Self-explanatory. - -E: Pair style does not support compute stress/cartesian - -The pair style does not have a single() function, so it can -not be invoked by compute stress/cartesian. - -*/ From 260a5f4d52828774c5d54b70abc09d4cf06842b7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 14:39:08 -0400 Subject: [PATCH 076/159] update false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 319d1b0a41..32b132be16 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1564,6 +1564,7 @@ jpeglib jpg JPG jpl +json Jth jtranch jtype @@ -3213,6 +3214,7 @@ statvolt stdin stdio stdlib +stdout steelblue Stegailov Steinbach From 2a054c17beacbbe0a16644699b2dcb99165bb98a Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Thu, 2 Jun 2022 23:01:54 +0200 Subject: [PATCH 077/159] - set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there - updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt) --- cmake/Modules/Packages/ML-PACE.cmake | 2 +- lib/pace/Install.py | 2 +- src/ML-PACE/pair_pace.cpp | 6 ++++-- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 8f8d93f3ae..adfdd8ebf8 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/lib/pace/Install.py b/lib/pace/Install.py index 165b90774e..790acd4cf4 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -24,7 +24,7 @@ checksums = { \ 'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', - 'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12' + 'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f' } diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 56463a921e..87e580b8d3 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -180,7 +180,7 @@ void PairPACE::compute(int eflag, int vflag) try { aceimpl->ace->compute_atom(i, x, type, jnum, jlist); - } catch (exception &e) { + } catch (std::exception &e) { error->one(FLERR, e.what()); } @@ -317,7 +317,9 @@ void PairPACE::coeff(int narg, char **arg) for (int i = 1; i <= n; i++) { char *elemname = arg[2 + i]; if (strcmp(elemname, "NULL") == 0) { - aceimpl->ace->element_type_mapping(i) = 0; + // species_type=-1 value will not reach ACE Evaluator::compute_atom, + // but if it will ,then error will be thrown there + aceimpl->ace->element_type_mapping(i) = -1; map[i] = -1; if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i); } else { From aad4d093b822f1baa6cfe3ceea531c684a3a9edf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 18:18:32 -0400 Subject: [PATCH 078/159] correctly handle the situation that the build folder may have multiple libs downloaded --- cmake/Modules/LAMMPSUtils.cmake | 18 ++++++++++++++++++ cmake/Modules/Packages/ML-PACE.cmake | 2 +- 2 files changed, 19 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 943c3d851e..9f624fc007 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -24,6 +24,24 @@ function(validate_option name values) endif() endfunction(validate_option) +# helper function for getting the most recently modified file or folder from a glob pattern +function(get_newest_file path variable) + file(GLOB _dirs ${path}) + set(_besttime 2000-01-01T00:00:00) + set(_bestfile "") + foreach(_dir ${_dirs}) + file(TIMESTAMP ${_dir} _newtime) + if(_newtime IS_NEWER_THAN _besttime) + set(_bestfile ${_dir}) + set(_besttime ${_newtime}) + endif() + endforeach() + if(_bestfile STREQUAL "") + message(FATAL_ERROR "Could not find valid path at: ${path}") + endif() + set(${variable} ${_bestfile} PARENT_SCOPE) +endfunction() + function(get_lammps_version version_header variable) file(STRINGS ${version_header} line REGEX LAMMPS_VERSION) set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index adfdd8ebf8..c647c8873a 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -13,8 +13,8 @@ execute_process( COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) +get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) -file(GLOB lib-pace ${CMAKE_BINARY_DIR}/lammps-user-pace-*) # enforce building libyaml-cpp as static library and turn off optional features set(YAML_BUILD_SHARED_LIBS OFF) set(YAML_CPP_BUILD_CONTRIB OFF) From f68247ad6aed9cfd41b818095e05dfa1dae6f586 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jun 2022 05:10:00 -0400 Subject: [PATCH 079/159] add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers --- cmake/presets/mingw-cross.cmake | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 81db71729a..29de394b8e 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -46,8 +46,9 @@ set(WIN_PACKAGES MISC ML-HDNNP ML-IAP - ML-SNAP + ML-PACE ML-RANN + ML-SNAP MOFFF MOLECULE MOLFILE @@ -56,6 +57,7 @@ set(WIN_PACKAGES ORIENT PERI PHONON + PLUGIN POEMS PTM QEQ From f9b5679c0078e2fe3b312dd273d5370249dd7fe7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jun 2022 07:16:19 -0400 Subject: [PATCH 080/159] remove unused function arguments --- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 6 +++--- src/EXTRA-COMPUTE/compute_stress_cartesian.h | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 25c3117b0f..f873c70bae 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -318,7 +318,7 @@ void ComputeStressCartesian::compute_array() // Check if inside cut-off if (rsq >= cutsq[itype][jtype]) continue; pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair); - compute_pressure(fpair, xi1, xi2, xj1, xj2, delx, dely, delz); + compute_pressure(fpair, xi1, xi2, delx, dely, delz); } } @@ -356,8 +356,8 @@ void ComputeStressCartesian::compute_array() } } -void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj, - double yj, double delx, double dely, double delz) +void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double delx, + double dely, double delz) { int bin1, bin2, next_bin1, next_bin2; double la = 0.0, lb = 0.0, l_sum = 0.0; diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h index 63e33a5407..d4505a1e8e 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -41,7 +41,7 @@ class ComputeStressCartesian : public Compute { double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz; double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz; class NeighList *list; - void compute_pressure(double, double, double, double, double, double, double, double); + void compute_pressure(double, double, double, double, double, double); }; } // namespace LAMMPS_NS From 7c4d77f7765eec4d989900357c729646891a0f38 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jun 2022 07:36:25 -0400 Subject: [PATCH 081/159] tweak epsilon for portability --- unittest/force-styles/tests/manybody-pair-pace_product.yaml | 2 +- unittest/force-styles/tests/manybody-pair-pace_recursive.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml index 9aac9ddcae..1e82029777 100644 --- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml +++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:48 2022 -epsilon: 5e-13 +epsilon: 1e-12 skip_tests: prerequisites: ! | pair pace diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml index eef7509606..f20440c85d 100644 --- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml +++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Wed Apr 7 19:30:07 2021 -epsilon: 5e-13 +epsilon: 1e-12 prerequisites: ! | pair pace pre_commands: ! | From 587438eb30ecc99f3c9877cecdd1bde3cbfceb9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jun 2022 09:14:34 -0400 Subject: [PATCH 082/159] fix typo in read_data add merge example --- doc/src/read_data.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 68e1efc496..b10e758444 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -56,7 +56,7 @@ Examples read_data ../run7/data.polymer.gz read_data data.protein fix mycmap crossterm CMAP read_data data.water add append offset 3 1 1 1 1 shift 0.0 0.0 50.0 - read_data data.water add merge 1 group solvent + read_data data.water add merge group solvent Description """"""""""" From 25c74652e36e594dfd827bc41360f7a30f69fe16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 04:25:13 -0400 Subject: [PATCH 083/159] remove bogus tags --- unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml | 1 - unittest/force-styles/tests/atomic-pair-threebody_table.yaml | 1 - 2 files changed, 2 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml index b8eae7848b..7229a3cd26 100644 --- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml +++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml @@ -1,6 +1,5 @@ --- lammps_version: 4 May 2022 -tags: generated date_generated: Wed Jun 1 15:17:22 2022 epsilon: 1e-12 skip_tests: single diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml index 605f18a9a6..bb3c8c1c1b 100644 --- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml +++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml @@ -1,6 +1,5 @@ --- lammps_version: 4 May 2022 -tags: generated date_generated: Wed Jun 1 15:28:13 2022 epsilon: 1e-05 skip_tests: single From fa9ad10bc1c32beed713e3b618c1b91e544fdd38 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 05:00:12 -0400 Subject: [PATCH 084/159] add missing line to read_data docs about atom style dielectric --- doc/src/read_data.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index b10e758444..853d86785e 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -622,6 +622,8 @@ of analysis. - atom-ID molecule-ID atom-type x y z * - charge - atom-ID atom-type q x y z + * - dielectric + - atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature * - dipole - atom-ID atom-type q x y z mux muy muz * - dpd From 0dc486c90b03d7d372f0b4813085d2847a220b77 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 05:00:28 -0400 Subject: [PATCH 085/159] fix bug introduced during stringification --- src/DIELECTRIC/atom_vec_dielectric.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp index b15b233991..67bb9f7dc3 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.cpp +++ b/src/DIELECTRIC/atom_vec_dielectric.cpp @@ -78,9 +78,9 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp) "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"}; fields_create = {"q", "molecule", "num_bond", "num_angle", "num_dihedral", "num_improper", "nspecial", "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"}; - fields_data_atom = { "id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon", + fields_data_atom = {"id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon", "curvature"}; - fields_data_vel = {"id v"}; + fields_data_vel = {"id", "v"}; // clang-format on setup_fields(); From 3beb071d382bd3d76ad48ebfd37f2fb13c0a92f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 05:15:14 -0400 Subject: [PATCH 086/159] make plugin compilation settings with MSVC consistent and more compile specific --- cmake/CMakeLists.txt | 12 +++++++----- examples/kim/plugin/CMakeLists.txt | 11 ++++++++--- examples/plugins/CMakeLists.txt | 11 ++++++++--- 3 files changed, 23 insertions(+), 11 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2566497c0e..6af33cd5b3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -135,11 +135,13 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions") # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro # and prints lots of pointless warnings about "unsafe" functions if(MSVC) - add_compile_options(/Zc:__cplusplus) - add_compile_options(/wd4244) - add_compile_options(/wd4267) - if(LAMMPS_EXCEPTIONS) - add_compile_options(/EHsc) + if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") + add_compile_options(/Zc:__cplusplus) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() endif() add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() diff --git a/examples/kim/plugin/CMakeLists.txt b/examples/kim/plugin/CMakeLists.txt index f4cb5f598d..851f4db607 100644 --- a/examples/kim/plugin/CMakeLists.txt +++ b/examples/kim/plugin/CMakeLists.txt @@ -28,9 +28,14 @@ endif() # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro # and prints lots of pointless warnings about "unsafe" functions if(MSVC) - add_compile_options(/Zc:__cplusplus) - add_compile_options(/wd4244) - add_compile_options(/wd4267) + if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") + add_compile_options(/Zc:__cplusplus) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() + endif() add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt index 8bef055ad3..688835de56 100644 --- a/examples/plugins/CMakeLists.txt +++ b/examples/plugins/CMakeLists.txt @@ -32,9 +32,14 @@ else() # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro # and prints lots of pointless warnings about "unsafe" functions if(MSVC) - add_compile_options(/Zc:__cplusplus) - add_compile_options(/wd4244) - add_compile_options(/wd4267) + if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") + add_compile_options(/Zc:__cplusplus) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() + endif() add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() endif() From a232bd330223d5408836010ea6b5e7d50c0df2ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 10:59:25 -0400 Subject: [PATCH 087/159] refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE --- cmake/Modules/LAMMPSInterfacePlugin.cmake | 197 ++++++++++++++++++ cmake/Modules/Packages/ML-PACE.cmake | 5 +- examples/PACKAGES/pace/plugin/CMakeLists.txt | 36 ++++ .../pace/plugin/LAMMPSInterfacePlugin.cmake | 1 + examples/PACKAGES/pace/plugin/ML-PACE.cmake | 1 + .../pace/plugin/lammps-text-logo-wide.bmp | Bin 0 -> 25818 bytes examples/PACKAGES/pace/plugin/lammps.ico | Bin 0 -> 209266 bytes examples/PACKAGES/pace/plugin/paceplugin.cpp | 28 +++ examples/PACKAGES/pace/plugin/paceplugin.nsis | 157 ++++++++++++++ examples/kim/plugin/CMakeLists.txt | 46 +--- examples/kim/plugin/LAMMPSInterfaceCXX.cmake | 88 -------- .../kim/plugin/LAMMPSInterfacePlugin.cmake | 1 + 12 files changed, 427 insertions(+), 133 deletions(-) create mode 100644 cmake/Modules/LAMMPSInterfacePlugin.cmake create mode 100644 examples/PACKAGES/pace/plugin/CMakeLists.txt create mode 120000 examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake create mode 120000 examples/PACKAGES/pace/plugin/ML-PACE.cmake create mode 100644 examples/PACKAGES/pace/plugin/lammps-text-logo-wide.bmp create mode 100644 examples/PACKAGES/pace/plugin/lammps.ico create mode 100644 examples/PACKAGES/pace/plugin/paceplugin.cpp create mode 100644 examples/PACKAGES/pace/plugin/paceplugin.nsis delete mode 100644 examples/kim/plugin/LAMMPSInterfaceCXX.cmake create mode 120000 examples/kim/plugin/LAMMPSInterfacePlugin.cmake diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake new file mode 100644 index 0000000000..ec7a739785 --- /dev/null +++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake @@ -0,0 +1,197 @@ +# CMake script code to define LAMMPS settings required for building LAMMPS plugins + +# enforce out-of-source build +if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) + message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. " + "Please remove CMakeCache.txt and CMakeFiles first.") +endif() + +# global LAMMPS/plugin build settings +set(LAMMPS_SOURCE_DIR "" CACHE PATH "Location of LAMMPS sources folder") +if(NOT LAMMPS_SOURCE_DIR) + message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR") +endif() + +# by default, install into $HOME/.local (not /usr/local), +# so that no root access (and sudo) is needed +if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro +# and prints lots of pointless warnings about "unsafe" functions +if(MSVC) + if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") + add_compile_options(/Zc:__cplusplus) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() + endif() + add_compile_definitions(_CRT_SECURE_NO_WARNINGS) +endif() + +# C++11 is required +set(CMAKE_CXX_STANDARD 11) +set(CMAKE_CXX_STANDARD_REQUIRED ON) + +# Need -restrict with Intel compilers +if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") +endif() +set(CMAKE_POSITION_INDEPENDENT_CODE TRUE) + +####### +# helper functions from LAMMPSUtils.cmake +function(validate_option name values) + string(TOLOWER ${${name}} needle_lower) + string(TOUPPER ${${name}} needle_upper) + list(FIND ${values} ${needle_lower} IDX_LOWER) + list(FIND ${values} ${needle_upper} IDX_UPPER) + if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0) + list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}}) + message(FATAL_ERROR "\n########################################################################\n" + "Invalid value '${${name}}' for option ${name}\n" + "\n" + "Possible values are:\n" + "${POSSIBLE_VALUE_LIST}" + "########################################################################") + endif() +endfunction(validate_option) + +# helper function for getting the most recently modified file or folder from a glob pattern +function(get_newest_file path variable) + file(GLOB _dirs ${path}) + set(_besttime 2000-01-01T00:00:00) + set(_bestfile "") + foreach(_dir ${_dirs}) + file(TIMESTAMP ${_dir} _newtime) + if(_newtime IS_NEWER_THAN _besttime) + set(_bestfile ${_dir}) + set(_besttime ${_newtime}) + endif() + endforeach() + if(_bestfile STREQUAL "") + message(FATAL_ERROR "Could not find valid path at: ${path}") + endif() + set(${variable} ${_bestfile} PARENT_SCOPE) +endfunction() + +################################################################################# +# LAMMPS C++ interface. We only need the header related parts except on windows. +add_library(lammps INTERFACE) +target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR}) +if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) + target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a) +endif() + +################################################################################ +# MPI configuration +if(NOT CMAKE_CROSSCOMPILING) + find_package(MPI QUIET) + option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) +else() + option(BUILD_MPI "Build MPI version" OFF) +endif() + +if(BUILD_MPI) + # do not include the (obsolete) MPI C++ bindings which makes + # for leaner object files and avoids namespace conflicts + set(MPI_CXX_SKIP_MPICXX TRUE) + # We use a non-standard procedure to cross-compile with MPI on Windows + if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) + # Download and configure custom MPICH files for Windows + message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows") + set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball") + set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball") + set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball") + set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball") + mark_as_advanced(MPICH2_WIN64_DEVEL_URL) + mark_as_advanced(MPICH2_WIN32_DEVEL_URL) + mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) + mark_as_advanced(MPICH2_WIN32_DEVEL_MD5) + + include(ExternalProject) + if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + ExternalProject_Add(mpi4win_build + URL ${MPICH2_WIN64_DEVEL_URL} + URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + BUILD_BYPRODUCTS /lib/libmpi.a) + else() + ExternalProject_Add(mpi4win_build + URL ${MPICH2_WIN32_DEVEL_URL} + URL_MD5 ${MPICH2_WIN32_DEVEL_MD5} + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + BUILD_BYPRODUCTS /lib/libmpi.a) + endif() + + ExternalProject_get_property(mpi4win_build SOURCE_DIR) + file(MAKE_DIRECTORY "${SOURCE_DIR}/include") + add_library(MPI::MPI_CXX UNKNOWN IMPORTED) + set_target_properties(MPI::MPI_CXX PROPERTIES + IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a" + INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" + INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") + add_dependencies(MPI::MPI_CXX mpi4win_build) + + # set variables for status reporting at the end of CMake run + set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") + set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") + set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a") + else() + find_package(MPI REQUIRED) + option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) + if(LAMMPS_LONGLONG_TO_LONG) + target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG) + endif() + endif() + target_link_libraries(lammps INTERFACE MPI::MPI_CXX) +else() + add_library(mpi_stubs INTERFACE) + target_include_directories(mpi_stubs INTERFACE $) + target_link_libraries(lammps INTERFACE mpi_stubs) +endif() + +################################################################################ +# detect if we may enable OpenMP support by default +set(BUILD_OMP_DEFAULT OFF) +find_package(OpenMP QUIET) +if(OpenMP_FOUND) + check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + if(HAVE_OMP_H_INCLUDE) + set(BUILD_OMP_DEFAULT ON) + endif() +endif() + +option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT}) + +if(BUILD_OMP) + find_package(OpenMP REQUIRED) + check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + if(NOT HAVE_OMP_H_INCLUDE) + message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") + endif() + + if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR + (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0))) + # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts. + # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe. + target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4) + else() + target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3) + endif() + target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX) +endif() + +################ +# integer size selection +set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") +set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) +set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) +validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES) +string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES) +target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES}) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index c647c8873a..c553809ff1 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -32,5 +32,6 @@ target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR} ${YAML_CPP_ target_link_libraries(pace PRIVATE yaml-cpp-pace) - -target_link_libraries(lammps PRIVATE pace) +if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PRIVATE pace) +endif() diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt new file mode 100644 index 0000000000..f4068a03c9 --- /dev/null +++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt @@ -0,0 +1,36 @@ +########################################## +# CMake build system for plugin examples. +# The is meant to be used as a template for plugins that are +# distributed independent from the LAMMPS package. +########################################## + +cmake_minimum_required(VERSION 3.10) + +project(paceplugin VERSION 1.0 LANGUAGES CXX) + +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) +include(CheckIncludeFileCXX) +include(LAMMPSInterfacePlugin) +include(ML-PACE) + +########################## +# building the plugins + +add_library(paceplugin MODULE paceplugin.cpp ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp) +target_link_libraries(paceplugin PRIVATE pace) +target_link_libraries(paceplugin PRIVATE lammps) +target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE) +set_target_properties(paceplugin PROPERTIES PREFIX "" SUFFIX ".so") + +# MacOS seems to need this +if(CMAKE_SYSTEM_NAME STREQUAL Darwin) + set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup") +elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") +# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers + set_target_properties(paceplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) + if(CMAKE_CROSSCOMPILING) + set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") + endif() +else() + set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-rdynamic") +endif() diff --git a/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake b/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake new file mode 120000 index 0000000000..2ac6d20a54 --- /dev/null +++ b/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake \ No newline at end of file diff --git a/examples/PACKAGES/pace/plugin/ML-PACE.cmake b/examples/PACKAGES/pace/plugin/ML-PACE.cmake new file mode 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zSYz-$+H;{xJU0)#BVOol-t(Eb@4JmP*YBbou`HjN4NamBX7E4WZEQF4#{2(8yAGGj z|M$;01!0MCUHn~*Qy}oy$0@=u=CP}DSgs|7Ok8v2e(*l7zT_kmh^j&;Da{=R(es#SB2Rv$S6 zBlO{Zy>p}UyYO9C-A@k5_D;TUwxE_e%-_bRDY0K%UcWB2U%ZqiE`2=h!q#}!T_2*4 zK7{R`XNJtv5&l|yvJz{-5_^N4tO4C~E|F{6cICI!^U#CoK)EGVscq-FLt8FiC{-4FPxE?bH=nxFBs{p6^~bkhZdRse!-sC>mwg`n}h{XRo_NA2X|c zY50b5`Ptpju*UdaW$fll3G;gRTfu(}KHqhtkB!qNWqi#^s+QW*-uk=x64%0S$$pmj zuMvOGP5^%v>%g7lJygNXZ(+JW==|%|y0Zb_|ND&3X85DPhjyEQ-w(c?S@#|1Ft7iF zU(E2U$dEp9ra$}qy|w=IN*%uMx^K`3-}ztq2mHO2V(Nka?d0i~;o&CM680%=eYX+5 zH2ji`2SfPX6Igq;69?!;?)Cz|25!Q&5B;vdKj15W_UCthYUI&rt0zD9XpWi4 zvwhIpcl^eLSJ!Th@U7>iPMH5{e8YN|hf9Stz}OGbr}>%UxRBrFyH|57^#cQk*z27M cJb# Date: Sat, 4 Jun 2022 11:49:33 -0400 Subject: [PATCH 088/159] provide README files with pointers to the developer info for plugins also add a paragraph with information about the ML-PACE plugin to the plugin developer info docs. --- doc/src/Developer_plugins.rst | 29 ++++++++++++++++----- doc/utils/sphinx-config/false_positives.txt | 3 +++ examples/PACKAGES/pace/plugin/README.txt | 2 ++ examples/kim/plugin/README.txt | 2 ++ 4 files changed, 30 insertions(+), 6 deletions(-) create mode 100644 examples/PACKAGES/pace/plugin/README.txt create mode 100644 examples/kim/plugin/README.txt diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 9bf52801a7..36fdd010b3 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -276,10 +276,27 @@ Compilation of the plugin can be managed via both, CMake or traditional GNU makefiles. Some examples that can be used as a template are in the ``examples/plugins`` folder. The CMake script code has some small adjustments to allow building the plugins for running unit tests with -them. Another example that converts the KIM package into a plugin can be -found in the ``examples/kim/plugin`` folder. No changes to the sources -of the KIM package themselves are needed; only the plugin interface and -loader code needs to be added. This example only supports building with -CMake, but is probably a more typical example. To compile you need to -run CMake with -DLAMMPS_SOURCE_DIR=. Other +them. + +Another example that converts the KIM package into a plugin can be found +in the ``examples/kim/plugin`` folder. No changes to the sources of the +KIM package themselves are needed; only the plugin interface and loader +code needs to be added. This example only supports building with CMake, +but is probably a more typical example. To compile you need to run CMake +with -DLAMMPS_SOURCE_DIR=. Other configuration setting are identical to those for compiling LAMMPS. + +A second example for a plugin from a package is in the +``examples/PACKAGES/pace/plugin`` folder that will create a plugin from +the ML-PACE package. In this case the bulk of the code is in a static +external library that is being downloaded and compiled first and then +combined with the pair style wrapper and the plugin loader. This +example also contains a NSIS script that can be used to create an +Installer package for Windows (the mutual licensing terms of the +external library and LAMMPS conflict when distributing binaries, so the +ML-PACE package cannot be linked statically, but the LAMMPS headers +required to build the plugin are also available under a less restrictive +license). This will automatically set the required environment variable +and launching a (compatible) LAMMPS binary will load and register the +plugin and the ML-PACE package can then be used as it was linked into +LAMMPS. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 836dc4efa8..0912a63352 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2369,6 +2369,9 @@ Nord norder Nordlund normals +normx +normy +normz Noskov noslip noticable diff --git a/examples/PACKAGES/pace/plugin/README.txt b/examples/PACKAGES/pace/plugin/README.txt new file mode 100644 index 0000000000..85490c3f6c --- /dev/null +++ b/examples/PACKAGES/pace/plugin/README.txt @@ -0,0 +1,2 @@ +This folder contains a loader and support files to build the ML-PACE package as plugin. +For more information please see: https://docs.lammps.org/Developer_plugins.html diff --git a/examples/kim/plugin/README.txt b/examples/kim/plugin/README.txt new file mode 100644 index 0000000000..eecc6cc7b4 --- /dev/null +++ b/examples/kim/plugin/README.txt @@ -0,0 +1,2 @@ +This folder contains a loader and support files to build the KIM package as plugin. +For more information please see: https://docs.lammps.org/Developer_plugins.html From b0d2cc305226a109328e16ab58efc4970a4b991f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jun 2022 19:23:32 -0400 Subject: [PATCH 089/159] we can build a plugin instead --- cmake/presets/mingw-cross.cmake | 1 - 1 file changed, 1 deletion(-) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 29de394b8e..13cfee9018 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -46,7 +46,6 @@ set(WIN_PACKAGES MISC ML-HDNNP ML-IAP - ML-PACE ML-RANN ML-SNAP MOFFF From b338781f8842b21a3ebc0e363d292b4d3f51089c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jun 2022 06:52:15 -0400 Subject: [PATCH 090/159] cosmetic --- src/MC/fix_widom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 0adabe5eae..0a20e7adf3 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -273,7 +273,7 @@ void FixWidom::init() triclinic = domain->triclinic; - ave_widom_chemical_potential = 0; + ave_widom_chemical_potential = 0.0; if (region) volume = region_volume; else volume = domain->xprd * domain->yprd * domain->zprd; From dcbc5256fa9e037ef6469f1f3c039d9aaa6c3385 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jun 2022 12:30:27 -0400 Subject: [PATCH 091/159] additional OpenMP suppressions for newer GCC --- tools/valgrind/OpenMP.supp | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp index e1870e668c..15531fa8ec 100644 --- a/tools/valgrind/OpenMP.supp +++ b/tools/valgrind/OpenMP.supp @@ -134,3 +134,31 @@ fun:GOMP_parallel obj:* } +{ + OpnMP_open_part1 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + ... + fun:openaux + ... + fun:dl_open_worker_begin + ... + fun:dl_open_worker + ... + fun:_dl_open +} +{ + OpnMP_open_part2 + Memcheck:Leak + match-leak-kinds: reachable + fun:calloc + ... + fun:openaux + ... + fun:dl_open_worker_begin + ... + fun:dl_open_worker + ... + fun:_dl_open +} From 8f773be2d6c698900ddcd6f063433dd76aaa9ed9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jun 2022 15:01:25 -0400 Subject: [PATCH 092/159] must open files for xtc dump in binary mode --- src/EXTRA-DUMP/dump_xtc.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp index 3c5be6b9be..8e0bb4a0d7 100644 --- a/src/EXTRA-DUMP/dump_xtc.cpp +++ b/src/EXTRA-DUMP/dump_xtc.cpp @@ -433,10 +433,10 @@ int xdropen(XDR *xdrs, const char *filename, const char *type) return 0; } if (*type == 'w' || *type == 'W') { - type = (char *) "w+"; + type = (char *) "wb+"; lmode = XDR_ENCODE; } else { - type = (char *) "r"; + type = (char *) "rb"; lmode = XDR_DECODE; } xdrfiles[xdrid] = fopen(filename, type); From 5c68fe6e8154765772e7f3e81cafa7a389cca08c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 6 Jun 2022 15:15:47 -0700 Subject: [PATCH 093/159] Fix issues in compute ave/sphere/atom --- doc/src/compute_ave_sphere_atom.rst | 6 ++-- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 31 ++++++++++++++++--- src/EXTRA-COMPUTE/compute_ave_sphere_atom.h | 2 +- src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 28 ++++++++++++++--- src/KOKKOS/compute_ave_sphere_atom_kokkos.h | 13 +++++--- 5 files changed, 62 insertions(+), 18 deletions(-) diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst index db04682865..0cf631a941 100644 --- a/doc/src/compute_ave_sphere_atom.rst +++ b/doc/src/compute_ave_sphere_atom.rst @@ -35,7 +35,7 @@ Examples Description """"""""""" -Define a computation that calculates the local density and temperature +Define a computation that calculates the local mass density and temperature for each atom and neighbors inside a spherical cutoff. The optional keyword *cutoff* defines the distance cutoff @@ -58,7 +58,7 @@ too frequently. interactions between atoms in the same bond, angle, or dihedral. This is the default setting for the :doc:`special_bonds ` command, and means those pairwise interactions do not appear in the - neighbor list. Because this fix uses the neighbor list, it also means + neighbor list. Because this compute uses the neighbor list, it also means those pairs will not be included in the order parameter. This difficulty can be circumvented by writing a dump file, and using the :doc:`rerun ` command to compute the order parameter for @@ -77,7 +77,7 @@ too frequently. Output info """"""""""" -This compute calculates a per-atom array with two columns: density and temperature. +This compute calculates a per-atom array with two columns: mass density and temperature. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 07803aca20..b63c5c2b07 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -15,6 +15,7 @@ #include "atom.h" #include "comm.h" +#include "domain.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -98,7 +99,10 @@ void ComputeAveSphereAtom::init() } cutsq = cutoff * cutoff; - sphere_vol = 4.0 / 3.0 * MY_PI * cutsq * cutoff; + if (domain->dimension == 3) + volume = 4.0 / 3.0 * MY_PI * cutsq * cutoff; + else + volume = MY_PI * cutsq; // need an occasional full neighbor list @@ -152,12 +156,25 @@ void ComputeAveSphereAtom::compute_peratom() double **x = atom->x; double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; int *mask = atom->mask; + double massone_i,massone_j; + double totalmass = 0.0; + + double adof = domain->dimension; + double mvv2e = force->mvv2e; + double mv2d = force->mv2d; + double boltz = force->boltz; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; if (mask[i] & groupbit) { + if (rmass) massone_i = rmass[i]; + else massone_i = mass[type[i]]; + xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -174,6 +191,8 @@ void ComputeAveSphereAtom::compute_peratom() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + if (rmass) massone_j = rmass[i]; + else massone_j = mass[type[i]]; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; @@ -194,10 +213,11 @@ void ComputeAveSphereAtom::compute_peratom() // i atom contribution count = 1; + totalmass = massone_i; vnet[0] = v[i][0] - vavg[0]; vnet[1] = v[i][1] - vavg[1]; vnet[2] = v[i][2] - vavg[2]; - double ke_sum = vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]; + double ke_sum = massone_i * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]); for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -209,14 +229,15 @@ void ComputeAveSphereAtom::compute_peratom() rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { count++; + totalmass += massone_j; vnet[0] = v[j][0] - vavg[0]; vnet[1] = v[j][1] - vavg[1]; vnet[2] = v[j][2] - vavg[2]; - ke_sum += vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]; + ke_sum += massone_j * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]); } } - double density = count / sphere_vol; - double temp = ke_sum / 3.0 / count; + double density = mv2d * totalmass / volume; + double temp = mvv2e * ke_sum / (adof * count * boltz); result[i][0] = density; result[i][1] = temp; } diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h index ffed09bae5..76350997f9 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h @@ -37,7 +37,7 @@ class ComputeAveSphereAtom : public Compute { protected: int nmax; - double cutoff, cutsq, sphere_vol; + double cutoff, cutsq, volume; class NeighList *list; double **result; diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index d2cb6682a7..df70a27738 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "comm.h" +#include "domain.h" #include "error.h" #include "force.h" #include "memory_kokkos.h" @@ -105,11 +106,19 @@ void ComputeAveSphereAtomKokkos::compute_peratom() // compute properties for each atom in group // use full neighbor list to count atoms less than cutoff - atomKK->sync(execution_space,X_MASK|V_MASK|TYPE_MASK|MASK_MASK); + atomKK->sync(execution_space,X_MASK|V_MASK|RMASS_MASK|TYPE_MASK|MASK_MASK); x = atomKK->k_x.view(); v = atomKK->k_v.view(); + rmass = atomKK->k_rmass.view(); + mass = atomKK->k_mass.view(); + type = atomKK->k_type.view(); mask = atomKK->k_mask.view(); + adof = domain->dimension; + mvv2e = force->mvv2e; + mv2d = force->mv2d; + boltz = force->boltz; + Kokkos::deep_copy(d_result,0.0); copymode = 1; @@ -125,8 +134,13 @@ template KOKKOS_INLINE_FUNCTION void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const int &ii) const { + double massone_i,massone_j,totalmass; + const int i = d_ilist[ii]; if (mask[i] & groupbit) { + if (rmass.data()) massone_i = rmass[i]; + else massone_i = mass[type[i]]; + const X_FLOAT xtmp = x(i,0); const X_FLOAT ytmp = x(i,1); const X_FLOAT ztmp = x(i,2); @@ -164,15 +178,18 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, // i atom contribution count = 1; + totalmass = massone_i; double vnet[3]; vnet[0] = v(i,0) - vavg[0]; vnet[1] = v(i,1) - vavg[1]; vnet[2] = v(i,2) - vavg[2]; - double ke_sum = vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]; + double ke_sum = massone_i * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]); for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); j &= NEIGHMASK; + if (rmass.data()) massone_j = rmass[i]; + else massone_j = mass[type[i]]; const F_FLOAT delx = x(j,0) - xtmp; const F_FLOAT dely = x(j,1) - ytmp; @@ -180,14 +197,15 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if (rsq < cutsq) { count++; + totalmass += massone_j; vnet[0] = v(j,0) - vavg[0]; vnet[1] = v(j,1) - vavg[1]; vnet[2] = v(j,2) - vavg[2]; - ke_sum += vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]; + ke_sum += massone_j * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]); } } - double density = count/sphere_vol; - double temp = ke_sum/3.0/count; + double density = mv2d*totalmass/volume; + double temp = mvv2e*ke_sum/(adof*count*boltz); d_result(i,0) = density; d_result(i,1) = temp; } diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h index 75b5ca3aba..1ddf943e7d 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h @@ -46,13 +46,18 @@ template class ComputeAveSphereAtomKokkos : public ComputeAve void operator()(TagComputeAveSphereAtom, const int &) const; private: - typename AT::t_x_array_randomread x; - typename AT::t_v_array_randomread v; + double adof,mvv2e,mv2d,boltz; + + typename AT::t_x_array x; + typename AT::t_v_array v; + typename ArrayTypes::t_float_1d rmass; + typename ArrayTypes::t_float_1d mass; + typename ArrayTypes::t_int_1d type; typename ArrayTypes::t_int_1d mask; typename AT::t_neighbors_2d d_neighbors; - typename AT::t_int_1d_randomread d_ilist; - typename AT::t_int_1d_randomread d_numneigh; + typename AT::t_int_1d d_ilist; + typename AT::t_int_1d d_numneigh; DAT::tdual_float_2d k_result; typename AT::t_float_2d d_result; From 7e77b61042c09ba47c88f4983d0505f39b74f10e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 6 Jun 2022 15:23:03 -0700 Subject: [PATCH 094/159] simplify --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index b63c5c2b07..f299305cf3 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -160,8 +160,7 @@ void ComputeAveSphereAtom::compute_peratom() double *rmass = atom->rmass; int *type = atom->type; int *mask = atom->mask; - double massone_i,massone_j; - double totalmass = 0.0; + double massone_i,massone_j,totalmass; double adof = domain->dimension; double mvv2e = force->mvv2e; From 67d367e714082941c55f6b547e6b1e2352626031 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 6 Jun 2022 15:28:40 -0700 Subject: [PATCH 095/159] Fix copy/paste bug --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++-- src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index f299305cf3..4409fbb502 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -190,8 +190,8 @@ void ComputeAveSphereAtom::compute_peratom() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - if (rmass) massone_j = rmass[i]; - else massone_j = mass[type[i]]; + if (rmass) massone_j = rmass[j]; + else massone_j = mass[type[j]]; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index df70a27738..ed54a92f63 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -188,8 +188,8 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); j &= NEIGHMASK; - if (rmass.data()) massone_j = rmass[i]; - else massone_j = mass[type[i]]; + if (rmass.data()) massone_j = rmass[j]; + else massone_j = mass[type[j]]; const F_FLOAT delx = x(j,0) - xtmp; const F_FLOAT dely = x(j,1) - ytmp; From 96b5a706da86d3b8d43e58a4acf5c98c3c812bbf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jun 2022 21:39:10 -0400 Subject: [PATCH 096/159] apply clang-format --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 4409fbb502..45cab08329 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -160,7 +160,7 @@ void ComputeAveSphereAtom::compute_peratom() double *rmass = atom->rmass; int *type = atom->type; int *mask = atom->mask; - double massone_i,massone_j,totalmass; + double massone_i, massone_j, totalmass; double adof = domain->dimension; double mvv2e = force->mvv2e; @@ -171,8 +171,10 @@ void ComputeAveSphereAtom::compute_peratom() i = ilist[ii]; if (mask[i] & groupbit) { - if (rmass) massone_i = rmass[i]; - else massone_i = mass[type[i]]; + if (rmass) + massone_i = rmass[i]; + else + massone_i = mass[type[i]]; xtmp = x[i][0]; ytmp = x[i][1]; @@ -190,8 +192,10 @@ void ComputeAveSphereAtom::compute_peratom() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - if (rmass) massone_j = rmass[j]; - else massone_j = mass[type[j]]; + if (rmass) + massone_j = rmass[j]; + else + massone_j = mass[type[j]]; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; From d7680dd7852901cf690b3c39472ffa71bb54c824 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Tue, 7 Jun 2022 10:10:03 -0600 Subject: [PATCH 097/159] Fix int32 overflow in Kokkos ReaxFF --- src/KOKKOS/pair_reaxff_kokkos.cpp | 2 +- src/KOKKOS/pair_reaxff_kokkos.