diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 1fbdbf9ba8..275838385c 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -371,8 +371,14 @@ void PairEAMAlloyGPU::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAM"); + PotentialFileReader reader(PairEAM::lmp, filename, + "EAMAlloy", unit_convert_flag); + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -417,11 +423,19 @@ void PairEAMAlloyGPU::read_file(char *filename) reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); + if (unit_convert) { + for (int j = 1; j < file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } } for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k < file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index a316d08c54..271cb313da 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -371,8 +371,14 @@ void PairEAMFSGPU::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAM"); + PotentialFileReader reader(PairEAM::lmp, filename, "EAMFS", + unit_convert_flag); + // transparently convert units for supported conversions + + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -416,6 +422,10 @@ void PairEAMFSGPU::read_file(char *filename) file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } for (int j = 0; j < file->nelements; j++) { reader.next_dvector(&file->rhor[i][j][1], file->nr); @@ -425,6 +435,10 @@ void PairEAMFSGPU::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 307d7795db..1aac379c35 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -31,7 +31,6 @@ #include "neigh_request.h" #include "gpu_extra.h" #include "suffix.h" -#include "utils.h" #define MAXLINE 1024 @@ -73,7 +72,6 @@ PairEAMGPU::PairEAMGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE) respa_enable = 0; reinitflag = 0; cpu_time = 0.0; - unit_convert_flag = utils::NOCONVERT; suffix_flag |= Suffix::GPU; GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); } diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 19f54796ba..99a0756610 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -28,7 +28,6 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" -#include "utils.h" using namespace LAMMPS_NS; @@ -39,7 +38,6 @@ PairEAMKokkos::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp) { respa_enable = 0; single_enable = 0; - unit_convert_flag = utils::NOCONVERT; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index bd20d20ea7..0133a064f8 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -44,7 +44,6 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp) manybody_flag = 1; embedstep = -1; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); - unit_convert_factor = 1.0; nmax = 0; rho = NULL; @@ -243,7 +242,7 @@ void PairEAM::compute(int eflag, int vflag) if (eflag) { phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax); - phi *= scale[type[i]][type[i]] * unit_convert_factor; + phi *= scale[type[i]][type[i]]; if (eflag_global) eng_vdwl += phi; if (eflag_atom) eatom[i] += phi; } @@ -310,7 +309,7 @@ void PairEAM::compute(int eflag, int vflag) phi = z2*recip; phip = z2p*recip - phi*recip; psip = fp[i]*rhojp + fp[j]*rhoip + phip; - fpair = -scale[itype][jtype]*psip*recip*unit_convert_factor; + fpair = -scale[itype][jtype]*psip*recip; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -321,7 +320,7 @@ void PairEAM::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (eflag) evdwl = scale[itype][jtype]*phi*unit_convert_factor; + if (eflag) evdwl = scale[itype][jtype]*phi; if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); } @@ -472,9 +471,9 @@ void PairEAM::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); @@ -500,6 +499,13 @@ void PairEAM::read_file(char *filename) reader.next_dvector(&file->zr[1], file->nr); reader.next_dvector(&file->rhor[1], file->nr); + if (unit_convert) { + const double sqrt_conv = sqrt(conversion_factor); + for (int i = 1; i <= file->nrho; ++i) + file->frho[i] *= conversion_factor; + for (int j = 1; j <= file->nr; ++j) + file->zr[j] *= sqrt_conv; + } } catch (TokenizerException & e) { error->one(FLERR, e.what()); } @@ -842,9 +848,9 @@ double PairEAM::single(int i, int j, int itype, int jtype, phi += z2*recip; phip = z2p*recip - phi*recip; psip = fp[i]*rhojp + fp[j]*rhoip + phip; - fforce = -psip*recip*scale[i][j]*unit_convert_factor; + fforce = -psip*recip; - return phi*scale[i][j]*unit_convert_factor; + return phi; } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 