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

Start to introduce halfneigh version

Browse Source
This commit is contained in:
Jan Eitzinger
2022-03-10 16:30:37 +01:00
parent ca7775a62a
commit 6203cb12b6
4 changed files with 96 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
lammps/main.c
View File

@@ -45,7 +45,8 @@
#define HLINE "----------------------------------------------------------------------------\n"
extern double computeForceLJ(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJFullNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*);
void init(Parameter *param)
@@ -70,6 +71,7 @@ void init(Parameter *param)
param->dtforce = 0.5 * param->dt;
param->every = 20;
param->proc_freq = 2.4;
param->halfneigh = 0;
}
double setup(
@@ -258,7 +260,11 @@ int main(int argc, char** argv)
if(param.force_field == FF_EAM) {
timer[FORCE] = computeForceEam(&eam, &param, &atom, &neighbor, &stats);
} else {
timer[FORCE] = computeForceLJ(&param, &atom, &neighbor, &stats);
if( param.halfneigh ) {
timer[FORCE] = computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats);
} else {
timer[FORCE] = computeForceLJFullNeigh(&param, &atom, &neighbor, &stats);
}
}
timer[NEIGH] = 0.0;
@@ -284,7 +290,11 @@ int main(int argc, char** argv)
if(param.force_field == FF_EAM) {
timer[FORCE] += computeForceEam(&eam, &param, &atom, &neighbor, &stats);
} else {
timer[FORCE] += computeForceLJ(&param, &atom, &neighbor, &stats);
if( param.halfneigh ) {
timer[FORCE] = computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats);
} else {
timer[FORCE] = computeForceLJFullNeigh(&param, &atom, &neighbor, &stats);
}
}
finalIntegrate(&param, &atom);