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 7f2477adba..bb6ee0c1f1 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -2628,7 +2628,7 @@ int PairReaxFFKokkos::preprocess_angular(int i, int itype, int j_sta template template KOKKOS_INLINE_FUNCTION -int PairReaxFFKokkos::preprocess_torsion(int i, int /*itype*/, int itag, +int PairReaxFFKokkos::preprocess_torsion(int i, int /*itype*/, tagint itag, F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int j_start, int j_end, int location_torsion) const { // in reaxff_torsion_angles: j = i, k = j, i = k; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 39b323a0fe..836a2de731 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -257,7 +257,7 @@ class PairReaxFFKokkos : public PairReaxFF { // Abstraction for counting and populating torsion intermediated template KOKKOS_INLINE_FUNCTION - int preprocess_torsion(int, int, int, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const; + int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const; template KOKKOS_INLINE_FUNCTION From 42694ba6406245ae0a66ec74c814f445224b997c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jun 2022 19:39:36 -0400 Subject: [PATCH 098/159] reduce warnings when compiling with KOKKOS --- src/fmt/core.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/fmt/core.h b/src/fmt/core.h index 8444cd9546..2fafa777ba 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -315,7 +315,9 @@ // Enable minimal optimizations for more compact code in debug mode. FMT_GCC_PRAGMA("GCC push_options") -#ifndef __OPTIMIZE__ +// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS +#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS) +// END LAMMPS CUSTOMIZATION FMT_GCC_PRAGMA("GCC optimize(\"Og\")") #endif From 55fdb7f12a4a4b6f3a291f0d34b57ab391722245 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Jun 2022 08:19:54 -0400 Subject: [PATCH 099/159] update GPU container definitions for CUDA 11.7 and singularity -> apptainer --- doc/src/Tools.rst | 17 +++++++++-------- tools/singularity/README.md | 10 ++++++---- tools/singularity/ubuntu18.04_gpu.def | 14 +++++++------- tools/singularity/ubuntu20.04_gpu.def | 12 ++++++------ 4 files changed, 28 insertions(+), 25 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index ef403daa84..b57c91ffee 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -95,7 +95,7 @@ Miscellaneous tools * :ref:`LAMMPS shell ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` - * :ref:`singularity ` + * :ref:`singularity/apptainer ` * :ref:`SWIG interface ` * :ref:`vim ` @@ -1007,14 +1007,15 @@ Ivanov, at University of Iceland (ali5 at hi.is). .. _singularity_tool: -singularity tool ----------------------------------------- +singularity/apptainer tool +-------------------------- -The singularity sub-directory contains container definitions files -that can be used to build container images for building and testing -LAMMPS on specific OS variants using the `Singularity `_ -container software. Contributions for additional variants are welcome. -For more details please see the README.md file in that folder. +The singularity sub-directory contains container definitions files that +can be used to build container images for building and testing LAMMPS on +specific OS variants using the `Apptainer `_ or +`Singularity `_ container software. Contributions for +additional variants are welcome. For more details please see the +README.md file in that folder. ---------- diff --git a/tools/singularity/README.md b/tools/singularity/README.md index db7aa9e3b0..4700dac6ec 100644 --- a/tools/singularity/README.md +++ b/tools/singularity/README.md @@ -1,17 +1,19 @@ -# Singularity container definitions for compiling/testing LAMMPS +# Apptainer (aka Singularity) container definitions for compiling/testing LAMMPS The *.def files in this folder can be used to build container images -for [Singularity](https://sylabs.io), suitable for compiling and testing +for [Apptainer](https://apptainer.org) (previously called +[Singularity](https://sylabs.io)), suitable for compiling and testing LAMMPS on a variety of OS variants with support for most standard packages and - for some of them - also building/spellchecking the manual -in all supported formats. This allows to test and debug LAMMPS code on +in all supported formats. This allows to test and debug LAMMPS code on different OS variants without doing a full installation on your development workstation, e.g. when bugs are reported that can only be reproduced on a specific OS or with specific (mostly older) versions of tools, compilers, or libraries. Here is a workflow for testing a compilation of LAMMPS with a locally -built CentOS 7.x singularity container. +built CentOS 7.x Singularity container. For Apptainer replace the +`singularity` command with `apptainer`. ``` cd some/work/directory diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def index 6aa37ccf84..fac27dc7f3 100644 --- a/tools/singularity/ubuntu18.04_gpu.def +++ b/tools/singularity/ubuntu18.04_gpu.def @@ -2,11 +2,11 @@ BootStrap: docker From: ubuntu:18.04 %environment - export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - export CUDADIR=/usr/local/cuda-11.5 - export CUDA_PATH=/usr/local/cuda-11.5 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib - export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs + export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 + export CUDADIR=/usr/local/cuda-11.7 + export CUDA_PATH=/usr/local/cuda-11.7 + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib + export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -122,11 +122,11 @@ From: ubuntu:18.04 wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 - apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub + apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /" apt-get update - export CUDA_PKG_VERSION=11.5 + export CUDA_PKG_VERSION=11.7 apt-get install -y --no-install-recommends \ cuda-libraries-${CUDA_PKG_VERSION} \ diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def index 23bddeb14f..8c40f6c8d6 100644 --- a/tools/singularity/ubuntu20.04_gpu.def +++ b/tools/singularity/ubuntu20.04_gpu.def @@ -2,11 +2,11 @@ BootStrap: docker From: ubuntu:20.04 %environment - export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - export CUDADIR=/usr/local/cuda-11.5 - export CUDA_PATH=/usr/local/cuda-11.5 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib - export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs + export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 + export CUDADIR=/usr/local/cuda-11.7 + export CUDA_PATH=/usr/local/cuda-11.7 + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib + export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -109,7 +109,7 @@ From: ubuntu:20.04 wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600 - apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/7fa2af80.pub + apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /" apt-get update From 7769a8e0de24c9d89191baf532fcc70bf3042495 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Jun 2022 12:18:17 -0400 Subject: [PATCH 100/159] update ROCm to version 5.1.3 consistently --- tools/singularity/ubuntu18.04_amd_rocm.def | 8 ++++---- tools/singularity/ubuntu18.04_gpu.def | 6 +++--- tools/singularity/ubuntu20.04_amd_rocm.def | 8 ++++---- tools/singularity/ubuntu20.04_gpu.def | 8 ++++---- 4 files changed, 15 insertions(+), 15 deletions(-) diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def index ceedfd8144..febdf1172e 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm.def +++ b/tools/singularity/ubuntu18.04_amd_rocm.def @@ -3,7 +3,7 @@ From: ubuntu:18.04 %environment export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -22,10 +22,10 @@ From: ubuntu:18.04 apt install -y cmake ########################################################################### - # ROCm 5.1.2 + # ROCm 5.1.3 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/bionic/amdgpu-install_22.10.2.50102-1_all.deb - apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/bionic/amdgpu-install_22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def index fac27dc7f3..7d639a1e1d 100644 --- a/tools/singularity/ubuntu18.04_gpu.def +++ b/tools/singularity/ubuntu18.04_gpu.def @@ -5,7 +5,7 @@ From: ubuntu:18.04 export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 export CUDADIR=/usr/local/cuda-11.7 export CUDA_PATH=/usr/local/cuda-11.7 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive @@ -27,8 +27,8 @@ From: ubuntu:18.04 ########################################################################### # ROCm 4.5 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb - apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def index 5e351e49a8..6034014370 100644 --- a/tools/singularity/ubuntu20.04_amd_rocm.def +++ b/tools/singularity/ubuntu20.04_amd_rocm.def @@ -3,7 +3,7 @@ From: ubuntu:20.04 %environment export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -13,10 +13,10 @@ From: ubuntu:20.04 apt-get install --no-install-recommends -y software-properties-common ########################################################################### - # ROCm 5.1.2 + # ROCm 5.1.3 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/focal/amdgpu-install_22.10.2.50102-1_all.deb - apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def index 8c40f6c8d6..1e28ab95fa 100644 --- a/tools/singularity/ubuntu20.04_gpu.def +++ b/tools/singularity/ubuntu20.04_gpu.def @@ -5,7 +5,7 @@ From: ubuntu:20.04 export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 export CUDADIR=/usr/local/cuda-11.7 export CUDA_PATH=/usr/local/cuda-11.7 - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive @@ -15,10 +15,10 @@ From: ubuntu:20.04 apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates ########################################################################### - # ROCm 4.5 + # ROCm 5.1.3 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb - apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ From b6e0d7612303cde834fde55bd8a145a9fd983767 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Jun 2022 12:47:30 -0400 Subject: [PATCH 101/159] fix some docs formatting issues --- doc/src/pair_e3b.rst | 91 +++++++++++++-------- doc/src/pair_sw_angle_table.rst | 4 +- doc/src/pair_threebody_table.rst | 6 +- doc/utils/sphinx-config/false_positives.txt | 1 + 4 files changed, 65 insertions(+), 37 deletions(-) diff --git a/doc/src/pair_e3b.rst b/doc/src/pair_e3b.rst index b75fb8450c..8ae6d10b82 100644 --- a/doc/src/pair_e3b.rst +++ b/doc/src/pair_e3b.rst @@ -50,6 +50,12 @@ Examples pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5 pair_coeff * * e3b preset 2011 +Used in example input script: + +.. parsed-literal:: + + examples/PACKAGES/e3b/in.e3b-tip4p2005 + Description """"""""""" @@ -68,21 +74,27 @@ The *e3b* style computes an \"explicit three-body\" (E3B) potential for water :r 0 & r>R_f\\ \end{cases} -This potential was developed as a water model that includes the three-body cooperativity of hydrogen bonding explicitly. -To use it in this way, it must be applied in conjunction with a conventional two-body water model, through *pair_style hybrid/overlay*. -The three body interactions are split into three types: A, B, and C. -Type A corresponds to anti-cooperative double hydrogen bond donor interactions. -Type B corresponds to the cooperative interaction of molecules that both donate and accept a hydrogen bond. -Type C corresponds to anti-cooperative double hydrogen bond acceptor interactions. -The three-body interactions are smoothly cutoff by the switching function s(r) between Rs and Rc3. -The two-body interactions are designed to correct for the effective many-body interactions implicitly included in the conventional two-body potential. -The two-body interactions are cut off sharply at Rc2, because K3 is typically significantly smaller than K2. -See :ref:`(Kumar 2008) ` for more details. +This potential was developed as a water model that includes the +three-body cooperativity of hydrogen bonding explicitly. To use it in +this way, it must be applied in conjunction with a conventional two-body +water model, through pair style :doc:`hybrid/overlay `. The +three body interactions are split into three types: A, B, and C. Type A +corresponds to anti-cooperative double hydrogen bond donor interactions. +Type B corresponds to the cooperative interaction of molecules that both +donate and accept a hydrogen bond. Type C corresponds to +anti-cooperative double hydrogen bond acceptor interactions. The +three-body interactions are smoothly cutoff by the switching function +s(r) between Rs and Rc3. The two-body interactions are designed to +correct for the effective many-body interactions implicitly included in +the conventional two-body potential. The two-body interactions are cut +off sharply at Rc2, because K3 is typically significantly smaller than +K2. See :ref:`(Kumar 2008) ` for more details. -Only a single *pair_coeff* command is used with the *e3b* style. -The first two arguments must be \* \*. -The oxygen atom type for the pair style is passed as the only argument to the *pair_style* command, not in the *pair_coeff* command. -The hydrogen atom type is inferred by the ordering of the atoms. +Only a single :doc:`pair_coeff ` command is used with the +*e3b* style and the first two arguments must be \* \*. The oxygen atom +type for the pair style is passed as the only argument to the +*pair_style* command, not in the *pair_coeff* command. The hydrogen +atom type is inferred from the ordering of the atoms. .. note:: @@ -90,26 +102,41 @@ The hydrogen atom type is inferred by the ordering of the atoms. Each water molecule must have consecutive IDs with the oxygen first. This pair style does not test that this criteria is met. -The *pair_coeff* command must have at least one keyword/value pair, as described above. -The *preset* keyword sets the potential parameters to the values used in :ref:`(Tainter 2011) ` or :ref:`(Tainter 2015) `. -To use the water models defined in those references, the *e3b* style should always be used in conjunction with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*, as demonstrated in the second example above. -The *preset 2011* option should be used with the :doc:`TIP4P water model `. -The *preset 2015* option should be used with the :doc:`TIP4P/2005 water model `. -If the *preset* keyword is used, no other keyword is needed. -Changes to the preset parameters can be made by specifying the *preset* keyword followed by the specific parameter to change, like *Ea*\ . -Note that the other keywords must come after *preset* in the pair_style command. -The *e3b* style can also be used to implement any three-body potential of the same form by specifying all the keywords except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*, *Rs*, and *bondL*\ . -The keyword *bondL* specifies the intramolecular OH bond length of the water model being used. -This is needed to include H atoms that are within the cutoff even when the attached oxygen atom is not. +The *pair_coeff* command must have at least one keyword/value pair, as +described above. The *preset* keyword sets the potential parameters to +the values used in :ref:`(Tainter 2011) ` or +:ref:`(Tainter 2015) `. To use the water models defined in +those references, the *e3b* style should always be used in conjunction +with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*, +as demonstrated in the second example above. The *preset 2011* option +should be used with the :doc:`TIP4P water model `. The +*preset 2015* option should be used with the :doc:`TIP4P/2005 water +model `. If the *preset* keyword is used, no other keyword +is needed. Changes to the preset parameters can be made by specifying +the *preset* keyword followed by the specific parameter to change, like +*Ea*\ . Note that the other keywords must come after *preset* in the +pair_style command. The *e3b* style can also be used to implement any +three-body potential of the same form by specifying all the keywords +except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*, +*Rs*, and *bondL*\ . The keyword *bondL* specifies the intramolecular +OH bond length of the water model being used. This is needed to include +H atoms that are within the cutoff even when the attached oxygen atom is +not. -This pair style allocates arrays sized according to the number of pairwise interactions within Rc3. -To do this it needs an estimate for the number of water molecules within Rc3 of an oxygen atom. -This estimate defaults to 10 and can be changed using the *neigh* keyword, which takes an integer as an argument. -If the neigh setting is too small, the simulation will fail with the error "neigh is too small". -If the neigh setting is too large, the pair style will use more memory than necessary. +This pair style allocates arrays sized according to the number of +pairwise interactions within Rc3. To do this it needs an estimate for +the number of water molecules within Rc3 of an oxygen atom. This +estimate defaults to 10 and can be changed using the *neigh* keyword, +which takes an integer as an argument. If the neigh setting is too +small, the simulation will fail with the error "neigh is too small". If +the neigh setting is too large, the pair style will use more memory than +necessary. -This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 4. -The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term. +This pair style tallies a breakdown of the total E3B potential energy +into sub-categories, which can be accessed via the :doc:`compute pair +` command as a vector of values of length 4. The 4 values +correspond to the terms in the first equation above: the E2 term, the Ea +term, the Eb term, and the Ec term. See the examples/PACKAGES/e3b directory for a complete example script. diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst index 6431917d67..ff88711d7a 100644 --- a/doc/src/pair_sw_angle_table.rst +++ b/doc/src/pair_sw_angle_table.rst @@ -23,9 +23,9 @@ Examples Used in example input script: - .. parsed-literal:: +.. parsed-literal:: - examples/PACKAGES/manybody_table/in.spce_sw + examples/PACKAGES/manybody_table/in.spce_sw Description diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst index 68661270c9..19c90feccd 100644 --- a/doc/src/pair_threebody_table.rst +++ b/doc/src/pair_threebody_table.rst @@ -27,10 +27,10 @@ Examples Used in example input scripts: - .. parsed-literal:: +.. parsed-literal:: - examples/PACKAGES/manybody_table/in.spce - examples/PACKAGES/manybody_table/in.spce2 + examples/PACKAGES/manybody_table/in.spce + examples/PACKAGES/manybody_table/in.spce2 Description """"""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 0912a63352..b42cff262a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -120,6 +120,7 @@ Antonelli api Apoorva Appl +apptainer Apu arallel arccos From 5fca9f4d1fb0bbfb44c8d72af43b247fed980f73 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Jun 2022 17:04:26 -0400 Subject: [PATCH 102/159] update mathjax version with bugfix release --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index 07b201b07e..8841ae4825 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -13,7 +13,7 @@ VENV = $(BUILDDIR)/docenv ANCHORCHECK = $(VENV)/bin/rst_anchor_check SPHINXCONFIG = $(BUILDDIR)/utils/sphinx-config MATHJAX = $(SPHINXCONFIG)/_static/mathjax -MATHJAXTAG = 3.2.1 +MATHJAXTAG = 3.2.2 PYTHON = $(word 3,$(shell type python3)) DOXYGEN = $(word 3,$(shell type doxygen)) From 68a9db0950cb5d03219b0cf9e2605210d325d2de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Jun 2022 17:07:08 -0400 Subject: [PATCH 103/159] fix typos --- tools/singularity/ubuntu18.04_gpu.def | 4 ++-- tools/singularity/ubuntu20.04_gpu.def | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def index 7d639a1e1d..90034285ff 100644 --- a/tools/singularity/ubuntu18.04_gpu.def +++ b/tools/singularity/ubuntu18.04_gpu.def @@ -27,8 +27,8 @@ From: ubuntu:18.04 ########################################################################### # ROCm 4.5 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb - apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def index 1e28ab95fa..f7bab1ee9d 100644 --- a/tools/singularity/ubuntu20.04_gpu.def +++ b/tools/singularity/ubuntu20.04_gpu.def @@ -17,8 +17,8 @@ From: ubuntu:20.04 ########################################################################### # ROCm 5.1.3 ########################################################################### - wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install-22.10.3.50103-1_all.deb - apt-get install -y ./amdgpu-install-22.10.3.50103-1_all.deb + wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb + apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb apt-get update apt-get install --no-install-recommends -y \ From 302287e4d0b92dc91aa944f7439253505015c498 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 9 Jun 2022 14:19:53 -0600 Subject: [PATCH 104/159] debug comment for extending preconditioner neigh list --- src/AMOEBA/pair_amoeba.