6a8c9ed507..ed525a471c 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -67,7 +67,6 @@ class PairEAM : public Pair { double cutforcesq; double **scale; bigint embedstep; // timestep, the embedding term was computed - double unit_convert_factor; // multiplier for converting units transparently // per-atom arrays diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 8f44492142..1d6148f8f3 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -123,9 +123,9 @@ void PairEAMAlloy::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -170,11 +170,19 @@ void PairEAMAlloy::read_file(char *filename) reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); + if (unit_convert) { + for (int j = 1; j < file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } } for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k < file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index c8ebea9b61..01c8a3fffe 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -185,7 +185,7 @@ void PairEAMCD::compute(int eflag, int vflag) EAMTableIndex index = rhoToTableIndex(rho[i]); fp[i] = FPrimeOfRho(index, type[i]); if (eflag) { - phi = FofRho(index, type[i]) * unit_convert_factor; + phi = FofRho(index, type[i]); if (eflag_global) eng_vdwl += phi; if (eflag_atom) eatom[i] += phi; } @@ -430,7 +430,7 @@ void PairEAMCD::compute(int eflag, int vflag) // Divide by r_ij and negate to get forces from gradient. - fpair *= -unit_convert_factor/r; + fpair /= -r; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -441,7 +441,7 @@ void PairEAMCD::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (eflag) evdwl = phi*unit_convert_factor; + if (eflag) evdwl = phi; if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); } } diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 4abf820861..654c64bbd5 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -123,9 +123,11 @@ void PairEAMFS::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); + // transparently convert units for supported conversions + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -169,6 +171,10 @@ void PairEAMFS::read_file(char *filename) file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } for (int j = 0; j < file->nelements; j++) { reader.next_dvector(&file->rhor[i][j][1], file->nr); @@ -178,6 +184,10 @@ void PairEAMFS::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index b865190ad1..d690c96497 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -409,7 +409,6 @@ void PairTersoff::read_file(char *file) 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); diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index c42396c6f7..7dff5cff4b 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -243,7 +243,7 @@ void PairEAMOpt::eval() if (EFLAG) { double phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax); - phi *= scale[type[i]][type[i]] * unit_convert_factor; + phi *= scale[type[i]][type[i]]; if (eflag_global) eng_vdwl += phi; if (eflag_atom) eatom[i] += phi; } @@ -322,7 +322,7 @@ void PairEAMOpt::eval() double phi = z2*recip; double phip = z2p*recip - phi*recip; double psip = fp[i]*rhojp + fp[j]*rhoip + phip; - double fpair = -scale_i[jtype]*psip*recip*unit_convert_factor; + double fpair = -scale_i[jtype]*psip*recip; tmpfx += delx*fpair; tmpfy += dely*fpair; @@ -333,7 +333,7 @@ void PairEAMOpt::eval() ff[j].z -= delz*fpair; } - if (EFLAG) evdwl = scale_i[jtype]*phi*unit_convert_factor; + if (EFLAG) evdwl = scale_i[jtype]*phi; if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR, evdwl,0.0,fpair,delx,dely,delz); diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index 0f20b13440..15c6a985ce 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -123,9 +123,9 @@ void PairEAMAlloyIntel::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -170,11 +170,19 @@ void PairEAMAlloyIntel::read_file(char *filename) reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); + if (unit_convert) { + for (int j = 1; j < file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } } for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k < file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index 5cc921e29e..f0306f7426 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -123,9 +123,9 @@ void PairEAMFSIntel::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -169,6 +169,10 @@ void PairEAMFSIntel::read_file(char *filename) file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } for (int j = 0; j < file->nelements; j++) { reader.next_dvector(&file->rhor[i][j][1], file->nr); @@ -178,6 +182,10 @@ void PairEAMFSIntel::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index b1187c4433..994f0d3910 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -435,7 +435,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, const int ptr_off=itype*ntypes + itype; oscale = scale_f[ptr_off]; } - phi *= oscale * unit_convert_factor; + phi *= oscale; tevdwl += phi; if (eatom) f[i].w += phi; } @@ -549,7 +549,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip; if (!ONETYPE) oscale = scale_fi[jtype]; - const flt_t fpair = -oscale*psip*recip*unit_convert_factor; + const flt_t fpair = -oscale*psip*recip; const flt_t fpx = fpair * tdelx[jj]; fxtmp += fpx; @@ -562,7 +562,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, if (NEWTON_PAIR) f[j].z -= fpz; if (EFLAG) { - const flt_t evdwl = oscale*phi*unit_convert_factor; + const flt_t evdwl = oscale*phi; sevdwl += evdwl; if (eatom) { fwtmp += (flt_t)0.5 * evdwl; diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 84f769a9ca..552bab14cd 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -124,9 +124,9 @@ void PairEAMAlloyOMP::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -171,11 +171,19 @@ void PairEAMAlloyOMP::read_file(char *filename) reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); + if (unit_convert) { + for (int j = 1; j < file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } } for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k < file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 96b4f77005..5e9c76fa86 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -124,9 +124,9 @@ void PairEAMFSOMP::read_file(char *filename) // transparently convert units for supported conversions - unit_convert_factor - = utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert()); - + int unit_convert = reader.get_unit_convert(); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, + unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -170,6 +170,10 @@ void PairEAMFSOMP::read_file(char *filename) file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); + if (unit_convert) { + for (int j = 1; j <= file->nrho; ++j) + file->frho[i][j] *= conversion_factor; + } for (int j = 0; j < file->nelements; j++) { reader.next_dvector(&file->rhor[i][j][1], file->nr); @@ -179,6 +183,10 @@ void PairEAMFSOMP::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); + if (unit_convert) { + for (int k = 1; k <= file->nr; ++k) + file->z2r[i][j][k] *= conversion_factor; + } } } } catch (TokenizerException & e) { diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index e5b0d0d7d2..60ae65def5 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -204,8 +204,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr) if (EFLAG) { phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax); - e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, - unit_convert_factor*scale[type[i]][type[i]]*phi, 0.0, thr); + e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, scale[type[i]][type[i]]*phi, 0.0, thr); } } @@ -279,7 +278,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr) phi = z2*recip; phip = z2p*recip - phi*recip; psip = fp[i]*rhojp + fp[j]*rhoip + phip; - fpair = -scale_i[jtype]*psip*recip*unit_convert_factor; + fpair = -scale_i[jtype]*psip*recip; fxtmp += delx*fpair; fytmp += dely*fpair; @@ -290,7 +289,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr) f[j].z -= delz*fpair; } - if (EFLAG) evdwl = scale_i[jtype]*phi*unit_convert_factor; + if (EFLAG) evdwl = scale_i[jtype]*phi; if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, evdwl,0.0,fpair,delx,dely,delz,thr); } diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml index 79f2917091..e61665aaa1 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -1,7 +1,7 @@ --- lammps_version: 15 Jun 2020 date_generated: Thu Jun 25 11:40:47 202 -epsilon: 5e-12 +epsilon: 7.5e-12 prerequisites: ! | pair eam/alloy pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml index 10df8cf3e4..0ba4eb2736 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml @@ -1,6 +1,6 @@ --- lammps_version: 15 Jun 2020 -date_generated: Thu Jun 25 12:21:28 202 +date_generated: Thu Jun 25 15:30:51 