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pair style rann does not support per-atom stress or pair_modify nofdotr

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 20:03:52 -04:00
parent d774cd5ddc
commit 6134164ad3
4 changed files with 62 additions and 59 deletions
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2
doc/src/pair_rann.rst
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@ -382,6 +382,8 @@ Pair style *rann* is part of the ML-RANN package. It is only enabled if LAMMPS
package. Additionally, if any spin fingerprint styles are used LAMMPS must be built with the SPIN package. Additionally, if any spin fingerprint styles are used LAMMPS must be built with the SPIN
package as well. package as well.
Pair style *rann* does not support computing per-atom stress or using :doc:`pair_modify nofdotr <pair_modify>`.
Defaults Defaults
"""""""""""" """"""""""""

48
src/ML-RANN/pair_rann.cpp
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@ -701,15 +701,22 @@ bool PairRANN::check_potential() {
void PairRANN::compute(int eflag, int vflag) void PairRANN::compute(int eflag, int vflag)
{ {
//perform force/energy computation_ //perform force/energy computation_
if (dospin) { if (dospin) {
if (strcmp(update->unit_style,"metal") != 0) if (strcmp(update->unit_style,"metal") != 0)
error->one(FLERR,"Spin pair styles require metal units"); error->one(FLERR,"Spin pair styles require metal units");
if (!atom->sp_flag) if (!atom->sp_flag)
error->one(FLERR,"Spin pair styles requires atom/spin style"); error->one(FLERR,"Spin pair styles requires atom/spin style");
} }
if (eflag || vflag) ev_setup(eflag,vflag); ev_init(eflag,vflag);
else evflag = vflag_fdotr = vflag_atom = 0;
// only global virial via fdotr is supported by this pair style
if (vflag_atom)
error->all(FLERR,"Pair style rann does not support computing per-atom stress");
if (vflag && !vflag_fdotr)
error->all(FLERR,"Pair style rann does not support 'pair_modify nofdotr'");
int ii,i,j; int ii,i,j;
int nn = 0; int nn = 0;
sims = new Simulation[1]; sims = new Simulation[1];
@ -724,13 +731,11 @@ void PairRANN::compute(int eflag, int vflag)
sims->s = atom->sp; sims->s = atom->sp;
} }
int itype,f,jnum,len; int itype,f,jnum,len;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
if (eflag_global) {eng_vdwl=0;eng_coul=0;} if (eflag_global) {eng_vdwl=0;eng_coul=0;}
double energy=0; double energy=0;
double **force = atom->f; double **force = atom->f;
double **fm = atom->fm; double **fm = atom->fm;
double **virial = vatom;
//loop over atoms //loop over atoms
for (ii=0;ii<sims->inum;ii++) { for (ii=0;ii<sims->inum;ii++) {
i = sims->ilist[ii]; i = sims->ilist[ii];
@ -800,12 +805,8 @@ void PairRANN::compute(int eflag, int vflag)
sx[j]=sy[j]=sz[j]=0; sx[j]=sy[j]=sz[j]=0;
} }
} }
if (doscreen) { if (doscreen) screening(ii,0,jnum-1);
screen(ii,0,jnum-1); if (allscreen) screen_neighbor_list(&jnum);
}
if (allscreen) {
screen_neighbor_list(&jnum);
}
//do fingerprints for atom type //do fingerprints for atom type
len = fingerprintperelement[itype]; len = fingerprintperelement[itype];
for (j=0;j<len;j++) { for (j=0;j<len;j++) {
@ -825,10 +826,9 @@ void PairRANN::compute(int eflag, int vflag)
} }
//run fingerprints through network //run fingerprints through network
if (dospin) { if (dospin) {
propagateforwardspin(&energy,force,fm,virial,ii,jnum); propagateforwardspin(&energy,force,fm,ii,jnum);
} } else {
else { propagateforward(&energy,force,ii,jnum);
propagateforward(&energy,force,virial,ii,jnum);
} }
} }
if (vflag_fdotr) virial_fdotr_compute(); if (vflag_fdotr) virial_fdotr_compute();
@ -905,7 +905,7 @@ void PairRANN::screen_neighbor_list(int *jnum) {
} }
void PairRANN::screen(int ii,int sid,int jnum) void PairRANN::screening(int ii,int sid,int jnum)
{ {
//see Baskes, Materials Chemistry and Physics 50 (1997) 152-1.58 //see Baskes, Materials Chemistry and Physics 50 (1997) 152-1.58
int i,jj,kk,itype,jtype,ktype; int i,jj,kk,itype,jtype,ktype;
@ -999,7 +999,7 @@ void PairRANN::screen(int ii,int sid,int jnum)
//Called by getproperties. Propagate features and dfeatures through network. Updates force and energy //Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
void PairRANN::propagateforward(double * energy,double **force,double ** /*virial*/, int ii,int jnum) { void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
int i,j,k,jj,j1,itype,i1; int i,j,k,jj,j1,itype,i1;
int *ilist; int *ilist;
ilist = listfull->ilist; ilist = listfull->ilist;
@ -1026,8 +1026,8 @@ void PairRANN::propagateforward(double * energy,double **force,double ** /*viria
sum[j] = activation[itype][i]->activation_function(sum[j]); sum[j] = activation[itype][i]->activation_function(sum[j]);
if (i==L-1) { if (i==L-1) {
energy[j] = sum[j]; energy[j] = sum[j];
if (eflag_atom)eatom[i1]=sum[j]; if (eflag_atom) eatom[i1]=sum[j];
if (eflag_global) {eng_vdwl +=sum[j];} if (eflag_global) eng_vdwl +=sum[j];
} }
//force propagation //force propagation
for (jj=0;jj<jnum;jj++) { for (jj=0;jj<jnum;jj++) {
@ -1076,7 +1076,7 @@ void PairRANN::propagateforward(double * energy,double **force,double ** /*viria
} }
//Called by getproperties. Propagate features and dfeatures through network. Updates force and energy //Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,double ** /*virial*/, int ii,int jnum) { void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,int ii,int jnum) {
int i,j,k,jj,j1,itype,i1; int i,j,k,jj,j1,itype,i1;
int *ilist; int *ilist;
ilist = listfull->ilist; ilist = listfull->ilist;
@ -1103,8 +1103,8 @@ void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,d
sum[j] = activation[itype][i]->activation_function(sum[j]); sum[j] = activation[itype][i]->activation_function(sum[j]);
if (i==L-1) { if (i==L-1) {
energy[j] = sum[j]; energy[j] = sum[j];
if (eflag_atom)eatom[i1]=sum[j]; if (eflag_atom) eatom[i1]=sum[j];
if (eflag_global) {eng_vdwl +=sum[j];} if (eflag_global) eng_vdwl +=sum[j];
} }
//force propagation //force propagation
for (jj=0;jj<jnum;jj++) { for (jj=0;jj<jnum;jj++) {
@ -1173,13 +1173,11 @@ void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,d
} }
} }
void PairRANN::init_list(int /*which*/, NeighList *ptr) void PairRANN::init_list(int /*which*/, NeighList *ptr)
{ {
listfull = ptr; listfull = ptr;
} }
void PairRANN::init_style() void PairRANN::init_style()
{ {
int irequest_full = neighbor->request(this,instance_me); int irequest_full = neighbor->request(this,instance_me);