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 5c12dc419c..1c17e3b2ae 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -1751,7 +1751,7 @@ void PairAmoeba::precond_neigh() int *neighptr; // set cutoffs and taper coeffs - // add skin to cutoff, same as for main neighbor list + // NOTE: add skin to cutoff, same as for main neighbor list ?? choose(USOLV); From 7f1e76b7a5b860aac4c20887f4ef5c7adbc01662 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 9 Jun 2022 14:53:44 -0600 Subject: [PATCH 105/159] Don't compute count twice --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 2 -- src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 2 -- 2 files changed, 4 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 45cab08329..8181172d30 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -215,7 +215,6 @@ void ComputeAveSphereAtom::compute_peratom() // i atom contribution - count = 1; totalmass = massone_i; vnet[0] = v[i][0] - vavg[0]; vnet[1] = v[i][1] - vavg[1]; @@ -231,7 +230,6 @@ void ComputeAveSphereAtom::compute_peratom() delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { - count++; totalmass += massone_j; vnet[0] = v[j][0] - vavg[0]; vnet[1] = v[j][1] - vavg[1]; diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index ed54a92f63..df3998e35a 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -177,7 +177,6 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, // i atom contribution - count = 1; totalmass = massone_i; double vnet[3]; vnet[0] = v(i,0) - vavg[0]; @@ -196,7 +195,6 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const F_FLOAT delz = x(j,2) - ztmp; const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if (rsq < cutsq) { - count++; totalmass += massone_j; vnet[0] = v(j,0) - vavg[0]; vnet[1] = v(j,1) - vavg[1]; From 9be6e2a064237ac92769783c44a4985fd901bc26 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 9 Jun 2022 15:29:40 -0600 Subject: [PATCH 106/159] Use COM velocity --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 36 +++++++++--------- src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 37 ++++++++++--------- 2 files changed, 37 insertions(+), 36 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 8181172d30..8638ba1fc0 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -125,7 +125,7 @@ void ComputeAveSphereAtom::compute_peratom() double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *ilist, *jlist, *numneigh, **firstneigh; int count; - double vsum[3], vavg[3], vnet[3]; + double p[3], vcom[3], vnet[3]; invoked_peratom = update->ntimestep; @@ -185,9 +185,10 @@ void ComputeAveSphereAtom::compute_peratom() // i atom contribution count = 1; - vsum[0] = v[i][0]; - vsum[1] = v[i][1]; - vsum[2] = v[i][2]; + totalmass = massone_i; + p[0] = v[i][0] * massone_i; + p[1] = v[i][1] * massone_i; + p[2] = v[i][2] * massone_i; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -203,22 +204,22 @@ void ComputeAveSphereAtom::compute_peratom() rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { count++; - vsum[0] += v[j][0]; - vsum[1] += v[j][1]; - vsum[2] += v[j][2]; + totalmass += massone_j; + p[0] += v[j][0] * massone_j; + p[1] += v[j][1] * massone_j; + p[2] += v[j][2] * massone_j; } } - vavg[0] = vsum[0] / count; - vavg[1] = vsum[1] / count; - vavg[2] = vsum[2] / count; + vcom[0] = p[0] / totalmass; + vcom[1] = p[1] / totalmass; + vcom[2] = p[2] / totalmass; // i atom contribution - totalmass = massone_i; - vnet[0] = v[i][0] - vavg[0]; - vnet[1] = v[i][1] - vavg[1]; - vnet[2] = v[i][2] - vavg[2]; + vnet[0] = v[i][0] - vcom[0]; + vnet[1] = v[i][1] - vcom[1]; + vnet[2] = v[i][2] - vcom[2]; double ke_sum = massone_i * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]); for (jj = 0; jj < jnum; jj++) { @@ -230,10 +231,9 @@ void ComputeAveSphereAtom::compute_peratom() delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { - totalmass += massone_j; - vnet[0] = v[j][0] - vavg[0]; - vnet[1] = v[j][1] - vavg[1]; - vnet[2] = v[j][2] - vavg[2]; + vnet[0] = v[j][0] - vcom[0]; + vnet[1] = v[j][1] - vcom[1]; + vnet[2] = v[j][2] - vcom[2]; ke_sum += massone_j * (vnet[0] * vnet[0] + vnet[1] * vnet[1] + vnet[2] * vnet[2]); } } diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index df3998e35a..6e7abdcf23 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -149,10 +149,11 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, // i atom contribution int count = 1; - double vsum[3]; - vsum[0] = v(i,0); - vsum[1] = v(i,1); - vsum[2] = v(i,2); + double totalmass = massone_i; + double p[3]; + p[0] = v(i,0)*massone_i; + p[1] = v(i,1)*massone_i; + p[2] = v(i,2)*massone_i; for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); @@ -164,24 +165,25 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if (rsq < cutsq) { count++; - vsum[0] += v(j,0); - vsum[1] += v(j,1); - vsum[2] += v(j,2); + totalmass += massone_j; + p[0] += v(j,0)*massone_j; + p[1] += v(j,1)*massone_j; + p[2] += v(j,2)*massone_j; } } - double vavg[3]; - vavg[0] = vsum[0]/count; - vavg[1] = vsum[1]/count; - vavg[2] = vsum[2]/count; + double vcom[3]; + vcom[0] = p[0]/totalmass; + vcom[1] = p[1]/totalmass; + vcom[2] = p[2]/totalmass; // i atom contribution totalmass = massone_i; double vnet[3]; - vnet[0] = v(i,0) - vavg[0]; - vnet[1] = v(i,1) - vavg[1]; - vnet[2] = v(i,2) - vavg[2]; + vnet[0] = v(i,0) - vcom[0]; + vnet[1] = v(i,1) - vcom[1]; + vnet[2] = v(i,2) - vcom[2]; double ke_sum = massone_i * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]); for (int jj = 0; jj < jnum; jj++) { @@ -195,10 +197,9 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const F_FLOAT delz = x(j,2) - ztmp; const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if (rsq < cutsq) { - totalmass += massone_j; - vnet[0] = v(j,0) - vavg[0]; - vnet[1] = v(j,1) - vavg[1]; - vnet[2] = v(j,2) - vavg[2]; + vnet[0] = v(j,0) - vcom[0]; + vnet[1] = v(j,1) - vcom[1]; + vnet[2] = v(j,2) - vcom[2]; ke_sum += massone_j * (vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2]); } } From 80727e47f44e93fa3f32c39fd13ead8c066013ff Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 9 Jun 2022 15:31:48 -0600 Subject: [PATCH 107/159] Add attribution --- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++++ src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 8638ba1fc0..a477da0511 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + #include "compute_ave_sphere_atom.h" #include "atom.h" diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index 6e7abdcf23..e79259e99d 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + #include "compute_ave_sphere_atom_kokkos.h" #include "atom_kokkos.h" From 5d7b1f3ebb3baf0cae21a7ec6d87027d5f6afdec Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 9 Jun 2022 15:36:17 -0600 Subject: [PATCH 108/159] fix small issues --- src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index e79259e99d..32d3078aa8 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -138,7 +138,7 @@ template KOKKOS_INLINE_FUNCTION void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, const int &ii) const { - double massone_i,massone_j,totalmass; + double massone_i,massone_j; const int i = d_ilist[ii]; if (mask[i] & groupbit) { @@ -183,7 +183,6 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, // i atom contribution - totalmass = massone_i; double vnet[3]; vnet[0] = v(i,0) - vcom[0]; vnet[1] = v(i,1) - vcom[1]; From 495418158a3da1488966408648921417e7584a56 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 9 Jun 2022 15:51:31 -0600 Subject: [PATCH 109/159] Clarify doc page --- doc/src/compute_ave_sphere_atom.rst | 7 +++++-- src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp | 4 ++++ src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 2 ++ 3 files changed, 11 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst index 0cf631a941..a6607356c9 100644 --- a/doc/src/compute_ave_sphere_atom.rst +++ b/doc/src/compute_ave_sphere_atom.rst @@ -36,7 +36,9 @@ Description """"""""""" Define a computation that calculates the local mass density and temperature -for each atom and neighbors inside a spherical cutoff. +for each atom and neighbors inside a spherical cutoff. The center-of-mass +velocity of the atoms in the sphere is subtracted out before computing the +temperature, which leaves only the thermal velocity, similar to :doc:`compute temp/com `. The optional keyword *cutoff* defines the distance cutoff used when searching for neighbors. The default value is the cutoff @@ -77,7 +79,8 @@ too frequently. Output info """"""""""" -This compute calculates a per-atom array with two columns: mass density and temperature. +This compute calculates a per-atom array with two columns: mass density in density +:doc:`units ` and temperature in temperature :doc:`units `. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index a477da0511..010051029a 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -229,6 +229,10 @@ void ComputeAveSphereAtom::compute_peratom() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + if (rmass) + massone_j = rmass[j]; + else + massone_j = mass[type[j]]; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index 32d3078aa8..7873bd0d92 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -162,6 +162,8 @@ void ComputeAveSphereAtomKokkos::operator()(TagComputeAveSphereAtom, for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); j &= NEIGHMASK; + if (rmass.data()) massone_j = rmass[j]; + else massone_j = mass[type[j]]; const F_FLOAT delx = x(j,0) - xtmp; const F_FLOAT dely = x(j,1) - ytmp; From ac48852b2d02005d1f92504a7d6474d4cdb808f7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 10 Jun 2022 08:30:23 -0600 Subject: [PATCH 110/159] edits to 1st paragraph of description --- doc/src/compute_ave_sphere_atom.rst | 64 ++++++++++++++++------------- 1 file changed, 36 insertions(+), 28 deletions(-) diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst index a6607356c9..48dbf377cb 100644 --- a/doc/src/compute_ave_sphere_atom.rst +++ b/doc/src/compute_ave_sphere_atom.rst @@ -35,18 +35,24 @@ Examples Description """"""""""" -Define a computation that calculates the local mass density and temperature -for each atom and neighbors inside a spherical cutoff. The center-of-mass -velocity of the atoms in the sphere is subtracted out before computing the -temperature, which leaves only the thermal velocity, similar to :doc:`compute temp/com `. +Define a computation that calculates the local mass density and +temperature for each atom based on its neighbors inside a spherical +cutoff. If an atom has M neighbors, then its local mass density is +calculated as the sum of its mass and its M neighbor masses, divided +by the volume of the cutoff sphere (or circle in 2d). The local +temperature of the atom is calculated as the temperature of the +collection of M+1 atoms, after subtracting the center-of-mass velocity +of the M+1 atoms from each of the M+1 atom's velocities. This is +effectively the thermal velocity of the neighborhood of the central +atom, similar to :doc:`compute temp/com `. -The optional keyword *cutoff* defines the distance cutoff -used when searching for neighbors. The default value is the cutoff -specified by the pair style. If no pair style is defined, then a cutoff -must be defined using this keyword. If the specified cutoff is larger than -that of the pair_style plus neighbor skin (or no pair style is defined), -the *comm_modify cutoff* option must also be set to match that of the -*cutoff* keyword. +The optional keyword *cutoff* defines the distance cutoff used when +searching for neighbors. The default value is the cutoff specified by +the pair style. If no pair style is defined, then a cutoff must be +defined using this keyword. If the specified cutoff is larger than +that of the pair_style plus neighbor skin (or no pair style is +defined), the *comm_modify cutoff* option must also be set to match +that of the *cutoff* keyword. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms @@ -57,16 +63,16 @@ too frequently. If you have a bonded system, then the settings of :doc:`special_bonds ` command can remove pairwise - interactions between atoms in the same bond, angle, or dihedral. This - is the default setting for the :doc:`special_bonds ` - command, and means those pairwise interactions do not appear in the - neighbor list. Because this compute uses the neighbor list, it also means - those pairs will not be included in the order parameter. This - difficulty can be circumvented by writing a dump file, and using the - :doc:`rerun ` command to compute the order parameter for - snapshots in the dump file. The rerun script can use a - :doc:`special_bonds ` command that includes all pairs in - the neighbor list. + interactions between atoms in the same bond, angle, or dihedral. + This is the default setting for the :doc:`special_bonds + ` command, and means those pairwise interactions do + not appear in the neighbor list. Because this compute uses the + neighbor list, it also means those pairs will not be included in + the order parameter. This difficulty can be circumvented by + writing a dump file, and using the :doc:`rerun ` command to + compute the order parameter for snapshots in the dump file. The + rerun script can use a :doc:`special_bonds ` command + that includes all pairs in the neighbor list. ---------- @@ -79,18 +85,20 @@ too frequently. Output info """"""""""" -This compute calculates a per-atom array with two columns: mass density in density -:doc:`units ` and temperature in temperature :doc:`units `. +This compute calculates a per-atom array with two columns: mass +density in density :doc:`units ` and temperature in temperature +:doc:`units `. These values can be accessed by any command that uses per-atom values -from a compute as input. See the :doc:`Howto output ` doc -page for an overview of LAMMPS output options. +from a compute as input. See the :doc:`Howto output ` +doc page for an overview of LAMMPS output options. Restrictions """""""""""" -This compute is part of the EXTRA-COMPUTE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute is part of the EXTRA-COMPUTE package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" @@ -100,5 +108,5 @@ Related commands Default """"""" -The option defaults are *cutoff* = pair style cutoff +The option defaults are *cutoff* = pair style cutoff. From ed702aab0539e0b4749ae24b3c36d3ac03dc87ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jun 2022 13:00:36 -0400 Subject: [PATCH 111/159] update for renamed style names --- src/.gitignore | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index de157734fc..220cd621db 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -997,8 +997,8 @@ /neb.h /netcdf_units.cpp /netcdf_units.h -/pair_3b_table.cpp -/pair_3b_table.h +/pair_threebody_table.cpp +/pair_threebody_table.h /pair_adp.cpp /pair_adp.h /pair_agni.cpp @@ -1293,8 +1293,8 @@ /pair_sph_taitwater_morris.h /pair_sw.cpp /pair_sw.h -/pair_sw_3b_table.cpp -/pair_sw_3b_table.h +/pair_sw_angle_table.cpp +/pair_sw_angle_table.h /pair_sw_mod.cpp /pair_sw_mod.h /pair_tersoff.cpp From ef48fd2d9ce71163a418412aa0423a985bf6058f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jun 2022 23:36:43 -0400 Subject: [PATCH 112/159] remove unused imports --- examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py | 2 +- python/install.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py index 0daf62b1b0..2307f3d413 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py @@ -1,5 +1,5 @@ import numpy as np -from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM +from lammps import lammps, LMP_VAR_EQUAL # method for rotating elastic constants diff --git a/python/install.py b/python/install.py index 03b3366ba6..e3a4dc9251 100644 --- a/python/install.py +++ b/python/install.py @@ -11,7 +11,7 @@ independently and used to build the wheel without installing it. """ from __future__ import print_function -import sys,os,shutil,time,glob,subprocess +import sys,os,shutil,glob,subprocess from argparse import ArgumentParser parser = ArgumentParser(prog='install.py', From 33f4bb525b58ed5fd90e6ccbd477412afefe0713 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 17:43:40 -0400 Subject: [PATCH 113/159] remove redundant condition --- src/INTERLAYER/pair_ilp_tmd.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp index 15e1beede7..52119cbf12 100644 --- a/src/INTERLAYER/pair_ilp_tmd.cpp +++ b/src/INTERLAYER/pair_ilp_tmd.cpp @@ -483,7 +483,7 @@ void PairILPTMD::calc_normal() } } //############################ For the edge atoms of TMD ################################ - else if (cont > 1 && cont < Nnei) { + else if (cont < Nnei) { if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 || strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0) { // derivatives of Ni[l] respect to the cont neighbors From c53e53d701ece2c8a66339cb43f1f5046c355b30 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 17:47:20 -0400 Subject: [PATCH 114/159] must set `suffix` variable only when suffixflag is true --- lib/latte/Install.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/lib/latte/Install.py b/lib/latte/Install.py index 94879ff4a0..2e8f9bee8d 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -71,7 +71,8 @@ buildflag = args.build pathflag = args.path is not None version = args.version suffixflag = args.machine is not None -suffix = args.machine +if suffixflag: + suffix = args.machine if pathflag: lattedir = args.path @@ -132,8 +133,6 @@ os.symlink(os.path.join(lattedir, 'src', 'latte_c_bind.o'), 'filelink.o') # copy Makefile.lammps.suffix to Makefile.lammps if suffixflag or not os.path.exists("Makefile.lammps"): - if suffix is None: - suffix = 'gfortran' print("Creating Makefile.lammps") if os.path.exists("Makefile.lammps.%s" % suffix): shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps') From 0f5ae6d48c2a55ffbd097175c16303da23cd6f57 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 22:00:36 -0400 Subject: [PATCH 115/159] remove references to "plugin" options from fix mdi/aimd --- doc/src/fix_mdi_aimd.rst | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst index 64bc4a3d6a..9ab2a933ed 100644 --- a/doc/src/fix_mdi_aimd.rst +++ b/doc/src/fix_mdi_aimd.rst @@ -12,7 +12,6 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * mdi/aimd = style name of this fix command -* optional keyword = *plugin* Examples """""""" @@ -20,7 +19,6 @@ Examples .. code-block:: LAMMPS fix 1 all mdi/aimd - fix 1 all mdi/aimd plugin Description """"""""""" @@ -53,14 +51,6 @@ same time as LAMMPS, or as a plugin library. See the :doc:`mdi plugin Again, the examples/mdi/README file explains how to launch both driver and engine codes so that engine is used in plugin mode. -To use this fix with a plugin engine, you must specify the -*plugin* keyword as the last argument, as illustrated above. - -.. note:: - - As of April 2022, the *plugin* keyword is needed. In a future - version of the MDI library it will no longer be necessary. - ---------- This fix performs the timestepping portion of an AIMD simulation. From ea48dd30199436b3b230a806b89c26cd9653c1ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 22:01:30 -0400 Subject: [PATCH 116/159] avoid file pointer leakage in dump reader base class. --- src/reader.cpp | 6 ++++++ src/reader.h | 1 + 2 files changed, 7 insertions(+) diff --git a/src/reader.cpp b/src/reader.cpp index c7b99260e7..025445ca24 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -28,6 +28,12 @@ Reader::Reader(LAMMPS *lmp) : Pointers(lmp) compressed = false; } +// avoid resource leak +Reader::~Reader() +{ + if (fp != nullptr) close_file(); +} + /* ---------------------------------------------------------------------- try to open given file generic version for ASCII files with optional compression or for native binary dumps diff --git a/src/reader.h b/src/reader.h index 93f9197b7a..753b6956f7 100644 --- a/src/reader.h +++ b/src/reader.h @@ -23,6 +23,7 @@ namespace LAMMPS_NS { class Reader : protected Pointers { public: Reader(class LAMMPS *); + ~Reader() override; virtual void settings(int, char **); From 423c511d7a4f4d2d5830bf2bfd1a9184df90ff1e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 22:10:43 -0400 Subject: [PATCH 117/159] use explicit scoping in destructor --- src/REAXFF/fix_acks2_reaxff.cpp | 4 ++-- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp index bd93dec0b7..be71bc761f 100644 --- a/src/REAXFF/fix_acks2_reaxff.cpp +++ b/src/REAXFF/fix_acks2_reaxff.cpp @@ -94,8 +94,8 @@ FixACKS2ReaxFF::~FixACKS2ReaxFF() memory->destroy(s_hist_X); memory->destroy(s_hist_last); - deallocate_storage(); - deallocate_matrix(); + FixACKS2ReaxFF::deallocate_storage(); + FixACKS2ReaxFF::deallocate_matrix(); } /* ---------------------------------------------------------------------- */ diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index aeeee7b71a..1b9d33c3d5 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -163,7 +163,7 @@ FixQEqReaxFF::~FixQEqReaxFF() memory->destroy(t_hist); FixQEqReaxFF::deallocate_storage(); - deallocate_matrix(); + FixQEqReaxFF::deallocate_matrix(); memory->destroy(shld); From 26dcb649bbe6e36575e80e26b9a79db42794afdb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jun 2022 22:10:51 -0400 Subject: [PATCH 118/159] remove redundant check --- src/create_bonds.