moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Add first working version of EAM

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-26 13:55:14 +02:00
parent 7db14b2ffe
commit 70cc6aeb19
5 changed files with 22 additions and 28 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/force_eam.c
View File

@@ -41,10 +41,10 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
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* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz; int ntypes = atom->ntypes; MD_FLOAT* fp = eam->fp;
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; int ntypes = eam->ntypes;
int nrho = eam->nrho; int nrho_tot = eam->nrho_tot;
double S = getTimeStamp();
LIKWID_MARKER_START("force_eam_fp");
@@ -67,7 +67,7 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
const int type_j = atom->type[j];
const int type_ij = type_i * ntypes + type_j;
const MD_FLOAT cutforcesq = eam->cutforcesq[type_ij];
const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
if(rsq < cutforcesq) {
MD_FLOAT p = sqrt(rsq) * rdr + 1.0;
@@ -115,7 +115,7 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
const int type_j = atom->type[j];
const int type_ij = type_i * ntypes + type_j;
const MD_FLOAT cutforcesq = eam->cutforcesq[type_ij];
const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
if(rsq < cutforcesq) {
MD_FLOAT r = sqrt(rsq);