moebiusband/MD-Bench
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Fix stubbed versions and debug messages

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2023-03-30 03:49:57 +02:00
parent 43259eb3cf
commit 039de0be99
3 changed files with 17 additions and 28 deletions
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2
Makefile
View File

@ -152,7 +152,7 @@ $(BUILD_DIR)/%.o: %.s
clean: clean:
$(info ===> CLEAN) $(info ===> CLEAN)
@rm -rf $(BUILD_DIR) @rm -rf $(BUILD_DIR)
@rm -rf MDBench-$(IDENTIFIER) @rm -rf $(TARGET)*
@rm -f tags @rm -f tags
cleanall: cleanall:

23
gromacs/main-stub.c
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@ -60,18 +60,13 @@ void init(Parameter *param) {
param->eam_file = NULL; param->eam_file = NULL;
} }
// Show debug messages
#define DEBUG(msg) printf(msg)
// Do not show debug messages
//#define DEBUG(msg)
void createNeighbors(Atom *atom, Neighbor *neighbor, int pattern, int nneighs, int nreps, int masked) { void createNeighbors(Atom *atom, Neighbor *neighbor, int pattern, int nneighs, int nreps, int masked) {
const int maxneighs = nneighs * nreps; const int maxneighs = nneighs * nreps;
const int jfac = MAX(1, CLUSTER_N / CLUSTER_M); const int jfac = MAX(1, CLUSTER_N / CLUSTER_M);
const int ncj = atom->Nclusters_local / jfac; const int ncj = atom->Nclusters_local / jfac;
const unsigned int imask = NBNXN_INTERACTION_MASK_ALL; const unsigned int imask = NBNXN_INTERACTION_MASK_ALL;
neighbor->numneigh = (int*) malloc(atom->Nclusters_max * sizeof(int)); neighbor->numneigh = (int*) malloc(atom->Nclusters_max * sizeof(int));
neighbor->numneigh_masked = (int*) malloc(atom->Nclusters_max * sizeof(int));
neighbor->neighbors = (int*) malloc(atom->Nclusters_max * maxneighs * sizeof(int)); neighbor->neighbors = (int*) malloc(atom->Nclusters_max * maxneighs * sizeof(int));
neighbor->neighbors_imask = (unsigned int*) malloc(atom->Nclusters_max * maxneighs * sizeof(unsigned int)); neighbor->neighbors_imask = (unsigned int*) malloc(atom->Nclusters_max * maxneighs * sizeof(unsigned int));
@ -138,7 +133,7 @@ int main(int argc, const char *argv[]) {
LIKWID_MARKER_INIT; LIKWID_MARKER_INIT;
LIKWID_MARKER_REGISTER("force"); LIKWID_MARKER_REGISTER("force");
DEBUG("Initializing parameters...\n"); DEBUG_MESSAGE("Initializing parameters...\n");
init(&param); init(&param);
for(int i = 0; i < argc; i++) { for(int i = 0; i < argc; i++) {
@ -218,11 +213,11 @@ int main(int argc, const char *argv[]) {
} }
if(param.force_field == FF_EAM) { if(param.force_field == FF_EAM) {
DEBUG("Initializing EAM parameters...\n"); DEBUG_MESSAGE("Initializing EAM parameters...\n");
initEam(&eam, &param); initEam(&eam, &param);
} }
DEBUG("Initializing atoms...\n"); DEBUG_MESSAGE("Initializing atoms...\n");
initAtom(atom); initAtom(atom);
initStats(&stats); initStats(&stats);
@ -238,7 +233,7 @@ int main(int argc, const char *argv[]) {
atom->cutforcesq[i] = param.cutforce * param.cutforce; atom->cutforcesq[i] = param.cutforce * param.cutforce;
} }
DEBUG("Creating atoms...\n"); DEBUG_MESSAGE("Creating atoms...\n");
while(atom->Nmax < niclusters * iclusters_natoms) { while(atom->Nmax < niclusters * iclusters_natoms) {
growAtom(atom); growAtom(atom);
} }
@ -293,13 +288,13 @@ int main(int argc, const char *argv[]) {
printf("Estimated neighborlist data volume (kB): %.4f\n", estim_neighbors_volume / 1000.0); printf("Estimated neighborlist data volume (kB): %.4f\n", estim_neighbors_volume / 1000.0);
} }
DEBUG("Defining j-clusters...\n"); DEBUG_MESSAGE("Defining j-clusters...\n");
defineJClusters(atom); defineJClusters(atom);
DEBUG("Initializing neighbor lists...\n"); DEBUG_MESSAGE("Initializing neighbor lists...\n");
initNeighbor(&neighbor, &param); initNeighbor(&neighbor, &param);
DEBUG("Creating neighbor lists...\n"); DEBUG_MESSAGE("Creating neighbor lists...\n");
createNeighbors(atom, &neighbor, pattern, nneighs, nreps, masked); createNeighbors(atom, &neighbor, pattern, nneighs, nreps, masked);
DEBUG("Computing forces...\n"); DEBUG_MESSAGE("Computing forces...\n");
double T_accum = 0.0; double T_accum = 0.0;
for(int i = 0; i < param.ntimes; i++) { for(int i = 0; i < param.ntimes; i++) {