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 7b3929db62..d316644e15 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -73,7 +73,6 @@ void CreateBonds::command(int narg, char **arg) iarg = 6; } else if (strcmp(arg[0], "single/bond") == 0) { style = SBOND; - if (narg < 4) error->all(FLERR, "Illegal create_bonds command"); btype = utils::inumeric(FLERR, arg[1], false, lmp); batom1 = utils::tnumeric(FLERR, arg[2], false, lmp); batom2 = utils::tnumeric(FLERR, arg[3], false, lmp); From 7a64d1358e25e13f9b5419636346ab00493ba66a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 10:36:11 -0400 Subject: [PATCH 119/159] remove unused module --- python/makewheel.py | 2 +- python/setup.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/python/makewheel.py b/python/makewheel.py index 64ecbe2464..a5b683aa63 100644 --- a/python/makewheel.py +++ b/python/makewheel.py @@ -1,6 +1,6 @@ #!/usr/bin/env python -import sys,os,shutil +import sys,os # find python script to activate the virtual environment and source it if sys.platform == 'win32': diff --git a/python/setup.py b/python/setup.py index 0097e3d596..7794119930 100644 --- a/python/setup.py +++ b/python/setup.py @@ -3,7 +3,7 @@ from setuptools import setup from setuptools.dist import Distribution from sys import version_info -import os,time,shutil +import os,time LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__)) LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR) LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src') @@ -24,7 +24,7 @@ def get_lammps_version(): class BinaryDistribution(Distribution): """Wrapper to enforce creating a binary package""" - def has_ext_modules(foo): + def has_ext_modules(self): return True if version_info.major >= 3: From 6abb316dbad9e5c6298d8ae4e4a165a4ad25b765 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 10:36:21 -0400 Subject: [PATCH 120/159] avoid resource leak --- src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp index f5ccb15eac..7a36cdfc5c 100644 --- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp +++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp @@ -44,7 +44,7 @@ static const double sqrt_2_inv = std::sqrt(0.5); /* ---------------------------------------------------------------------- */ PairSDPDTaitwaterIsothermal::PairSDPDTaitwaterIsothermal (LAMMPS *lmp) -: Pair (lmp) { +: Pair (lmp), random(nullptr) { restartinfo = 0; single_enable =0; } @@ -61,6 +61,7 @@ PairSDPDTaitwaterIsothermal::~PairSDPDTaitwaterIsothermal () { memory->destroy (soundspeed); memory->destroy (B); } + delete random; } /* ---------------------------------------------------------------------- */ From 2028c68becd9290dde3da700a7548521f7296233 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 10:45:05 -0400 Subject: [PATCH 121/159] remove unused imports --- .../ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py | 1 - examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py | 1 - examples/mdi/aimd_driver.py | 5 ++--- lib/install_helpers.py | 2 +- 4 files changed, 3 insertions(+), 6 deletions(-) diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py index 0f3265faeb..88cc8dcca2 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py +++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/compute_born.py @@ -1,7 +1,6 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -import sys import numpy as np def reduce_Born(Cf): diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py index 0f3265faeb..88cc8dcca2 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py +++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/compute_born.py @@ -1,7 +1,6 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -import sys import numpy as np def reduce_Born(Cf): diff --git a/examples/mdi/aimd_driver.py b/examples/mdi/aimd_driver.py index 2d8fe10c1a..ee493ea31e 100644 --- a/examples/mdi/aimd_driver.py +++ b/examples/mdi/aimd_driver.py @@ -26,7 +26,7 @@ # -nsteps 5 # number of timesteps, default = 5 -import sys,math,random +import sys import mdi import numpy as np from mpi4py import MPI @@ -42,10 +42,9 @@ def error(txt=None): def perform_aimd(world,mm_comm,qm_comm): me = world.Get_rank() - nprocs = world.Get_size() # receive number of atoms from the MM engine - + mdi.MDI_Send_command(" Date: Tue, 14 Jun 2022 10:45:31 -0400 Subject: [PATCH 122/159] rename local variable shadowing a global one --- src/REAXFF/fix_qeq_reaxff.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 1b9d33c3d5..48e93f682a 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -640,7 +640,7 @@ void FixQEqReaxFF::compute_H() int jnum; int i, j, ii, jj, flag; double dx, dy, dz, r_sqr; - const double SMALL = 0.0001; + constexpr double EPSILON = 0.0001; int *type = atom->type; tagint *tag = atom->tag; @@ -671,10 +671,10 @@ void FixQEqReaxFF::compute_H() if (j < atom->nlocal) flag = 1; else if (tag[i] < tag[j]) flag = 1; else if (tag[i] == tag[j]) { - if (dz > SMALL) flag = 1; - else if (fabs(dz) < SMALL) { - if (dy > SMALL) flag = 1; - else if (fabs(dy) < SMALL && dx > SMALL) + if (dz > EPSILON) flag = 1; + else if (fabs(dz) < EPSILON) { + if (dy > EPSILON) flag = 1; + else if (fabs(dy) < EPSILON && dx > EPSILON) flag = 1; } } From 927287e3e5b1c5d308aed767e615c4dcfa93475a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 14:06:11 -0400 Subject: [PATCH 123/159] fixes from clang-tidy --- src/ATC/fix_atc.cpp | 2 +- src/KOKKOS/pair_pace_kokkos.cpp | 3 +-- src/MANYBODY/pair_threebody_table.cpp | 12 ++++++------ 3 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/ATC/fix_atc.cpp b/src/ATC/fix_atc.cpp index a7c0cf5ade..356aa2596c 100644 --- a/src/ATC/fix_atc.cpp +++ b/src/ATC/fix_atc.cpp @@ -284,7 +284,7 @@ FixATC::FixATC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), int me = ATC::LammpsInterface::instance()->comm_rank(); string groupName(arg[1]); - int igroup = group->find(groupName.c_str()); + int igroup = group->find(groupName); int atomCount = group->count(igroup); try { diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp index 9d78b63167..4ffc971cea 100644 --- a/src/KOKKOS/pair_pace_kokkos.cpp +++ b/src/KOKKOS/pair_pace_kokkos.cpp @@ -534,8 +534,7 @@ void PairPACEKokkos::compute(int eflag_in, int vflag_in) } copymode = 1; - int newton_pair = force->newton_pair; - if (newton_pair == false) + if (!force->newton_pair) error->all(FLERR,"PairPACEKokkos requires 'newton on'"); if (recursive) diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp index 14f3c261d9..2f4bc83f5a 100644 --- a/src/MANYBODY/pair_threebody_table.cpp +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -450,7 +450,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s param_extract(tb, line); // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true) { + if (symmetric) { memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:thetafile"); @@ -481,7 +481,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s int cerror = 0; reader.skip_line(); // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true) { + if (symmetric) { for (int i = 0; i < tb->ninput * tb->ninput * (tb->ninput + 1); i++) { line = reader.next_line(11); try { @@ -583,7 +583,7 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) MPI_Comm_rank(world, &me); if (me > 0) { // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true) { + if (symmetric) { memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), @@ -612,7 +612,7 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) } // if it is a symmetric threebody interaction, less table entries are required - if (symmetric == true) { + if (symmetric) { MPI_Bcast(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); MPI_Bcast(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); MPI_Bcast(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); @@ -697,7 +697,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the //lookup scheme // if it is a symmetric threebody interaction, less table entries are required - if (pm->symmetric == true) { + if (pm->symmetric) { nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; @@ -778,7 +778,7 @@ void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, do } // if the indices have been swapped, swap them back - if (swapped == true) { + if (swapped) { temp = r12; r12 = r13; r13 = temp; From 728e4a59107dac5f9a8865ce4c8259b3cb6e5aee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 18:51:40 -0400 Subject: [PATCH 124/159] add permissions for codeql action --- .github/workflows/codeql-analysis.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml index 7ea31fcf14..ef1cb0a987 100644 --- a/.github/workflows/codeql-analysis.yml +++ b/.github/workflows/codeql-analysis.yml @@ -13,6 +13,11 @@ jobs: if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest + permissions: + security-events: write + actions: read + contents: read + strategy: fail-fast: false matrix: From 03c0b4ae2718cb80d122936f64bae85112a202bb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jun 2022 18:54:32 -0400 Subject: [PATCH 125/159] upgrade action versions --- .github/workflows/codeql-analysis.yml | 6 +++--- .github/workflows/compile-msvc.yml | 4 ++-- .github/workflows/unittest-macos.yml | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml index ef1cb0a987..07b64296a7 100644 --- a/.github/workflows/codeql-analysis.yml +++ b/.github/workflows/codeql-analysis.yml @@ -25,7 +25,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v2 + uses: actions/checkout@v3 with: fetch-depth: 2 @@ -35,7 +35,7 @@ jobs: python-version: '3.x' - name: Initialize CodeQL - uses: github/codeql-action/init@v1 + uses: github/codeql-action/init@v2 with: languages: ${{ matrix.language }} config-file: ./.github/codeql/${{ matrix.language }}.yml @@ -53,4 +53,4 @@ jobs: cmake --build . --parallel 2 - name: Perform CodeQL Analysis - uses: github/codeql-action/analyze@v1 + uses: github/codeql-action/analyze@v2 diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 15fcf1099d..7747be7b46 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -15,12 +15,12 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v2 + uses: actions/checkout@v3 with: fetch-depth: 2 - name: Select Python version - uses: actions/setup-python@v2 + uses: actions/setup-python@v4 with: python-version: '3.10' diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index 2d903af646..9b8e79425c 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -17,7 +17,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v2 + uses: actions/checkout@v3 with: fetch-depth: 2 From 9842879db188b008d7bd70bf385b1b65f1a964fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Jun 2022 08:14:53 -0400 Subject: [PATCH 126/159] fix typos --- doc/src/kspace_style.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index 59efbdc5bd..30f3e550c5 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -129,8 +129,8 @@ Examples kspace_style pppm 1.0e-4 kspace_style pppm/cg 1.0e-5 1.0e-6 - kspace style msm 1.0e-4 - kspace style scafacos fmm 1.0e-4 + kspace_style msm 1.0e-4 + kspace_style scafacos fmm 1.0e-4 kspace_style none Used in input scripts: From 1403a0dd94a4540c1561fc833d3bd2b73b03397a Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 15 Jun 2022 08:22:59 -0600 Subject: [PATCH 127/159] update affilication for Zhen Li --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index aaac06a4a8..b5d704190e 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -657,7 +657,7 @@ advection-diffusion-reaction systems. The equations of motion of these DPD extensions are integrated through a modified velocity-Verlet (MVV) algorithm. -**Author:** Zhen Li (Division of Applied Mathematics, Brown University) +**Author:** Zhen Li (Department of Mechanical Engineering, Clemson University) **Supporting info:** From cdc0b48a0b5954c557d52c3b53d1c46bbefddfef Mon Sep 17 00:00:00 2001 From: naveen <172697+naveensrinivasan@users.noreply.github.com> Date: Thu, 16 Jun 2022 01:33:01 +0000 Subject: [PATCH 128/159] chore: Included githubactions in the dependabot config This should help with keeping the GitHub actions updated on new releases. This will also help with keeping it secure. Dependabot helps in keeping the supply chain secure https://docs.github.com/en/code-security/dependabot GitHub actions up to date https://docs.github.com/en/code-security/dependabot/working-with-dependabot/keeping-your-actions-up-to-date-with-dependabot https://github.com/ossf/scorecard/blob/main/docs/checks.md#dependency-update-tool Signed-off-by: naveen <172697+naveensrinivasan@users.noreply.github.com> --- .github/dependabot.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 .github/dependabot.yml diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 0000000000..5ace4600a1 --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,6 @@ +version: 2 +updates: + - package-ecosystem: "github-actions" + directory: "/" + schedule: + interval: "weekly" From 0a5d921f3f08167e3c7c5476cc46379dde719464 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Jun 2022 15:37:55 -0400 Subject: [PATCH 129/159] update affiliation in source code as well --- src/DPD-MESO/fix_mvv_dpd.cpp | 4 ++-- src/DPD-MESO/fix_mvv_edpd.cpp | 4 ++-- src/DPD-MESO/fix_mvv_tdpd.cpp | 4 ++-- src/DPD-MESO/pair_edpd.cpp | 4 ++-- src/DPD-MESO/pair_mdpd.cpp | 4 ++-- src/DPD-MESO/pair_mdpd_rhosum.cpp | 2 +- src/DPD-MESO/pair_tdpd.cpp | 4 ++-- 7 files changed, 13 insertions(+), 13 deletions(-) diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp index 73290535b1..d96031c9f9 100644 --- a/src/DPD-MESO/fix_mvv_dpd.cpp +++ b/src/DPD-MESO/fix_mvv_dpd.cpp @@ -17,8 +17,8 @@ modified velocity-Verlet (MVV) algorithm. Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu ------------------------------------------------------------------------- */ #include "fix_mvv_dpd.h" diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp index 856647d792..9b31bc4c5d 100644 --- a/src/DPD-MESO/fix_mvv_edpd.cpp +++ b/src/DPD-MESO/fix_mvv_edpd.cpp @@ -17,8 +17,8 @@ v and edpd_T) using the modified velocity-Verlet (MVV) algorithm. Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu Please cite the related publication: Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. "Energy- diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp index 00c6e29968..1a0dc5d520 100644 --- a/src/DPD-MESO/fix_mvv_tdpd.cpp +++ b/src/DPD-MESO/fix_mvv_tdpd.cpp @@ -17,8 +17,8 @@ v and cc) using the modified velocity-Verlet (MVV) algorithm. Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu Please cite the related publication: Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. "Transport diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp index ddbbd05085..b05f588b7c 100644 --- a/src/DPD-MESO/pair_edpd.cpp +++ b/src/DPD-MESO/pair_edpd.cpp @@ -13,8 +13,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu ------------------------------------------------------------------------- */ #include "pair_edpd.h" diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp index 053d322f00..ec0a57be15 100644 --- a/src/DPD-MESO/pair_mdpd.cpp +++ b/src/DPD-MESO/pair_mdpd.cpp @@ -13,8 +13,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu ------------------------------------------------------------------------- */ #include "pair_mdpd.h" diff --git a/src/DPD-MESO/pair_mdpd_rhosum.cpp b/src/DPD-MESO/pair_mdpd_rhosum.cpp index b44ca94c4e..773248a212 100644 --- a/src/DPD-MESO/pair_mdpd_rhosum.cpp +++ b/src/DPD-MESO/pair_mdpd_rhosum.cpp @@ -17,7 +17,7 @@ before the force calculation. The code uses 3D Lucy kernel, it can be modified for other kernels. - Contributing author: Zhen Li (Brown University) + Contributing author: Zhen Li (Clemson University) ------------------------------------------------------------------------- */ #include "pair_mdpd_rhosum.h" diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp index 76f4b59108..39d9a151d9 100644 --- a/src/DPD-MESO/pair_tdpd.cpp +++ b/src/DPD-MESO/pair_tdpd.cpp @@ -13,8 +13,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Zhen Li (Brown University) - Email: zhen_li@brown.edu + Contributing author: Zhen Li (Clemson University) + Email: zli7@clemson.edu ------------------------------------------------------------------------- */ #include "pair_tdpd.h" From ba4cbf7055b6e8e98ed1fbd06ff7c3a0998bccf8 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 16 Jun 2022 19:41:20 +0000 Subject: [PATCH 130/159] Bump actions/setup-python from 2 to 4 Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 4. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](https://github.com/actions/setup-python/compare/v2...v4) --- updated-dependencies: - dependency-name: actions/setup-python dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/codeql-analysis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml index 07b64296a7..07f7564727 100644 --- a/.github/workflows/codeql-analysis.yml +++ b/.github/workflows/codeql-analysis.yml @@ -30,7 +30,7 @@ jobs: fetch-depth: 2 - name: Setup Python - uses: actions/setup-python@v2 + uses: actions/setup-python@v4 with: python-version: '3.x' From 2fc0a44ab20b1f64ed0539b37ecef76d2a9bb648 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 16 Jun 2022 19:41:23 +0000 Subject: [PATCH 131/159] Bump actions/cache from 2 to 3 Bumps [actions/cache](https://github.com/actions/cache) from 2 to 3. - [Release notes](https://github.com/actions/cache/releases) - [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md) - [Commits](https://github.com/actions/cache/compare/v2...v3) --- updated-dependencies: - dependency-name: actions/cache dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/unittest-macos.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index 9b8e79425c..e6e5ccfdc8 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -28,7 +28,7 @@ jobs: run: mkdir build - name: Set up ccache - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: ${{ env.CCACHE_DIR }} key: macos-ccache-${{ github.sha }} From 21b3020a9734861ae6fd9782116b9c74b90840be Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 17 Jun 2022 00:10:06 -0400 Subject: [PATCH 132/159] make the "makewheel.py" script independent from the activate_this.py script The "activate_this.py" script only seems to be included in virtualenv, but not venv. Now we implement its effect directly. --- python/makewheel.py | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/python/makewheel.py b/python/makewheel.py index a5b683aa63..f13ad110ce 100644 --- a/python/makewheel.py +++ b/python/makewheel.py @@ -1,14 +1,26 @@ #!/usr/bin/env python -import sys,os +import sys,os,site -# find python script to activate the virtual environment and source it +base = os.path.abspath('buildwheel') if sys.platform == 'win32': - virtenv=os.path.join('buildwheel','Scripts','activate_this.py') + bin_dir=os.path.join(base,'Scripts') else: - virtenv=os.path.join('buildwheel','bin','activate_this.py') + bin_dir=os.path.join(base,'bin') -exec(open(virtenv).read(), {'__file__': virtenv}) +# prepend bin to PATH, set venv path +os.environ["PATH"] = os.pathsep.join([bin_dir] + os.environ.get("PATH", "").split(os.pathsep)) +os.environ["VIRTUAL_ENV"] = base + +# add the virtual environments libraries to the host python import mechanism +prev_length = len(sys.path) +for lib in "__LIB_FOLDERS__".split(os.pathsep): + path = os.path.realpath(os.path.join(bin_dir, lib)) + site.addsitedir(path) +sys.path[:] = sys.path[prev_length:] + sys.path[0:prev_length] + +sys.real_prefix = sys.prefix +sys.prefix = base # update pip and install all requirements to build the wheel os.system('python -m pip install --upgrade pip') From 18f9e5836bd3e2e4fd9c91b9cc035d35cbac5232 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 17 Jun 2022 06:52:25 -0400 Subject: [PATCH 133/159] support installing the built wheel into virtual environment, if active --- python/install.