moebiusband/MD-Bench
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Fix errors introduced by last changes

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-26 01:19:11 +02:00
parent 2dac10469c
commit 40ddc9ad50
7 changed files with 66 additions and 66 deletions
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38
src/force_eam.c
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@@ -21,6 +21,7 @@
* =======================================================================================
*/
#include <likwid-marker.h>
#include <math.h>
#include <allocate.h>
#include <timing.h>
@@ -29,18 +30,21 @@
#include <atom.h>
#include <stats.h>
#include <eam.h>
#include <util.h>
double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep) {
if(atom->nmax > eam->nmax) {
eam->nmax = atom->nmax;
if(eam->nmax < atom->Nmax) {
eam->nmax = atom->Nmax;
if(eam->fp != NULL) { free(eam->fp); }
eam->fp = (MD_FLOAT *) allocate(ALIGNMENT, atom->nmax * sizeof(MD_FLOAT));
eam->fp = (MD_FLOAT *) allocate(ALIGNMENT, atom->Nmax * sizeof(MD_FLOAT));
}
int Nlocal = atom->Nlocal;
int* neighs;
MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz; MD_FLOAT* fp = eam->fp;
MD_FLOAT* rhor_spline = eam->rhor_spline; MD_FLOAT* fhro_spline = eam->fhro_spline; MD_FLOAT* z2r_spline = eam->z2r_spline;
MD_FLOAT* rhor_spline = eam->rhor_spline; MD_FLOAT* frho_spline = eam->frho_spline; MD_FLOAT* z2r_spline = eam->z2r_spline;
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");
@@ -67,7 +71,7 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
if(rsq < cutforcesq) {
MD_FLOAT p = sqrt(rsq) * rdr + 1.0;
int m = static_cast<int>(p);
int m = (int)(p);
m = m < nr - 1 ? m : nr - 1;
p -= m;
p = p < 1.0 ? p : 1.0;
@@ -81,7 +85,7 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
const int type_ii = type_i * type_i;
MD_FLOAT p = 1.0 * rhoi * rdrho + 1.0;
int m = static_cast<int>(p);
int m = (int)(p);
m = MAX(1, MIN(m, nrho - 1));
p -= m;
p = MIN(p, 1.0);
@@ -116,9 +120,9 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
if(rsq < cutforcesq) {
MMD_float r = sqrt(rsq);
MMD_float p = r * rdr + 1.0;
int m = static_cast<int>(p);
MD_FLOAT r = sqrt(rsq);
MD_FLOAT p = r * rdr + 1.0;
int m = (int)(p);
m = m < nr - 1 ? m : nr - 1;
p -= m;
p = p < 1.0 ? p : 1.0;
@@ -134,24 +138,24 @@ 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
MMD_float rhoip = (rhor_spline[type_ij * nr_tot + m * 7 + 0] * p +
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];
MMD_float z2p = (z2r_spline[type_ij * nr_tot + m * 7 + 0] * p +
MD_FLOAT z2p = (z2r_spline[type_ij * nr_tot + m * 7 + 0] * p +
z2r_spline[type_ij * nr_tot + m * 7 + 1]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 2];
MMD_float z2 = ((z2r_spline[type_ij * nr_tot + m * 7 + 3] * p +
MD_FLOAT z2 = ((z2r_spline[type_ij * nr_tot + m * 7 + 3] * p +
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];
MMD_float recip = 1.0 / r;
MMD_float phi = z2 * recip;
MMD_float phip = z2p * recip - phi * recip;
MMD_float psip = fp[i] * rhoip + fp[j] * rhoip + phip;
MMD_float fpair = -psip * recip;
MD_FLOAT recip = 1.0 / r;
MD_FLOAT phi = z2 * recip;
MD_FLOAT phip = z2p * recip - phi * recip;
MD_FLOAT psip = fp[i] * rhoip + fp[j] * rhoip + phip;
MD_FLOAT fpair = -psip * recip;
fix += delx * fpair;
fiy += dely * fpair;