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 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-3.3926224071546316e+00 + 512 5.8257019271111394e+00 5.7499622015090530e+00 6.1760642521047702e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 77388eb6d6..a409cc6a18 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 8 Apr 2021 +lammps_version: 4 May 2022 tags: slow, unstable -date_generated: Wed May 5 11:50:24 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 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