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/python/install.py b/python/install.py index e3a4dc9251..3c4be00779 100644 --- a/python/install.py +++ b/python/install.py @@ -84,6 +84,10 @@ if args.noinstall: # install the wheel with pip. first try to install in the default environment. # that will be a virtual environment, if active, or the system folder. +# if in a virtual environment, we must not use the python executable +# that is running this script (configured by cmake), but use "python" +# from the regular system path. The user may have changed to the virtual +# environment *after* running cmake. # recent versions of pip will automatically drop to use the user folder # in case the system folder is not writable. @@ -93,10 +97,16 @@ if args.noinstall: # must be uninstalled manually. We must not ignore this and drop # back to install into a (forced) user folder. -print("Installing wheel") +if "VIRTUAL_ENV" in os.environ: + print("Installing wheel into virtual environment") + py_exe = 'python' +else: + print("Installing wheel into system site-packages folder") + py_exe = sys.executable + for wheel in glob.glob('lammps-*.whl'): try: - txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) + txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) continue except subprocess.CalledProcessError as err: @@ -104,7 +114,7 @@ for wheel in glob.glob('lammps-*.whl'): if errmsg.find("distutils installed"): sys.exit(errmsg + "You need to uninstall the LAMMPS python module manually first.\n") try: - print('Installing wheel into standard site-packages folder failed. Trying user folder now') + print('Installing wheel into system site-packages folder failed. Trying user folder now') txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) except: From deac9f05b18624455da6c6782072cea01c9cb546 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 17 Jun 2022 08:05:28 -0400 Subject: [PATCH 134/159] move the created wheel to the build folder at the end --- cmake/CMakeLists.txt | 8 +++++--- python/install.py | 32 +++++++++++++++++++++++++++----- src/Makefile | 2 +- 3 files changed, 33 insertions(+), 9 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 6af33cd5b3..b0b8bfd363 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -786,14 +786,16 @@ if(BUILD_SHARED_LIBS) find_package(Python COMPONENTS Interpreter) endif() if(BUILD_IS_MULTI_CONFIG) - set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/$/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}) + set(MY_BUILD_DIR ${CMAKE_BINARY_DIR}/$) else() - set(LIBLAMMPS_SHARED_BINARY ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}) + set(MY_BUILD_DIR ${CMAKE_BINARY_DIR}) endif() + set(LIBLAMMPS_SHARED_BINARY ${MY_BUILD_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}) if(Python_EXECUTABLE) add_custom_target( install-python ${CMAKE_COMMAND} -E remove_directory build - COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps -l ${LIBLAMMPS_SHARED_BINARY} + COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps + -l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR} COMMENT "Installing LAMMPS Python module") else() add_custom_target( diff --git a/python/install.py b/python/install.py index 3c4be00779..591e8525dc 100644 --- a/python/install.py +++ b/python/install.py @@ -23,6 +23,8 @@ parser.add_argument("-l", "--lib", required=True, help="path to the compiled LAMMPS shared library") parser.add_argument("-n", "--noinstall", action="store_true", default=False, help="only build a binary wheel. Don't attempt to install it") +parser.add_argument("-w", "--wheeldir", required=False, + help="path to a directory where the created wheel will be stored") args = parser.parse_args() @@ -30,7 +32,7 @@ args = parser.parse_args() if args.package: if not os.path.exists(args.package): - print( "ERROR: LAMMPS package %s does not exist" % args.package) + print("ERROR: LAMMPS package %s does not exist" % args.package) parser.print_help() sys.exit(1) else: @@ -38,12 +40,20 @@ if args.package: if args.lib: if not os.path.exists(args.lib): - print( "ERROR: LAMMPS shared library %s does not exist" % args.lib) + print("ERROR: LAMMPS shared library %s does not exist" % args.lib) parser.print_help() sys.exit(1) else: args.lib = os.path.abspath(args.lib) +if args.wheeldir: + if not os.path.exists(args.wheeldir): + print("ERROR: directory %s to store the wheel does not exist" % args.wheeldir) + parser.print_help() + sys.exit(1) + else: + args.wheeldir = os.path.abspath(args.wheeldir) + # we need to switch to the folder of the python package olddir = os.path.abspath('.') os.chdir(os.path.dirname(args.package)) @@ -80,7 +90,11 @@ os.remove(os.path.join('lammps',os.path.basename(args.lib))) # stop here if we were asked not to install the wheel we created if args.noinstall: - exit(0) + if args.wheeldir: + for wheel in glob.glob('lammps-*.whl'): + shutil.copy(wheel, args.wheeldir) + os.remove(wheel) + exit(0) # install the wheel with pip. first try to install in the default environment. # that will be a virtual environment, if active, or the system folder. @@ -108,6 +122,11 @@ for wheel in glob.glob('lammps-*.whl'): try: txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) + if args.wheeldir: + shutil.copy(wheel, args.wheeldir) + else: + shutil.copy(wheel, olddir) + os.remove(wheel) continue except subprocess.CalledProcessError as err: errmsg = err.output.decode('UTF-8') @@ -117,7 +136,10 @@ for wheel in glob.glob('lammps-*.whl'): print('Installing wheel into system site-packages folder failed. Trying user folder now') txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) + if args.wheeldir: + shutil.copy(wheel, args.wheeldir) + else: + shutil.copy(wheel, olddir) + os.remove(wheel) except: sys.exit('Failed to install wheel ' + wheel) - shutil.copy(wheel, olddir) - os.remove(wheel) diff --git a/src/Makefile b/src/Makefile index ab8e5c4fea..649a1ad002 100644 --- a/src/Makefile +++ b/src/Makefile @@ -461,7 +461,7 @@ mpi-stubs: sinclude ../lib/python/Makefile.lammps install-python: @rm -rf ../python/build - @$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so + @$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so -w $(PWD) # Create a tarball of src dir and packages From b46773e39869e0cc73fc91fdd776a76f401e4b69 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 17 Jun 2022 15:53:04 -0400 Subject: [PATCH 135/159] add support for writing a dump file footer --- src/EXTRA-DUMP/dump_yaml.cpp | 6 ++++++ src/EXTRA-DUMP/dump_yaml.h | 1 + src/dump.cpp | 2 ++ src/dump.h | 2 ++ 4 files changed, 11 insertions(+) diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp index d4f3208ffb..be1c9768bf 100644 --- a/src/EXTRA-DUMP/dump_yaml.cpp +++ b/src/EXTRA-DUMP/dump_yaml.cpp @@ -124,6 +124,12 @@ void DumpYAML::write_data(int n, double *mybuf) } fputs("]\n", fp); } +} + +/* ---------------------------------------------------------------------- */ + +void DumpYAML::write_footer() +{ fputs("...\n", fp); } diff --git a/src/EXTRA-DUMP/dump_yaml.h b/src/EXTRA-DUMP/dump_yaml.h index bf621dcb51..60ab894de4 100644 --- a/src/EXTRA-DUMP/dump_yaml.h +++ b/src/EXTRA-DUMP/dump_yaml.h @@ -35,6 +35,7 @@ class DumpYAML : public DumpCustom { void write() override; void write_header(bigint) override; void write_data(int, double *) override; + void write_footer() override; int modify_param(int, char **) override; }; diff --git a/src/dump.cpp b/src/dump.cpp index 3569d32165..a354be4f04 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -517,6 +517,8 @@ void Dump::write() if (refreshflag) modify->compute[irefresh]->refresh(); + if (filewriter && fp != nullptr) write_footer(); + // if file per timestep, close file if I am filewriter if (multifile) { diff --git a/src/dump.h b/src/dump.h index a95029ada8..90866a3567 100644 --- a/src/dump.h +++ b/src/dump.h @@ -153,6 +153,8 @@ class Dump : protected Pointers { virtual void pack(tagint *) = 0; virtual int convert_string(int, double *) { return 0; } virtual void write_data(int, double *) = 0; + virtual void write_footer() {} + void pbc_allocate(); double compute_time(); From f831a776beb5318c4249ad77b2ac5f71d75e7b54 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 18 Jun 2022 22:25:32 -0400 Subject: [PATCH 136/159] correct python example --- doc/src/Howto_structured_data.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index 4ea6c28086..18a5dfd775 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -184,7 +184,7 @@ frame. .. code-block:: python - import re, yaml + import yaml import pandas as pd try: @@ -193,7 +193,7 @@ frame. from yaml import SafeLoader as Loader with open("ave.yaml") as f: - ave = yaml.load(docs, Loader=Loader) + ave = yaml.load(f, Loader=Loader) keys = ave['keywords'] df = {} From 063fc47f6478c272d01cdb002e5152d66ec0a828 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 19 Jun 2022 06:38:14 -0400 Subject: [PATCH 137/159] tweak to avoid test failure on FreeBSD --- unittest/force-styles/tests/manybody-pair-pace_product.yaml | 2 +- unittest/force-styles/tests/manybody-pair-pace_recursive.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml index 1e82029777..b178586ab2 100644 --- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml +++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:48 2022 -epsilon: 1e-12 +epsilon: 5e-12 skip_tests: prerequisites: ! | pair pace diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml index f20440c85d..6105debb67 100644 --- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml +++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Wed Apr 7 19:30:07 2021 -epsilon: 1e-12 +epsilon: 5e-12 prerequisites: ! | pair pace pre_commands: ! | From 3828c857f7bfaa9e688604618e0c8055907ac0c0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 18:10:19 -0400 Subject: [PATCH 138/159] accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes --- src/library.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/library.cpp b/src/library.cpp index 079534d663..de655d74d0 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1749,6 +1749,7 @@ void *lammps_extract_compute(void *handle, const char *id, int style, int type) if (type == LMP_TYPE_SCALAR) return (void *) &compute->size_local_rows; /* for backward compatibility */ if (type == LMP_TYPE_VECTOR) return (void *) compute->vector_local; if (type == LMP_TYPE_ARRAY) return (void *) compute->array_local; + if (type == LMP_SIZE_VECTOR) return (void *) &compute->size_local_rows; /* alias for LMP_SIZE_ROWS */ if (type == LMP_SIZE_ROWS) return (void *) &compute->size_local_rows; if (type == LMP_SIZE_COLS) return (void *) &compute->size_local_cols; } From ffc5b12c5fcd97dccf7e4321c3a450be1d326fda Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 18:10:57 -0400 Subject: [PATCH 139/159] correct handling data of local computes which always needs to check rows and cols --- python/lammps/numpy_wrapper.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 3619728081..ce0cb35e47 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -165,7 +165,7 @@ class numpy_wrapper: """ value = self.lmp.extract_compute(cid, cstyle, ctype) - if cstyle in (LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL): + if cstyle == LMP_STYLE_GLOBAL: if ctype == LMP_TYPE_VECTOR: nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_VECTOR) return self.darray(value, nrows) @@ -173,6 +173,13 @@ class numpy_wrapper: nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS) ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS) return self.darray(value, nrows, ncols) + elif cstyle == LMP_STYLE_LOCAL: + nrows = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_ROWS) + ncols = self.lmp.extract_compute(cid, cstyle, LMP_SIZE_COLS) + if ncols == 0: + return self.darray(value, nrows) + else: + return self.darray(value, nrows, ncols) elif cstyle == LMP_STYLE_ATOM: if ctype == LMP_TYPE_VECTOR: nlocal = self.lmp.extract_global("nlocal") From ac615059a7aa85643e378bcb85f8b5e7cf764c72 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 18:15:02 -0400 Subject: [PATCH 140/159] update some linewraps for 100 col limit --- python/lammps/core.py | 37 +++++++++++++------------------------ 1 file changed, 13 insertions(+), 24 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 23002b210c..930a40a4b0 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -188,20 +188,17 @@ class lammps(object): [c_void_p,POINTER(c_double),POINTER(c_double),c_double,c_double,c_double] self.lib.lammps_reset_box.restype = None - self.lib.lammps_gather_atoms.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_gather_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_gather_atoms.restype = None - self.lib.lammps_gather_atoms_concat.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_gather_atoms_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_gather_atoms_concat.restype = None self.lib.lammps_gather_atoms_subset.argtypes = \ [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] self.lib.lammps_gather_atoms_subset.restype = None - self.lib.lammps_scatter_atoms.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_scatter_atoms.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_scatter_atoms.restype = None self.lib.lammps_scatter_atoms_subset.argtypes = \ @@ -211,20 +208,17 @@ class lammps(object): self.lib.lammps_gather_bonds.argtypes = [c_void_p,c_void_p] self.lib.lammps_gather_bonds.restype = None - self.lib.lammps_gather.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_gather.restype = None - self.lib.lammps_gather_concat.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_gather_concat.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_gather_concat.restype = None self.lib.lammps_gather_subset.argtypes = \ [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] self.lib.lammps_gather_subset.restype = None - self.lib.lammps_scatter.argtypes = \ - [c_void_p,c_char_p,c_int,c_int,c_void_p] + self.lib.lammps_scatter.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_scatter.restype = None self.lib.lammps_scatter_subset.argtypes = \ @@ -244,7 +238,8 @@ class lammps(object): self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int] self.lib.lammps_neighlist_num_elements.restype = c_int - self.lib.lammps_neighlist_element_neighbors.argtypes = [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))] + self.lib.lammps_neighlist_element_neighbors.argtypes = \ + [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))] self.lib.lammps_neighlist_element_neighbors.restype = None self.lib.lammps_is_running.argtypes = [c_void_p] @@ -368,11 +363,9 @@ class lammps(object): if type(cmdargs[i]) is str: cmdargs[i] = cmdargs[i].encode() cargs = (c_char_p*narg)(*cmdargs) - self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, \ - MPI_Comm, c_void_p] + self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p] else: - self.lib.lammps_open.argtypes = [c_int, c_char_p, \ - MPI_Comm, c_void_p] + self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p] self.opened = 1 comm_ptr = self.MPI._addressof(comm) @@ -390,8 +383,7 @@ class lammps(object): if type(cmdargs[i]) is str: cmdargs[i] = cmdargs[i].encode() cargs = (c_char_p*narg)(*cmdargs) - self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, \ - c_void_p] + self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p] self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None)) else: self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p] @@ -963,17 +955,14 @@ class lammps(object): return ptr elif ctype == LMP_SIZE_COLS: - if cstyle == LMP_STYLE_GLOBAL \ - or cstyle == LMP_STYLE_ATOM \ - or cstyle == LMP_STYLE_LOCAL: + if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_ATOM or cstyle == LMP_STYLE_LOCAL: self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) return ptr[0] elif ctype == LMP_SIZE_VECTOR or ctype == LMP_SIZE_ROWS: - if cstyle == LMP_STYLE_GLOBAL \ - or cstyle == LMP_STYLE_LOCAL: + if cstyle == LMP_STYLE_GLOBAL or cstyle == LMP_STYLE_LOCAL: self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) From 78129f9078b39b97bcc0c1601ef7dd3d1de4ebd1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 18:23:20 -0400 Subject: [PATCH 141/159] update embedded docs for LMP_SIZE_VECTOR update for extract_compute() --- src/library.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index de655d74d0..cdc0a812c5 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1659,14 +1659,18 @@ lists the available options. - LMP_TYPE_ARRAY - ``double **`` - Local data array + * - LMP_STYLE_LOCAL + - LMP_SIZE_VECTOR + - ``int *`` + - Alias for using LMP_SIZE_ROWS * - LMP_STYLE_LOCAL - LMP_SIZE_ROWS - ``int *`` - - Number of local data rows + - Number of local array rows or length of vector * - LMP_STYLE_LOCAL - LMP_SIZE_COLS - ``int *`` - - Number of local data columns + - Number of local array columns, 0 if vector .. warning:: From 033af0c507b4be72ef9cdfb240aa0dc34762fb50 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 18:48:50 -0400 Subject: [PATCH 142/159] add unit test for extracting local vector and array via numpy --- unittest/python/python-numpy.py | 38 ++++++++++++++++++++++++++------- 1 file changed, 30 insertions(+), 8 deletions(-) diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index 010255a81e..7cbae8e48d 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -93,17 +93,39 @@ class PythonNumpy(unittest.TestCase): # TODO pass - def testExtractComputeLocalScalar(self): - # TODO - pass - def testExtractComputeLocalVector(self): - # TODO - pass + self.lmp.command("region box block 0 2 0 2 0 2") + self.lmp.command("create_box 1 box") + self.lmp.command("create_atoms 1 single 1.0 1.0 1.0") + self.lmp.command("create_atoms 1 single 1.0 1.0 1.5") + self.lmp.command("mass 1 1.0") + self.lmp.command("pair_style lj/cut 1.9") + self.lmp.command("pair_coeff 1 1 1.0 1.0") + self.lmp.command("compute r0 all pair/local dist") + self.lmp.command("run 0 post no") + values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_VECTOR) + self.assertEqual(values.ndim, 1) + self.assertEqual(values.size, 2) + self.assertEqual(values[0], 0.5) + self.assertEqual(values[1], 1.5) def testExtractComputeLocalArray(self): - # TODO - pass + self.lmp.command("region box block 0 2 0 2 0 2") + self.lmp.command("create_box 1 box") + self.lmp.command("create_atoms 1 single 1.0 1.0 1.0") + self.lmp.command("create_atoms 1 single 1.0 1.0 1.5") + self.lmp.command("mass 1 1.0") + self.lmp.command("pair_style lj/cut 1.9") + self.lmp.command("pair_coeff 1 1 1.0 1.0") + self.lmp.command("compute r0 all pair/local dist dx dy dz") + self.lmp.command("run 0 post no") + values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY) + self.assertEqual(values.ndim, 2) + self.assertEqual(values.size, 8) + self.assertEqual(values[0,0], 0.5) + self.assertEqual(values[0,3], -0.5) + self.assertEqual(values[1,0], 1.5) + self.assertEqual(values[1,3], 1.5) def testExtractAtomDeprecated(self): self.lmp.command("units lj") From ec46510d2e33e09cd23641ec0a3dcb9b0d35017a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 23:07:01 -0400 Subject: [PATCH 143/159] add local extract_compute() tests --- unittest/python/python-commands.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index 58a0772510..cd77fa21a1 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -1,6 +1,8 @@ import sys,os,unittest,ctypes -from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT +from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL +from lammps import LMP_TYPE_VECTOR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS +from lammps import LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT has_manybody=False try: @@ -311,6 +313,14 @@ create_atoms 1 single & self.assertEqual(minval,1.0) self.assertEqual(maxval,2.1) + ndist1 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_VECTOR) + ndist2 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_ROWS) + ndist3 = self.lmp.extract_compute("dist",LMP_STYLE_LOCAL,LMP_SIZE_COLS) + + self.assertEqual(ndist1,21) + self.assertEqual(ndist2,21) + self.assertEqual(ndist3,0) + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1) self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1) self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1) From ad20e54638cfb2a70f529c56090a2c7035b50022 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Jun 2022 23:19:00 -0400 Subject: [PATCH 144/159] fix typos --- tools/msi2lmp/src/msi2lmp.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index 87cffb4e6e..3136678023 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -66,9 +66,9 @@ * The program is started by supplying information at the command prompt * according to the usage described below. * -* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle} +* USAGE: msi2lmp ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle} * -* -- msi2lmp3 is the name of the executable +* -- msi2lmp is the name of the executable * -- ROOTNAME is the base name of the .car and .mdf files * -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print) * From 6815b27cd5436ddc5484229004aeb019e3b0a2e0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Jun 2022 08:52:11 -0400 Subject: [PATCH 145/159] step version strings for the next patch release --- doc/lammps.1 | 4 ++-- src/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index cfeb23aadb..5f1c25867e 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "2 June 2022" "2022-6-2" +.TH LAMMPS "1" "23 June 2022" "2022-6-23" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 2 June 2022 +\- Molecular Dynamics Simulator. Version 23 June 2022 .SH SYNOPSIS .B lmp diff --git a/src/version.h b/src/version.h index 60ed7ad75f..4b95d1c910 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "2 Jun 2022" +#define LAMMPS_VERSION "23 Jun 2022" From 7d49ad5924d3d3121983f2d57b2ac86395f0b96e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Jun 2022 19:30:42 -0400 Subject: [PATCH 146/159] enable remap for restarting by default, add noremap option --- src/read_restart.