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print single warning when some rho[i] exceeded rhomax of the current EAM potential

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This commit is contained in:
Axel Kohlmeyer
2024-04-15 02:50:16 -04:00
parent a9b9f7f2c7
commit 3a94e4df2d
6 changed files with 80 additions and 7 deletions
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14
doc/src/pair_eam.rst
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@ -140,6 +140,20 @@ The OpenKIM Project at
provides EAM potentials that can be used directly in LAMMPS with the
:doc:`kim command <kim_commands>` interface.
.. warning::
The EAM potential files tabulate the embedding energy as a function
of the local electron density :math:`\rho`. When atoms get too
close, this electron density may exceed the range for which the
embedding energy was tabulated for. For simplicity and to avoid
errors during equilibration of randomized geometries, LAMMPS will
assume a linearly increasing embedding energy for electron densities
beyond the maximum tabulated value. This usually means that the EAM
model is not a good model for the kind of system under investigation.
LAMMPS will print a single warning when this happens. It may be
harmless at the beginning of an equilibration but would be a big
concern for accuracy if it happens during production runs.
----------
For style *eam*, potential values are read from a file that is in the

18
src/INTEL/pair_eam_intel.cpp
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@ -234,7 +234,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
const int istride = fc.rhor_istride();
const int jstride = fc.rhor_jstride();
const int fstride = fc.frho_stride();
int beyond_rhomax = 0;
{
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime();
@ -453,7 +453,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
if (EFLAG) {
flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
if (rho[i] > frhomax) {
phi += fp_f[i] * (rho[i]-frhomax);
beyond_rhomax = 1;
}
if (!ONETYPE) {
const int ptr_off=itype*ntypes + itype;
oscale = scale_f[ptr_off];
@ -653,6 +656,16 @@ void PairEAMIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
if (EFLAG && (exceeded_rhomax >= 0)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
if (exceeded_rhomax > 0) {
if (comm->me == 0)
error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
"Computed embedding term is unreliable.");
exceeded_rhomax = -1;
}
}
if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
@ -849,4 +862,3 @@ void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
last = first + n;
for (i = first; i < last; i++) fp_f[i] = buf[m++];
}

18
src/MANYBODY/pair_eam.cpp
View File

@ -43,6 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
nmax = 0;
exceeded_rhomax = 0;
rho = nullptr;
fp = nullptr;
numforce = nullptr;
@ -145,6 +146,7 @@ void PairEAM::compute(int eflag, int vflag)
double *coeff;
int *ilist,*jlist,*numneigh,**firstneigh;
int beyond_rhomax = 0;
evdwl = 0.0;
ev_init(eflag,vflag);
@ -237,7 +239,9 @@ void PairEAM::compute(int eflag, int vflag)
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (eflag) {
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
if (rho[i] > rhomax) {
phi += fp[i] * (rho[i]-rhomax);
}
phi *= scale[type[i]][type[i]];
if (eflag_global) eng_vdwl += phi;
if (eflag_atom) eatom[i] += phi;
@ -322,6 +326,16 @@ void PairEAM::compute(int eflag, int vflag)
}
}
if (eflag && (exceeded_rhomax >= 0)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
if (exceeded_rhomax > 0) {
if (comm->me == 0)
error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
"Computed embedding term is unreliable.");
exceeded_rhomax = -1;
}
}
if (vflag_fdotr) virial_fdotr_compute();
}
@ -424,6 +438,8 @@ void PairEAM::init_style()
neighbor->add_request(this);
embedstep = -1;
exceeded_rhomax = 0;
}
/* ----------------------------------------------------------------------

3
src/MANYBODY/pair_eam.h
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@ -63,7 +63,8 @@ class PairEAM : public Pair {
void swap_eam(double *, double **) override;
protected:
int nmax; // allocated size of per-atom arrays
int nmax; // allocated size of per-atom arrays
int exceeded_rhomax; // 0 or 1 when rho[i] exceeded rhomax, -1 when not to check
double cutforcesq;
double **scale;
bigint embedstep; // timestep, the embedding term was computed

17
src/OPENMP/pair_eam_omp.cpp
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@ -17,6 +17,7 @@
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neigh_list.h"
@ -102,6 +103,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
double *coeff;
int *ilist,*jlist,*numneigh,**firstneigh;
int beyond_rhomax = 0;
evdwl = 0.0;
const auto * _noalias const x = (dbl3_t *) atom->x[0];
@ -203,7 +205,10 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
if (EFLAG) {
phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
if (rho[i] > rhomax) {
phi += fp[i] * (rho[i]-rhomax);
beyond_rhomax = 1;
}
e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, scale[type[i]][type[i]]*phi, 0.0, thr);
}
}
@ -298,6 +303,16 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
f[i].y += fytmp;
f[i].z += fztmp;
}
if (EFLAG && (exceeded_rhomax >= 0)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
if (exceeded_rhomax > 0) {
if (comm->me == 0)
error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
"Computed embedding term is unreliable.");
exceeded_rhomax = -1;
}
}
}
/* ---------------------------------------------------------------------- */

17
src/OPT/pair_eam_opt.cpp
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@ -23,6 +23,7 @@
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neigh_list.h"
@ -118,6 +119,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
int ntypes = atom->ntypes;
int ntypes2 = ntypes * ntypes;
int beyond_rhomax = 0;
auto *_noalias fast_alpha =
(fast_alpha_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_alpha_t));
@ -251,7 +253,10 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2];
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);
if (rho[i] > rhomax) {
phi += fp[i] * (rho[i] - rhomax);
beyond_rhomax = 1;
}
phi *= scale[type[i]][type[i]];
if (eflag_global) eng_vdwl += phi;
if (eflag_atom) eatom[i] += phi;
@ -361,5 +366,15 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
free(fast_gamma);
fast_gamma = nullptr;
if (EFLAG && (exceeded_rhomax >= 0)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world);
if (exceeded_rhomax > 0) {
if (comm->me == 0)
error->warning(FLERR, "Local rho[i] exceeded rhomax of EAM potential table. "
"Computed embedding term is unreliable.");
exceeded_rhomax = -1;
}
}
if (vflag_fdotr) virial_fdotr_compute();
}