20
lammps/main-stub.c
View File

@ -59,12 +59,6 @@ void init(Parameter *param) {
param->eam_file = NULL; param->eam_file = NULL;
} }
// Show debug messages
#define DEBUG(msg) printf(msg)
// Do not show debug messages
//#define DEBUG(msg)
void createNeighbors(Atom *atom, Neighbor *neighbor, int pattern, int nneighs, int nreps) { void createNeighbors(Atom *atom, Neighbor *neighbor, int pattern, int nneighs, int nreps) {
const int maxneighs = nneighs * nreps; const int maxneighs = nneighs * nreps;
neighbor->numneigh = (int*) malloc(atom->Nmax * sizeof(int)); neighbor->numneigh = (int*) malloc(atom->Nmax * sizeof(int));
@ -125,7 +119,7 @@ int main(int argc, const char *argv[]) {
LIKWID_MARKER_INIT; LIKWID_MARKER_INIT;
LIKWID_MARKER_REGISTER("force"); LIKWID_MARKER_REGISTER("force");
DEBUG("Initializing parameters...\n"); DEBUG_MESSAGE("Initializing parameters...\n");
init(&param); init(&param);
for(int i = 0; i < argc; i++) { for(int i = 0; i < argc; i++) {
@ -196,11 +190,11 @@ int main(int argc, const char *argv[]) {
} }
if(param.force_field == FF_EAM) { if(param.force_field == FF_EAM) {
DEBUG("Initializing EAM parameters...\n"); DEBUG_MESSAGE("Initializing EAM parameters...\n");
initEam(&eam, &param); initEam(&eam, &param);
} }
DEBUG("Initializing atoms...\n"); DEBUG_MESSAGE("Initializing atoms...\n");
initAtom(atom); initAtom(atom);
initStats(&stats); initStats(&stats);
@ -216,7 +210,7 @@ int main(int argc, const char *argv[]) {
atom->cutforcesq[i] = param.cutforce * param.cutforce; atom->cutforcesq[i] = param.cutforce * param.cutforce;
} }
DEBUG("Creating atoms...\n"); DEBUG_MESSAGE("Creating atoms...\n");
for(int i = 0; i < natoms; ++i) { for(int i = 0; i < natoms; ++i) {
while(atom->Nlocal > atom->Nmax - natoms) { while(atom->Nlocal > atom->Nmax - natoms) {
growAtom(atom); growAtom(atom);
@ -247,11 +241,11 @@ int main(int argc, const char *argv[]) {
printf("Estimated neighborlist data volume (kB): %.4f\n", estim_neighbors_volume / 1000.0); printf("Estimated neighborlist data volume (kB): %.4f\n", estim_neighbors_volume / 1000.0);
} }
DEBUG("Initializing neighbor lists...\n"); DEBUG_MESSAGE("Initializing neighbor lists...\n");
initNeighbor(&neighbor, &param); initNeighbor(&neighbor, &param);
DEBUG("Creating neighbor lists...\n"); DEBUG_MESSAGE("Creating neighbor lists...\n");
createNeighbors(atom, &neighbor, pattern, nneighs, nreps); createNeighbors(atom, &neighbor, pattern, nneighs, nreps);
DEBUG("Computing forces...\n"); DEBUG_MESSAGE("Computing forces...\n");
double T_accum = 0.0; double T_accum = 0.0;
for(int i = 0; i < param.ntimes; i++) { for(int i = 0; i < param.ntimes; i++) {