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index b42dcce1ca..a7fb5a828d 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -61,9 +61,10 @@ void ReadRestart::command(int narg, char **arg) // check for remap option - int remapflag = 0; + int remapflag = 1; if (narg == 2) { - if (strcmp(arg[1],"remap") == 0) remapflag = 1; + if (strcmp(arg[1],"noremap") == 0) remapflag = 0; + else if (strcmp(arg[1],"remap") == 0) remapflag = 1; // for backward compatibility else error->all(FLERR,"Illegal read_restart command"); } @@ -643,8 +644,7 @@ void ReadRestart::header() int dimension = read_int(); domain->dimension = dimension; if (domain->dimension == 2 && domain->zperiodic == 0) - error->all(FLERR, - "Cannot run 2d simulation with non-periodic Z dimension"); + error->all(FLERR, "Cannot run 2d simulation with non-periodic Z dimension"); // read nprocs from restart file, warn if different From b0f4ef8a39f684b5663071ad45c48b789bce723a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Jun 2022 20:19:13 -0400 Subject: [PATCH 147/159] update docs for noremap option to read_restart --- doc/src/read_restart.rst | 67 ++++++++++----------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 34 insertions(+), 34 deletions(-) diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index 4d68167560..b593fd51ae 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -11,7 +11,7 @@ Syntax read_restart file flag * file = name of binary restart file to read in -* flag = remap (optional) +* flag = noremap (optional) Examples """""""" @@ -19,39 +19,36 @@ Examples .. code-block:: LAMMPS read_restart save.10000 - read_restart save.10000 remap + read_restart save.10000 noremap read_restart restart.* read_restart restart.*.mpiio - read_restart poly.*.% remap + read_restart poly.*.% noremap Description """"""""""" Read in a previously saved system configuration from a restart file. This allows continuation of a previous run. Details about what -information is stored (and not stored) in a restart file is given -below. Basically this operation will re-create the simulation box -with all its atoms and their attributes as well as some related global -settings, at the point in time it was written to the restart file by a -previous simulation. The simulation box will be partitioned into a -regular 3d grid of rectangular bricks, one per processor, based on the -number of processors in the current simulation and the settings of the +information is stored (and not stored) in a restart file is given below. +Basically this operation will re-create the simulation box with all its +atoms and their attributes as well as some related global settings, at +the point in time it was written to the restart file by a previous +simulation. The simulation box will be partitioned into a regular 3d +grid of rectangular bricks, one per processor, based on the number of +processors in the current simulation and the settings of the :doc:`processors ` command. The partitioning can later be -changed by the :doc:`balance ` or :doc:`fix balance ` commands. +changed by the :doc:`balance ` or :doc:`fix balance +` commands. .. note:: - Normally, restart files are written by the - :doc:`restart ` or :doc:`write_restart ` commands - so that all atoms in the restart file are inside the simulation box. - If this is not the case, the read_restart command will print an error - that atoms were "lost" when the file is read. This error should be - reported to the LAMMPS developers so the invalid writing of the - restart file can be fixed. If you still wish to use the restart file, - the optional *remap* flag can be appended to the read_restart command. - This should avoid the error, by explicitly remapping each atom back - into the simulation box, updating image flags for the atom - appropriately. + When restart files are read, atoms are explicitly remapped back into + the simulation box and image flags updated accordingly. In most + cases this will not make a difference since writing a restart file + will also trigger a rebuild of the neighbor lists and remapping of + atoms into the simulation box. This extra remap results in some + overhead that can be avoided by appending the optional *noremap* flag + to the read_restart command. Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match @@ -65,7 +62,8 @@ certain settings such as those set by the :doc:`newton ` or these cases. Certain fixes will not restart exactly, though they should provide -statistically similar results. These include :doc:`fix shake ` and :doc:`fix langevin `. +statistically similar results. These include :doc:`fix shake +` and :doc:`fix langevin `. Certain pair styles will not restart exactly, though they should provide statistically similar results. This is because the forces @@ -81,18 +79,19 @@ produced the restart file, it could be a LAMMPS bug, so consider :doc:`reporting it ` if you think the behavior is a bug. Because restart files are binary, they may not be portable to other -machines. In this case, you can use the :doc:`-restart command-line switch ` to convert a restart file to a data file. +machines. In this case, you can use the :doc:`-restart command-line +switch ` to convert a restart file to a data file. -Similar to how restart files are written (see the -:doc:`write_restart ` and :doc:`restart ` -commands), the restart filename can contain two wild-card characters. -If a "\*" appears in the filename, the directory is searched for all -filenames that match the pattern where "\*" is replaced with a timestep -value. The file with the largest timestep value is read in. Thus, -this effectively means, read the latest restart file. It's useful if -you want your script to continue a run from where it left off. See -the :doc:`run ` command and its "upto" option for how to specify -the run command so it does not need to be changed either. +Similar to how restart files are written (see the :doc:`write_restart +` and :doc:`restart ` commands), the restart +filename can contain two wild-card characters. If a "\*" appears in the +filename, the directory is searched for all filenames that match the +pattern where "\*" is replaced with a timestep value. The file with the +largest timestep value is read in. Thus, this effectively means, read +the latest restart file. It's useful if you want your script to +continue a run from where it left off. See the :doc:`run ` command +and its "upto" option for how to specify the run command so it does not +need to be changed either. If a "%" character appears in the restart filename, LAMMPS expects a set of multiple files to exist. The :doc:`restart ` and diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index b42cff262a..cce6e92d05 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2369,6 +2369,7 @@ nopreliminary Nord norder Nordlund +noremap normals normx normy From b0c673d8564629f35c1ed9de081ca1837536c83f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Jun 2022 20:37:20 -0400 Subject: [PATCH 148/159] updates from Karl Hammond to adjust his email and correct an error message --- examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 4 ++-- examples/COUPLE/fortran2/LAMMPS-wrapper.h | 4 ++-- examples/COUPLE/fortran2/LAMMPS.F90 | 2 +- examples/COUPLE/fortran2/README | 5 ++--- examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp | 4 ++-- examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h | 4 ++-- examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp | 4 ++-- examples/COUPLE/fortran_dftb/LAMMPS.F90 | 4 ++-- 8 files changed, 15 insertions(+), 16 deletions(-) diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index 8b6a257755..b5b265b4dd 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Tennessee, Knoxville (USA), 2012 + Contributing author: Karl D. Hammond + University of Missouri (USA), 2012 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h index 68e03ae05a..479af91738 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Tennessee, Knoxville (USA), 2012 + Contributing author: Karl D. Hammond + University of Missouri (USA), 2012 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90 index 8b74a38721..65ea83e245 100644 --- a/examples/COUPLE/fortran2/LAMMPS.F90 +++ b/examples/COUPLE/fortran2/LAMMPS.F90 @@ -1292,7 +1292,7 @@ contains !! Wrapper functions local to this module {{{1 Cname = string2Cstring (name) Ccount = size(data) / natoms if ( Ccount /= 1 .and. Ccount /= 3 ) & - call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires& + call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires& & count to be either 1 or 3') Fdata = data Cdata = C_loc (Fdata(1)) diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README index 1710ca8ba6..0a7b862d86 100644 --- a/examples/COUPLE/fortran2/README +++ b/examples/COUPLE/fortran2/README @@ -11,9 +11,8 @@ This interface was created by Karl Hammond who you can contact with questions: Karl D. Hammond -University of Tennessee, Knoxville -karlh at ugcs.caltech.edu -karlh at utk.edu +University of Missouri +hammondkd at missouri.edu ------------------------------------- diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index 8b6a257755..b5b265b4dd 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Tennessee, Knoxville (USA), 2012 + Contributing author: Karl D. Hammond + University of Missouri (USA), 2012 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h index 7d94362436..553466d138 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Tennessee, Knoxville (USA), 2012 + Contributing author: Karl D. Hammond + University of Missouri (USA), 2012 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp index 5f94363346..605735a2b7 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Tennessee, Knoxville (USA), 2012 + Contributing author: Karl D. Hammond + University of Missouri (USA), 2012 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran_dftb/LAMMPS.F90 b/examples/COUPLE/fortran_dftb/LAMMPS.F90 index 9b18bbfa5f..188fff9d60 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS.F90 +++ b/examples/COUPLE/fortran_dftb/LAMMPS.F90 @@ -12,8 +12,8 @@ !-------------------------------------------------------------------------- !! ------------------------------------------------------------------------ -! Contributing author: Karl D. Hammond -! University of Tennessee, Knoxville (USA), 2012 +! Contributing author: Karl D. Hammond +! University of Missouri (USA), 2012 !-------------------------------------------------------------------------- !! LAMMPS, a Fortran 2003 module containing an interface between Fortran From c0b109f715b08eb05535fcc318a0db19b7b3b06b Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Tue, 21 Jun 2022 20:53:45 -0500 Subject: [PATCH 149/159] Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2 --- examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 2 +- examples/COUPLE/fortran2/LAMMPS-wrapper.h | 2 +- examples/COUPLE/fortran2/LAMMPS.F90 | 4 ++-- examples/COUPLE/fortran2/README | 5 ++--- 4 files changed, 6 insertions(+), 7 deletions(-) diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index 8b6a257755..fb8c67ecc9 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond + Contributing author: Karl D. Hammond University of Tennessee, Knoxville (USA), 2012 ------------------------------------------------------------------------- */ diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h index 68e03ae05a..a1e5fcdd1f 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond + Contributing author: Karl D. Hammond University of Tennessee, Knoxville (USA), 2012 ------------------------------------------------------------------------- */ diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90 index 8b74a38721..251b56f48f 100644 --- a/examples/COUPLE/fortran2/LAMMPS.F90 +++ b/examples/COUPLE/fortran2/LAMMPS.F90 @@ -1292,7 +1292,7 @@ contains !! Wrapper functions local to this module {{{1 Cname = string2Cstring (name) Ccount = size(data) / natoms if ( Ccount /= 1 .and. Ccount /= 3 ) & - call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires& + call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires& & count to be either 1 or 3') Fdata = data Cdata = C_loc (Fdata(1)) @@ -1355,7 +1355,7 @@ contains !! Wrapper functions local to this module {{{1 Cname = string2Cstring (name) Ccount = size(data) / ndata if ( Ccount /= 1 .and. Ccount /= 3 ) & - call lammps_error_all (ptr, FLERR, 'lammps_gather_atoms requires& + call lammps_error_all (ptr, FLERR, 'lammps_scatter_atoms requires& & count to be either 1 or 3') Fdata = data Cdata = C_loc (Fdata(1)) diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README index 1710ca8ba6..0a7b862d86 100644 --- a/examples/COUPLE/fortran2/README +++ b/examples/COUPLE/fortran2/README @@ -11,9 +11,8 @@ This interface was created by Karl Hammond who you can contact with questions: Karl D. Hammond -University of Tennessee, Knoxville -karlh at ugcs.caltech.edu -karlh at utk.edu +University of Missouri +hammondkd at missouri.edu ------------------------------------- From 49331be33e4aeb89b69a2056b26bfdc82ada6e46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 07:05:30 -0400 Subject: [PATCH 150/159] simplify --- examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 1 + examples/COUPLE/fortran2/Makefile | 2 +- examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index b5b265b4dd..1301bfe348 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -23,6 +23,7 @@ #include #include "LAMMPS-wrapper.h" +#define LAMMPS_LIB_MPI 1 #include #include #include diff --git a/examples/COUPLE/fortran2/Makefile b/examples/COUPLE/fortran2/Makefile index fe66914892..f8a2126233 100644 --- a/examples/COUPLE/fortran2/Makefile +++ b/examples/COUPLE/fortran2/Makefile @@ -14,7 +14,7 @@ CXXLIB = -lstdc++ # replace with your C++ runtime libs # Flags for Fortran compiler, C++ compiler, and C preprocessor, respectively FFLAGS = -O2 -fPIC CXXFLAGS = -O2 -fPIC -CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX -DLAMMPS_LIB_MPI +CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX all : liblammps_fortran.a liblammps_fortran.so diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index b5b265b4dd..1301bfe348 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -23,6 +23,7 @@ #include #include "LAMMPS-wrapper.h" +#define LAMMPS_LIB_MPI 1 #include #include #include From 37f056c45590d63005f495c1cdbf0a5d89454ec2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 07:06:00 -0400 Subject: [PATCH 151/159] get array and vector sizes from the avaiable APIs --- examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 177 ++---------------- .../COUPLE/fortran_dftb/LAMMPS-wrapper.cpp | 177 ++---------------- 2 files changed, 36 insertions(+), 318 deletions(-) diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index 1301bfe348..eb6f421606 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str) int lammps_extract_compute_vectorsize (void *ptr, char *id, int style) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int icompute = lmp->modify->find_compute(id); - if ( icompute < 0 ) return 0; - class Compute *compute = lmp->modify->compute[icompute]; - - if ( style == 0 ) - { - if ( !compute->vector_flag ) - return 0; - else - return compute->size_vector; - } - else if ( style == 1 ) - { - return lammps_get_natoms (ptr); - } - else if ( style == 2 ) - { - if ( !compute->local_flag ) - return 0; - else - return compute->size_local_rows; - } - else - return 0; + int *size; + size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR); + if (size) return *size; + return 0; } void lammps_extract_compute_arraysize (void *ptr, char *id, int style, int *nrows, int *ncols) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int icompute = lmp->modify->find_compute(id); - if ( icompute < 0 ) - { - *nrows = 0; - *ncols = 0; - } - class Compute *compute = lmp->modify->compute[icompute]; - - if ( style == 0 ) - { - if ( !compute->array_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = compute->size_array_rows; - *ncols = compute->size_array_cols; - } - } - else if ( style == 1 ) - { - if ( !compute->peratom_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = lammps_get_natoms (ptr); - *ncols = compute->size_peratom_cols; - } - } - else if ( style == 2 ) - { - if ( !compute->local_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = compute->size_local_rows; - *ncols = compute->size_local_cols; - } - } - else - { - *nrows = 0; - *ncols = 0; - } - + int *tmp; + tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS); + if (tmp) *nrows = *tmp; + tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS); + if (tmp) *ncols = *tmp; return; } int lammps_extract_fix_vectorsize (void *ptr, char *id, int style) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int ifix = lmp->modify->find_fix(id); - if ( ifix < 0 ) return 0; - class Fix *fix = lmp->modify->fix[ifix]; - - if ( style == 0 ) - { - if ( !fix->vector_flag ) - return 0; - else - return fix->size_vector; - } - else if ( style == 1 ) - { - return lammps_get_natoms (ptr); - } - else if ( style == 2 ) - { - if ( !fix->local_flag ) - return 0; - else - return fix->size_local_rows; - } - else - return 0; + int *size; + size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0); + if (size) return *size; + return 0; } void lammps_extract_fix_arraysize (void *ptr, char *id, int style, int *nrows, int *ncols) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int ifix = lmp->modify->find_fix(id); - if ( ifix < 0 ) - { - *nrows = 0; - *ncols = 0; - } - class Fix *fix = lmp->modify->fix[ifix]; - - if ( style == 0 ) - { - if ( !fix->array_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = fix->size_array_rows; - *ncols = fix->size_array_cols; - } - } - else if ( style == 1 ) - { - if ( !fix->peratom_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = lammps_get_natoms (ptr); - *ncols = fix->size_peratom_cols; - } - } - else if ( style == 2 ) - { - if ( !fix->local_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = fix->size_local_rows; - *ncols = fix->size_local_cols; - } - } - else - { - *nrows = 0; - *ncols = 0; - } - + int *tmp; + tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0); + if (tmp) *nrows = *tmp; + tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0); + if (tmp) *ncols = *tmp; return; - } /* vim: set ts=3 sts=3 expandtab: */ diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index 1301bfe348..eb6f421606 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str) int lammps_extract_compute_vectorsize (void *ptr, char *id, int style) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int icompute = lmp->modify->find_compute(id); - if ( icompute < 0 ) return 0; - class Compute *compute = lmp->modify->compute[icompute]; - - if ( style == 0 ) - { - if ( !compute->vector_flag ) - return 0; - else - return compute->size_vector; - } - else if ( style == 1 ) - { - return lammps_get_natoms (ptr); - } - else if ( style == 2 ) - { - if ( !compute->local_flag ) - return 0; - else - return compute->size_local_rows; - } - else - return 0; + int *size; + size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR); + if (size) return *size; + return 0; } void lammps_extract_compute_arraysize (void *ptr, char *id, int style, int *nrows, int *ncols) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int icompute = lmp->modify->find_compute(id); - if ( icompute < 0 ) - { - *nrows = 0; - *ncols = 0; - } - class Compute *compute = lmp->modify->compute[icompute]; - - if ( style == 0 ) - { - if ( !compute->array_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = compute->size_array_rows; - *ncols = compute->size_array_cols; - } - } - else if ( style == 1 ) - { - if ( !compute->peratom_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = lammps_get_natoms (ptr); - *ncols = compute->size_peratom_cols; - } - } - else if ( style == 2 ) - { - if ( !compute->local_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = compute->size_local_rows; - *ncols = compute->size_local_cols; - } - } - else - { - *nrows = 0; - *ncols = 0; - } - + int *tmp; + tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS); + if (tmp) *nrows = *tmp; + tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS); + if (tmp) *ncols = *tmp; return; } int lammps_extract_fix_vectorsize (void *ptr, char *id, int style) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int ifix = lmp->modify->find_fix(id); - if ( ifix < 0 ) return 