moebiusband/MD-Bench
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Fix more bugs. Enable optimization for CLANG.

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This commit is contained in:
Jan Eitzinger 2020-08-19 10:00:19 +02:00
parent dcee5f97f2
commit b1f2e23696
2 changed files with 13 additions and 12 deletions
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2
include_CLANG.mk
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@ -7,7 +7,7 @@ ANSI_CFLAGS += -std=c99
ANSI_CFLAGS += -pedantic ANSI_CFLAGS += -pedantic
ANSI_CFLAGS += -Wextra ANSI_CFLAGS += -Wextra
CFLAGS = -O3 $(ANSI_CFLAGS) #-g CFLAGS = -Ofast $(ANSI_CFLAGS) #-g
ASFLAGS = -masm=intel ASFLAGS = -masm=intel
CXXFLAGS = $(CFLAGS) CXXFLAGS = $(CFLAGS)
FCFLAGS = FCFLAGS =

23
src/main.c
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@ -68,10 +68,6 @@ void init(Parameter *param)
param->mass = 1.0; param->mass = 1.0;
param->dtforce = 0.5 * param->dt; param->dtforce = 0.5 * param->dt;
param->every = 20; param->every = 20;
double lattice = pow((4.0 / param->rho), (1.0 / 3.0));
param->xprd = param->nx * lattice;
param->yprd = param->ny * lattice;
param->zprd = param->nz * lattice;
} }
double setup( double setup(
@ -80,6 +76,10 @@ double setup(
Neighbor *neighbor) Neighbor *neighbor)
{ {
double S, E; double S, E;
double lattice = pow((4.0 / param->rho), (1.0 / 3.0));
param->xprd = param->nx * lattice;
param->yprd = param->ny * lattice;
param->zprd = param->nz * lattice;
S = getTimeStamp(); S = getTimeStamp();
initAtom(atom); initAtom(atom);
@ -145,7 +145,7 @@ void finalIntegrate(Parameter *param, Atom *atom)
double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor) double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
{ {
int Nlocal = atom->Natoms; int Nlocal = atom->Nlocal;
int* neighs; int* neighs;
double cutforcesq = param->cutforce * param->cutforce; double cutforcesq = param->cutforce * param->cutforce;
double sigma6 = param->sigma6; double sigma6 = param->sigma6;
@ -204,11 +204,11 @@ void printAtomState(Atom *atom)
printf("Atom counts: Natoms=%d Nlocal=%d Nghost=%d Nmax=%d\n", printf("Atom counts: Natoms=%d Nlocal=%d Nghost=%d Nmax=%d\n",
atom->Natoms, atom->Nlocal, atom->Nghost, atom->Nmax); atom->Natoms, atom->Nlocal, atom->Nghost, atom->Nmax);
int nall = atom->Nlocal + atom->Nghost; /* int nall = atom->Nlocal + atom->Nghost; */
for (int i=0; i<nall; i++) { /* for (int i=0; i<nall; i++) { */
printf("%d %f %f %f\n", i, atom->x[i], atom->y[i], atom->z[i]); /* printf("%d %f %f %f\n", i, atom->x[i], atom->y[i], atom->z[i]); */
} /* } */
} }
int main (int argc, char** argv) int main (int argc, char** argv)
@ -283,11 +283,12 @@ int main (int argc, char** argv)
computeThermo(-1, &param, &atom); computeThermo(-1, &param, &atom);
printf(HLINE); printf(HLINE);
printf("System: %d atoms, Steps: %d\n", atom.Natoms, param.ntimes); printf("System: %d atoms %d ghost atoms, Steps: %d\n", atom.Natoms, atom.Nghost, param.ntimes);
printf("TOTAL %.2fs FORCE %.2fs NEIGH %.2fs REST %.2fs\n", printf("TOTAL %.2fs FORCE %.2fs NEIGH %.2fs REST %.2fs\n",
timer[TOTAL], timer[FORCE], timer[NEIGH], timer[TOTAL]-timer[FORCE]-timer[NEIGH]); timer[TOTAL], timer[FORCE], timer[NEIGH], timer[TOTAL]-timer[FORCE]-timer[NEIGH]);
printf(HLINE); printf(HLINE);
printf("Performance: %.2f million atom updates per second\n", 1e-6 * (double) (atom.Natoms * param.ntimes) / timer[TOTAL]); printf("Performance: %.2f million atom updates per second\n",
1e-6 * (double) atom.Natoms * param.ntimes / timer[TOTAL]);
return EXIT_SUCCESS; return EXIT_SUCCESS;
} }