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Add EAM without explicit types and update fp for PBC atoms

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-11-03 00:57:24 +01:00
parent 0f1e824507
commit ec556eb117
8 changed files with 120 additions and 70 deletions
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50
src/force_eam.c
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@@ -32,7 +32,7 @@
#include <eam.h>
#include <util.h>
double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep) {
double computeForceEam(Eam* eam, Parameter* param, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep) {
if(eam->nmax < atom->Nmax) {
eam->nmax = atom->Nmax;
if(eam->fp != NULL) { free(eam->fp); }
@@ -46,8 +46,8 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
int rdr = eam->rdr; int nr = eam->nr; int nr_tot = eam->nr_tot; int rdrho = eam->rdrho;
int nrho = eam->nrho; int nrho_tot = eam->nrho_tot;
double S = getTimeStamp();
LIKWID_MARKER_START("force_eam_fp");
LIKWID_MARKER_START("force_eam_fp");
#pragma omp parallel for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
@@ -56,8 +56,9 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT ytmp = atom_y(i);
MD_FLOAT ztmp = atom_z(i);
MD_FLOAT rhoi = 0;
#ifdef EXPLICIT_TYPES
const int type_i = atom->type[i];
#endif
#pragma ivdep
for(int k = 0; k < numneighs; k++) {
int j = neighs[k];
@@ -65,36 +66,58 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT dely = ytmp - atom_y(j);
MD_FLOAT delz = ztmp - atom_z(j);
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
#ifdef EXPLICIT_TYPES
const int type_j = atom->type[j];
const int type_ij = type_i * ntypes + type_j;
const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
#else
const MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
#endif
if(rsq < cutforcesq) {
MD_FLOAT p = sqrt(rsq) * rdr + 1.0;
int m = (int)(p);
m = m < nr - 1 ? m : nr - 1;
p -= m;
p = p < 1.0 ? p : 1.0;
#ifdef EXPLICIT_TYPES
rhoi += ((rhor_spline[type_ij * nr_tot + m * 7 + 3] * p +
rhor_spline[type_ij * nr_tot + m * 7 + 4]) * p +
rhor_spline[type_ij * nr_tot + m * 7 + 5]) * p +
rhor_spline[type_ij * nr_tot + m * 7 + 6];
#else
rhoi += ((rhor_spline[m * 7 + 3] * p +
rhor_spline[m * 7 + 4]) * p +
rhor_spline[m * 7 + 5]) * p +
rhor_spline[m * 7 + 6];
#endif
}
}
#ifdef EXPLICIT_TYPES
const int type_ii = type_i * type_i;
#endif
MD_FLOAT p = 1.0 * rhoi * rdrho + 1.0;
int m = (int)(p);
m = MAX(1, MIN(m, nrho - 1));
p -= m;
p = MIN(p, 1.0);
#ifdef EXPLICIT_TYPES
fp[i] = (frho_spline[type_ii * nrho_tot + m * 7 + 0] * p +
frho_spline[type_ii * nrho_tot + m * 7 + 1]) * p +
frho_spline[type_ii * nrho_tot + m * 7 + 2];
#else
fp[i] = (frho_spline[m * 7 + 0] * p + frho_spline[m * 7 + 1]) * p + frho_spline[m * 7 + 2];
#endif
}
LIKWID_MARKER_STOP("force_eam_fp");
LIKWID_MARKER_START("force_eam");
LIKWID_MARKER_STOP("force_eam_fp");
// We still need to update fp for PBC atoms
for(int i = 0; i < atom->Nghost; i++) {
fp[Nlocal + i] = fp[atom->border_map[i]];
}
LIKWID_MARKER_START("force_eam");
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -104,7 +127,9 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT fix = 0;
MD_FLOAT fiy = 0;
MD_FLOAT fiz = 0;
#ifdef EXPLICIT_TYPES
const int type_i = atom->type[i];
#endif
#pragma ivdep
for(int k = 0; k < numneighs; k++) {
@@ -113,9 +138,13 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT dely = ytmp - atom_y(j);
MD_FLOAT delz = ztmp - atom_z(j);
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
#ifdef EXPLICIT_TYPES
const int type_j = atom->type[j];
const int type_ij = type_i * ntypes + type_j;
const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
#else
const MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
#endif
if(rsq < cutforcesq) {
MD_FLOAT r = sqrt(rsq);
@@ -136,6 +165,7 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
#ifdef EXPLICIT_TYPES
MD_FLOAT rhoip = (rhor_spline[type_ij * nr_tot + m * 7 + 0] * p +
rhor_spline[type_ij * nr_tot + m * 7 + 1]) * p +
rhor_spline[type_ij * nr_tot + m * 7 + 2];
@@ -148,6 +178,14 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
z2r_spline[type_ij * nr_tot + m * 7 + 4]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 5]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 6];
#else
MD_FLOAT rhoip = (rhor_spline[m * 7 + 0] * p + rhor_spline[m * 7 + 1]) * p + rhor_spline[m * 7 + 2];
MD_FLOAT z2p = (z2r_spline[m * 7 + 0] * p + z2r_spline[m * 7 + 1]) * p + z2r_spline[m * 7 + 2];
MD_FLOAT z2 = ((z2r_spline[m * 7 + 3] * p +
z2r_spline[m * 7 + 4]) * p +
z2r_spline[m * 7 + 5]) * p +
z2r_spline[m * 7 + 6];
#endif
MD_FLOAT recip = 1.0 / r;
MD_FLOAT phi = z2 * recip;