0; - class Fix *fix = lmp->modify->fix[ifix]; - - if ( style == 0 ) - { - if ( !fix->vector_flag ) - return 0; - else - return fix->size_vector; - } - else if ( style == 1 ) - { - return lammps_get_natoms (ptr); - } - else if ( style == 2 ) - { - if ( !fix->local_flag ) - return 0; - else - return fix->size_local_rows; - } - else - return 0; + int *size; + size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0); + if (size) return *size; + return 0; } void lammps_extract_fix_arraysize (void *ptr, char *id, int style, int *nrows, int *ncols) { - class LAMMPS *lmp = (class LAMMPS *) ptr; - int ifix = lmp->modify->find_fix(id); - if ( ifix < 0 ) - { - *nrows = 0; - *ncols = 0; - } - class Fix *fix = lmp->modify->fix[ifix]; - - if ( style == 0 ) - { - if ( !fix->array_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = fix->size_array_rows; - *ncols = fix->size_array_cols; - } - } - else if ( style == 1 ) - { - if ( !fix->peratom_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = lammps_get_natoms (ptr); - *ncols = fix->size_peratom_cols; - } - } - else if ( style == 2 ) - { - if ( !fix->local_flag ) - { - *nrows = 0; - *ncols = 0; - } - else - { - *nrows = fix->size_local_rows; - *ncols = fix->size_local_cols; - } - } - else - { - *nrows = 0; - *ncols = 0; - } - + int *tmp; + tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0); + if (tmp) *nrows = *tmp; + tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0); + if (tmp) *ncols = *tmp; return; - } /* vim: set ts=3 sts=3 expandtab: */ From 2fb36084625933d9544681becc550d52f9402432 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 07:06:16 -0400 Subject: [PATCH 152/159] update/correct contact info --- examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp | 3 +-- examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp index 605735a2b7..44d7b5bca4 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Karl D. Hammond - University of Missouri (USA), 2012 + Contributing author: Nir Goldman, LLNL , 2016 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h index ed79015e78..d3705179ed 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing author: Nir Goldman, ngoldman@llnl.gov, Oct. 19th, 2016 + Contributing author: Nir Goldman, LLNL , 2016 ------------------------------------------------------------------------- */ /* This is set of "wrapper" functions to assist LAMMPS.F90, which itself From 9b8c19c1a5846db7a04c8d70b6e8f74720390da6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 10:24:56 -0400 Subject: [PATCH 153/159] correct docs about how to get synchronized timings --- doc/src/Speed_measure.rst | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/src/Speed_measure.rst b/doc/src/Speed_measure.rst index 1daf49f4c4..888e8d9790 100644 --- a/doc/src/Speed_measure.rst +++ b/doc/src/Speed_measure.rst @@ -42,5 +42,4 @@ inaccurate relative timing data, because processors have to wait when communication occurs for other processors to catch up. Thus the reported times for "Communication" or "Other" may be higher than they really are, due to load-imbalance. If this is an issue, you can -uncomment the MPI_Barrier() lines in src/timer.cpp, and re-compile -LAMMPS, to obtain synchronized timings. +use the :doc:`timer sync ` command to obtain synchronized timings. From c5999df3039a4921f978993c06ed3df09dabf66c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 10:32:03 -0400 Subject: [PATCH 154/159] remove dead code and silence compiler warning about it --- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index f873c70bae..2dde2397db 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -266,7 +266,7 @@ void ComputeStressCartesian::compute_array() Pair *pair = force->pair; double **cutsq = force->pair->cutsq; - double xi1, xi2, xj1, xj2; + double xi1, xi2; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -305,9 +305,6 @@ void ComputeStressCartesian::compute_array() } } } - xj1 = x[j][dir1]; - xj2 = x[j][dir2]; - delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; delz = x[j][2] - ztmp; From 1099199e9303107eee6d2e7649fcaf57165c20f8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Jun 2022 14:22:23 -0400 Subject: [PATCH 155/159] remove any remap related documentation. add paragraph about file compatibility --- doc/src/read_restart.rst | 55 ++++++++++++++++++++-------------------- 1 file changed, 27 insertions(+), 28 deletions(-) diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index b593fd51ae..f3065a2a5c 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -11,7 +11,6 @@ Syntax read_restart file flag * file = name of binary restart file to read in -* flag = noremap (optional) Examples """""""" @@ -19,10 +18,8 @@ Examples .. code-block:: LAMMPS read_restart save.10000 - read_restart save.10000 noremap read_restart restart.* read_restart restart.*.mpiio - read_restart poly.*.% noremap Description """"""""""" @@ -40,20 +37,21 @@ processors in the current simulation and the settings of the changed by the :doc:`balance ` or :doc:`fix balance ` commands. -.. note:: - - When restart files are read, atoms are explicitly remapped back into - the simulation box and image flags updated accordingly. In most - cases this will not make a difference since writing a restart file - will also trigger a rebuild of the neighbor lists and remapping of - atoms into the simulation box. This extra remap results in some - overhead that can be avoided by appending the optional *noremap* flag - to the read_restart command. - Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match those produced by the original run had it continued on. +The binary restart file format was not designed with backward, forward, +or cross-platform compatibility in mind, so the files are only expected +to be read correctly by the same LAMMPS executable on the same platform. +Changes to the architecture, compilation settings, or LAMMPS version can +render a restart file unreadable or it may read the data incorrectly. +If you want a more portable format, you can use the data file format as +created by the :doc:`write_data ` command. Binary restart +files can also be converted into a data file from the command line by +the LAMMPS executable that wrote them using the :ref:`-restart2data +` command line flag. + Several things can prevent exact restarts due to round-off effects, in which case the trajectories in the 2 runs will slowly diverge. These include running on a different number of processors or changing @@ -221,17 +219,17 @@ its calculations in a consistent manner. .. note:: - There are a handful of commands which can be used before or - between runs which may require a system initialization. Examples - include the "balance", "displace_atoms", "delete_atoms", "set" (some - options), and "velocity" (some options) commands. This is because - they can migrate atoms to new processors. Thus they will also discard - unused "state" information from fixes. You will know the discard has + There are a handful of commands which can be used before or between + runs which may require a system initialization. Examples include the + "balance", "displace_atoms", "delete_atoms", "set" (some options), + and "velocity" (some options) commands. This is because they can + migrate atoms to new processors. Thus they will also discard unused + "state" information from fixes. You will know the discard has occurred because a list of discarded fixes will be printed to the screen and log file, as explained above. This means that if you wish to retain that info in a restarted run, you must re-specify the - relevant fixes and computes (which create fixes) before those commands - are used. + relevant fixes and computes (which create fixes) before those + commands are used. Some pair styles, like the :doc:`granular pair styles `, also use a fix to store "state" information that persists from timestep to @@ -244,18 +242,19 @@ LAMMPS allows bond interactions (angle, etc) to be turned off or deleted in various ways, which can affect how their info is stored in a restart file. -If bonds (angles, etc) have been turned off by the :doc:`fix shake ` or :doc:`delete_bonds ` command, -their info will be written to a restart file as if they are turned on. -This means they will need to be turned off again in a new run after -the restart file is read. +If bonds (angles, etc) have been turned off by the :doc:`fix shake +` or :doc:`delete_bonds ` command, their info +will be written to a restart file as if they are turned on. This means +they will need to be turned off again in a new run after the restart +file is read. Bonds that are broken (e.g. by a bond-breaking potential) are written to the restart file as broken bonds with a type of 0. Thus these bonds will still be broken when the restart file is read. -Bonds that have been broken by the :doc:`fix bond/break ` command have disappeared from the -system. No information about these bonds is written to the restart -file. +Bonds that have been broken by the :doc:`fix bond/break +` command have disappeared from the system. No +information about these bonds is written to the restart file. ---------- From 74d1d391b52b90eccfb8b8c010af9e8146556490 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 24 Jun 2022 18:14:07 -0600 Subject: [PATCH 156/159] fix comm issue with fix bitorsion --- src/AMOEBA/fix_amoeba_bitorsion.cpp | 51 +++++++++++++++++++++++++++++ src/AMOEBA/fix_amoeba_bitorsion.h | 4 ++- 2 files changed, 54 insertions(+), 1 deletion(-) diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp index 53f36353f0..85a87b0452 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp @@ -91,6 +91,13 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) : read_grid_data(arg[3]); create_splines(); + // border comm of 1st neighbors in special list + // so chkttor() can use them when central atom = ghost to check chirality + // comm_border = max # of bonds per atom + 1 for count + + comm_border = 7; + atom->add_callback(Atom::BORDER); + // perform initial allocation of atom-based arrays num_bitorsion = nullptr; @@ -1745,6 +1752,50 @@ void FixAmoebaBiTorsion::set_arrays(int i) num_bitorsion[i] = 0; } +/* ---------------------------------------------------------------------- + pack values for border communication at re-neighboring +------------------------------------------------------------------------- */ + +int FixAmoebaBiTorsion::pack_border(int n, int *list, double *buf) +{ + int i, j, k; + + int **nspecial = atom->nspecial; + tagint **special = atom->special; + + int m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = ubuf(nspecial[j][0]).d; + for (k = 0; k < nspecial[j][0]; k++) + buf[m++] = ubuf(special[j][k]).d; + } + + return m; +} + +/* ---------------------------------------------------------------------- + unpack values for border communication at re-neighboring +------------------------------------------------------------------------- */ + +int FixAmoebaBiTorsion::unpack_border(int n, int first, double *buf) +{ + int i, k, last; + + int **nspecial = atom->nspecial; + tagint **special = atom->special; + + int m = 0; + last = first + n; + for (i = first; i < last; i++) { + nspecial[i][0] = (int) ubuf(buf[m++]).i; + for (k = 0; k < nspecial[i][0]; k++) + special[i][k] = (tagint) ubuf(buf[m++]).i; + } + + return m; +} + /* ---------------------------------------------------------------------- pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h index c46f0c45dc..6c5afd5274 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.h +++ b/src/AMOEBA/fix_amoeba_bitorsion.h @@ -59,6 +59,8 @@ class FixAmoebaBiTorsion : public Fix { void grow_arrays(int); void copy_arrays(int, int, int); void set_arrays(int); + int pack_border(int, int *, double *) override; + int unpack_border(int, int, double *) override; int pack_exchange(int, double *); int unpack_exchange(int, double *); @@ -69,7 +71,7 @@ class FixAmoebaBiTorsion : public Fix { int eflag_caller; int ilevel_respa; int disable; - bigint nbitorsions; + bigint nbitorsions; // total count of all bitorsions in system double ebitorsion; double onefifth; From 6549ba16bf49625ffa54d8a1be19077642660052 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 28 Jun 2022 13:35:49 -0600 Subject: [PATCH 157/159] debugging of dipole iterations --- examples/amoeba/in.water_box.amoeba | 4 ++-- examples/amoeba/in.water_box.hippo | 4 ++-- src/AMOEBA/amoeba_induce.cpp | 8 +++++++ src/AMOEBA/pair_amoeba.cpp | 35 ++++++++++++++++++++++++++++- 4 files changed, 46 insertions(+), 5 deletions(-) diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba index 9c46f9d5c8..be21af5f9a 100644 --- a/examples/amoeba/in.water_box.amoeba +++ b/examples/amoeba/in.water_box.amoeba @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo index ec1cc1cc78..03d8118eb4 100644 --- a/examples/amoeba/in.water_box.hippo +++ b/examples/amoeba/in.water_box.hippo @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index 884ba71edf..ec9cd1f1d3 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -25,6 +25,10 @@ #include "memory.h" #include "error.h" +// DEBUG + +#include "update.h" + #include #include @@ -381,6 +385,10 @@ void PairAmoeba::induce() } } + // DEBUG + + printf("CG iteration count = %d\n",iter); + // terminate the calculation if dipoles failed to converge // NOTE: could make this an error diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 1c17e3b2ae..afd134d8e6 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -1756,7 +1756,10 @@ void PairAmoeba::precond_neigh() choose(USOLV); //double off = sqrt(off2); + //if (comm->me == 0) printf("PCN off %g off2 %g\n",off,off2); //off2 = (off + neighbor->skin) * (off + neighbor->skin); + //if (comm->me == 0) + // printf("PCNnew off %g off2 %g skin %g\n",sqrt(off2),off2,neighbor->skin); // atoms and neighbor list @@ -1770,6 +1773,13 @@ void PairAmoeba::precond_neigh() // store all induce neighs of owned atoms within shorter cutoff // scan longer-cutoff neighbor list of I + + // DEBUG + + int *ncount; + memory->create(ncount,atom->nlocal,"amoeba:ncount"); + for (int i = 0; i < atom->nlocal; i++) ncount[i] = 0; + ipage_precond->reset(); for (ii = 0; ii < inum; ii++) { @@ -1793,15 +1803,38 @@ void PairAmoeba::precond_neigh() delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq < off2) neighptr[n++] = jlist[jj]; + if (rsq < off2) { + neighptr[n++] = jlist[jj]; + + // DEBUG + + int jcount = atom->map(atom->tag[j]); + ncount[jcount]++; + } } firstneigh_precond[i] = neighptr; numneigh_precond[i] = n; ipage_precond->vgot(n); + + // DEBUG + + ncount[i] += n; } + + // DEBUG + + if (update->ntimestep == 0) { + for (int i = 1; i <= atom->nlocal; i++) { + int ilocal = atom->map(i); + printf("PRECOND id %d ilocal %d numneigh %d\n",i,ilocal,ncount[ilocal]); + } + } + + memory->destroy(ncount); } + /* ---------------------------------------------------------------------- allocate Vdwl arrays note that n_amclass = # of classes in Tinker PRM file From 025d465ab70050497941265cd3889a55c1d717b2 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 30 Jun 2022 11:44:31 -0600 Subject: [PATCH 158/159] more debugging on dipole induce --- examples/amoeba/in.ubiquitin | 4 ++-- examples/amoeba/in.water_dimer.amoeba | 4 ++-- examples/amoeba/in.water_dimer.hippo | 4 ++-- examples/amoeba/in.water_hexamer.amoeba | 4 ++-- examples/amoeba/in.water_hexamer.hippo | 4 ++-- src/AMOEBA/pair_amoeba.cpp | 15 +++++++++------ 6 files changed, 19 insertions(+), 16 deletions(-) diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin index ccbcdec421..a7f540cc52 100644 --- a/examples/amoeba/in.ubiquitin +++ b/examples/amoeba/in.ubiquitin @@ -52,5 +52,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba index 6e388e9951..47a2edc193 100644 --- a/examples/amoeba/in.water_dimer.amoeba +++ b/examples/amoeba/in.water_dimer.amoeba @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo index 15a7327d5b..21d13512e6 100644 --- a/examples/amoeba/in.water_dimer.hippo +++ b/examples/amoeba/in.water_dimer.hippo @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba index b96ec3974a..24211065c9 100644 --- a/examples/amoeba/in.water_hexamer.amoeba +++ b/examples/amoeba/in.water_hexamer.amoeba @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo index 6e4b40ffa5..c56c938ce8 100644 --- a/examples/amoeba/in.water_hexamer.hippo +++ b/examples/amoeba/in.water_hexamer.hippo @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 10 -run 100 +thermo 1 +run 5 diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index afd134d8e6..f5281e964b 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -1751,15 +1751,18 @@ void PairAmoeba::precond_neigh() int *neighptr; // set cutoffs and taper coeffs - // NOTE: add skin to cutoff, same as for main neighbor list ?? + // add skin to cutoff, same as for main neighbor list + // note that Tinker (and thus LAMMPS) does not apply the + // distance cutoff in the CG iterations in induce.cpp, + // all interactions in this skin-extended neigh list are + // used every step until the neighbor list is rebuilt, + // this means the cut+skin distance is not exactly enforced, + // neighbors outside may contribute, neighbors inside may not choose(USOLV); - //double off = sqrt(off2); - //if (comm->me == 0) printf("PCN off %g off2 %g\n",off,off2); - //off2 = (off + neighbor->skin) * (off + neighbor->skin); - //if (comm->me == 0) - // printf("PCNnew off %g off2 %g skin %g\n",sqrt(off2),off2,neighbor->skin); + double off = sqrt(off2); + off2 = (off + neighbor->skin) * (off + neighbor->skin); // atoms and neighbor list From d385a9be9d7b519d04b58ab7b0c7b8ed272d22d9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 1 Jul 2022 13:13:57 -0600 Subject: [PATCH 159/159] finished debug of induce iterations --- examples/amoeba/in.water_box.amoeba | 4 +-- src/AMOEBA/amoeba_induce.cpp | 8 +---- src/AMOEBA/pair_amoeba.cpp | 49 ++++++----------------------- 3 files changed, 13 insertions(+), 48 deletions(-) diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba index be21af5f9a..9c46f9d5c8 100644 --- a/examples/amoeba/in.water_box.amoeba +++ b/examples/amoeba/in.water_box.amoeba @@ -43,5 +43,5 @@ dump_modify 1 sort id fix 1 all nve -thermo 1 -run 5 +thermo 10 +run 100 diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index ec9cd1f1d3..9398cbf593 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -25,10 +25,6 @@ #include "memory.h" #include "error.h" -// DEBUG - -#include "update.h" - #include #include @@ -385,9 +381,7 @@ void PairAmoeba::induce() } } - // DEBUG - - printf("CG iteration count = %d\n",iter); + // if (comm->me == 0) printf("CG iteration count = %d\n",iter); // terminate the calculation if dipoles failed to converge // NOTE: could make this an error diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index f5281e964b..73a6b52162 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -1750,20 +1750,20 @@ void PairAmoeba::precond_neigh() int *ilist,*jlist,*numneigh,**firstneigh; int *neighptr; - // set cutoffs and taper coeffs - // add skin to cutoff, same as for main neighbor list - // note that Tinker (and thus LAMMPS) does not apply the + // DEBUG + + if (comm->me == 0.0) printf("Reneighbor on step %ld\n",update->ntimestep); + + // NOTE: no skin added to cutoff for this shorter neighbor list + // also note that Tinker (and thus LAMMPS) does not apply the // distance cutoff in the CG iterations in induce.cpp, - // all interactions in this skin-extended neigh list are + // rather all interactions in the precond neigh list are // used every step until the neighbor list is rebuilt, - // this means the cut+skin distance is not exactly enforced, - // neighbors outside may contribute, neighbors inside may not + // this means the cutoff distance is not exactly enforced, + // on a later step atoms outside may contribute, atoms inside may not choose(USOLV); - double off = sqrt(off2); - off2 = (off + neighbor->skin) * (off + neighbor->skin); - // atoms and neighbor list double **x = atom->x; @@ -1776,13 +1776,6 @@ void PairAmoeba::precond_neigh() // store all induce neighs of owned atoms within shorter cutoff // scan longer-cutoff neighbor list of I - - // DEBUG - - int *ncount; - memory->create(ncount,atom->nlocal,"amoeba:ncount"); - for (int i = 0; i < atom->nlocal; i++) ncount[i] = 0; - ipage_precond->reset(); for (ii = 0; ii < inum; ii++) { @@ -1806,35 +1799,13 @@ void PairAmoeba::precond_neigh() delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq < off2) { - neighptr[n++] = jlist[jj]; - - // DEBUG - - int jcount = atom->map(atom->tag[j]); - ncount[jcount]++; - } + if (rsq < off2) neighptr[n++] = jlist[jj]; } firstneigh_precond[i] = neighptr; numneigh_precond[i] = n; ipage_precond->vgot(n); - - // DEBUG - - ncount[i] += n; } - - // DEBUG - - if (update->ntimestep == 0) { - for (int i = 1; i <= atom->nlocal; i++) { - int ilocal = atom->map(i); - printf("PRECOND id %d ilocal %d numneigh %d\n",i,ilocal,ncount[ilocal]); - } - } - - memory->destroy(ncount); }