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd @@ -17,75 +17,75 @@ natoms: 32 init_vdwl: -1785.33573859861 init_coul: 0 init_stress: ! |2- - 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20 1.2523060387802282e+01 -1.1092095621988207e+01 7.3361549932762884e+00 - 31 -1.9746718194509807e+01 -3.1423401701143170e+01 5.6625794900274066e+01 - 5 -1.7188199887454910e+01 1.3020595354000861e+01 1.1713947051591163e+01 - 28 -8.4196479821809760e+00 5.9390977389997683e+00 2.9015171484291682e+00 - 32 -6.0270099286642754e+01 -3.5352975667083264e+01 -1.5579017839725660e+01 - 1 8.7363936089740726e+00 -4.0061891709817560e-01 -5.2750678284796697e+00 - 14 1.1426402460118702e+01 -9.4966708566730240e+00 3.1977067658210842e+01 - 23 2.8557983431931344e+01 4.2922771735634534e+01 -8.2298364085558333e+00 -run_vdwl: 2931.52455331078 + 8 -5.7350284149741624e+00 -3.5278567560873412e+01 -1.2945450320411185e+01 + 11 -1.8097851375135637e+01 -1.4526564839671716e+01 1.4745586739847019e+00 + 13 1.1989580066351607e+01 1.5624364891748142e+01 -9.7439139691488030e+00 + 18 -9.0623448888489833e+01 -3.6012980670109037e+01 -4.4206358603667979e+01 + 29 3.4315696679075806e+01 8.0626370079554022e+01 -8.5024543289523695e+00 + 4 9.8106599747837144e+00 -2.2423551582732831e+01 -2.2394700365566653e+01 + 9 -9.7103731975151177e+00 -6.9064607099453728e+00 -2.1661283927312738e+00 + 15 -1.7792920650091148e+01 3.5590552950398063e+01 -2.5723318396810825e+01 + 22 -6.5675672460417749e+00 -4.7649450274482049e+01 1.9724013269199872e+00 + 25 5.9273822696594358e+01 3.4630131644829056e+01 -2.9728016814706639e+00 + 3 -2.1730644235860989e+01 2.5556005146056687e+01 -1.3958230488587832e+01 + 10 -6.4920942773028782e+00 -2.5683534959198733e+00 -1.6573064725963313e+01 + 16 5.4866106162193525e+01 -2.6559412741299443e+01 -1.9741676495697597e+01 + 21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124593e+01 + 26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01 + 7 -2.5368323752589127e+01 2.9810504132177154e+01 -1.2638531317689472e+01 + 12 3.6951069676944783e+01 -2.1917541992301505e+01 -1.3427277677714791e+01 + 17 1.0715624362332361e+01 4.5671651640165596e+00 2.1824770610292802e+01 + 30 -1.1158262405262283e+01 1.5645450981201234e+01 -1.6793195768740460e+01 + 2 -2.1575934430928174e+00 -4.8375617933428616e+00 1.1868004064201370e+01 + 19 -5.6881035489195945e+01 -7.2486978424465079e+01 8.5346400279864998e+00 + 24 1.0635249022606776e+02 4.8261805685832684e+01 5.3930408354403887e+01 + 27 4.5450128358507476e+00 8.5625984164024569e+00 1.8060331715170475e+00 + 6 -1.2960045695799433e+01 1.4917602053253173e+01 -1.1634623653327418e+01 + 20 1.2523060387800900e+01 -1.1092095621986928e+01 7.3361549932744214e+00 + 31 -1.9746718194509153e+01 -3.1423401701143103e+01 5.6625794900273178e+01 + 5 -1.7188199887458431e+01 1.3020595354001873e+01 1.1713947051593561e+01 + 28 -8.4196479821767927e+00 5.9390977389974946e+00 2.9015171484281339e+00 + 32 -6.0270099286644097e+01 -3.5352975667087023e+01 -1.5579017839726889e+01 + 1 8.7363936089779717e+00 -4.0061891709735753e-01 -5.2750678284773072e+00 + 14 1.1426402460118315e+01 -9.4966708566757614e+00 3.1977067658213787e+01 + 23 2.8557983431932612e+01 4.2922771735639678e+01 -8.2298364085589899e+00 +run_vdwl: 50833.2095623296 run_coul: 0 run_stress: ! |2- - 9.6470753360704439e+03 6.5655870202735778e+03 5.9189398052270180e+03 -1.6497484634929842e+03 -2.2009650113659050e+03 3.4511527287383035e+02 + 1.1422757276809528e+06 6.4698538309370587e+05 4.1051148563743639e+05 9.5363304679864508e+04 -1.8362039585635712e+05 -1.1661012466179539e+05 run_forces: ! |2 - 8 9.3219728704606496e+02 1.1754507777665833e+03 5.4842925965041331e+01 - 11 -8.7536724592016128e+01 6.3538302245818016e+01 -1.2855191800452761e+01 - 13 -8.9465463856762298e+01 1.6068996122273487e+02 -1.5179241087127008e+02 - 18 1.1324869619498050e+02 2.2922730461361110e+02 -5.8958250201758540e+02 - 29 -6.2287735312568373e+02 -9.2410100867253433e+01 6.4962518201969613e+02 - 4 -1.2292654776890547e+01 -1.9801605231904237e+01 6.8703838211237898e+00 - 9 2.2560510072525094e+03 -3.3819889216677202e+03 -6.0036856190769322e+02 - 15 -2.9980021108770069e+02 -9.6067965595592614e+02 -1.0297066649400588e+03 - 22 8.5296077775941122e+00 -7.9329724718513184e-01 3.7858356998163472e+01 - 25 2.0635194114489099e+02 -3.9244607238174910e+02 -7.9082776538637816e+01 - 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