6
src/ML-RANN/pair_rann.h
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@ -149,9 +149,9 @@ namespace LAMMPS_NS {
void read_screening(std::vector<std::string>,std::vector<std::string>,char*,int); void read_screening(std::vector<std::string>,std::vector<std::string>,char*,int);
void read_mass(const std::vector<std::string> &, const std::vector<std::string> &,const char*,int); void read_mass(const std::vector<std::string> &, const std::vector<std::string> &,const char*,int);
bool check_potential();//after finishing reading potential file bool check_potential();//after finishing reading potential file
void propagateforward(double *,double **,double **,int,int);//called by compute to get force and energy void propagateforward(double *,double **,int,int);//called by compute to get force and energy
void propagateforwardspin(double *,double **,double **,double**,int,int);//called by compute to get force and energy void propagateforwardspin(double *,double **,double**,int,int);//called by compute to get force and energy
void screen(int,int,int); void screening(int,int,int);
void cull_neighbor_list(int *,int,int); void cull_neighbor_list(int *,int,int);
void screen_neighbor_list(int *); void screen_neighbor_list(int *);
}; };

65
unittest/force-styles/test_pair_style.cpp
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@ -523,36 +523,39 @@ TEST(PairStyle, plain)
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); // pair style rann does not support pair_modify nofdotr
restart_lammps(lmp, test_config, true); if (test_config.pair_style != "rann") {
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f; f = lmp->atom->f;
tag = lmp->atom->tag; tag = lmp->atom->tag;
stats.reset(); stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size()); ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) { for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
} }
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
data_lammps(lmp, test_config); data_lammps(lmp, test_config);
@ -1091,9 +1094,9 @@ TEST(PairStyle, intel)
// pair styles sw and tersoff and airebo INTEL package variants require newton on, // pair styles sw and tersoff and airebo INTEL package variants require newton on,
// but that also requires fdotr for /intel // but that also requires fdotr for /intel
if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff") if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff") &&
&& (test_config.pair_style != "rebo") && (test_config.pair_style != "airebo") (test_config.pair_style != "rebo") && (test_config.pair_style != "airebo") &&
&& (test_config.pair_style != "airebo/morse")) { (test_config.pair_style != "airebo/morse")) {
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true); restart_lammps(lmp, test_config, true, true);