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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9002 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-25 15:35:14 +00:00
parent 13dd457ae7
commit 6dcb5fb23d
8 changed files with 88 additions and 125 deletions
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96
src/USER-OMP/fix_omp.cpp
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@ -22,6 +22,7 @@
#include "force.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "universe.h"
#include "update.h"
#include "integrate.h"
#include "min.h"
@ -194,61 +195,76 @@ void FixOMP::init()
if (strstr(update->integrate_style,"respa") != NULL)
error->all(FLERR,"Cannot use r-RESPA with /omp styles");
int check_hybrid;
int check_hybrid, kspace_split;
last_pair_hybrid = NULL;
last_omp_style = NULL;
const char *last_omp_name = NULL;
const char *last_hybrid_name = NULL;
const char *last_force_name = NULL;
// support for verlet/split operation.
// kspace_split == 0 : regular processing
// kspace_split < 0 : master partition, does not do kspace
// kspace_split > 0 : slave partition, only does kspace
if (strstr(update->integrate_style,"verlet/split") != NULL) {
if (universe->iworld == 0) kspace_split = -1;
else kspace_split = 1;
} else {
kspace_split = 0;
}
// determine which is the last force style with OpenMP
// support as this is the one that has to reduce the forces
#define CheckStyleForOMP(name) \
check_hybrid = 0; \
if (force->name) { \
if ( (strcmp(force->name ## _style,"hybrid") == 0) || \
(strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \
check_hybrid=1; \
if (force->name->suffix_flag & Suffix::OMP) { \
last_force_name = (const char *) #name; \
last_omp_name = force->name ## _style; \
last_omp_style = (void *) force->name; \
} \
#define CheckStyleForOMP(name) \
check_hybrid = 0; \
if (force->name) { \
if ( (strcmp(force->name ## _style,"hybrid") == 0) || \
(strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \
check_hybrid=1; \
if (force->name->suffix_flag & Suffix::OMP) { \
last_force_name = (const char *) #name; \
last_omp_name = force->name ## _style; \
last_omp_style = (void *) force->name; \
} \
}
#define CheckHybridForOMP(name,Class) \
if (check_hybrid) { \
Class ## Hybrid *style = (Class ## Hybrid *) force->name; \
for (int i=0; i < style->nstyles; i++) { \
if (style->styles[i]->suffix_flag & Suffix::OMP) { \
last_force_name = (const char *) #name; \
last_omp_name = style->keywords[i]; \
last_omp_style = style->styles[i]; \
} \
} \
#define CheckHybridForOMP(name,Class) \
if (check_hybrid) { \
Class ## Hybrid *style = (Class ## Hybrid *) force->name; \
for (int i=0; i < style->nstyles; i++) { \
if (style->styles[i]->suffix_flag & Suffix::OMP) { \
last_force_name = (const char *) #name; \
last_omp_name = style->keywords[i]; \
last_omp_style = style->styles[i]; \
} \
} \
}
CheckStyleForOMP(pair);
CheckHybridForOMP(pair,Pair);
if (check_hybrid) {
last_pair_hybrid = last_omp_style;
last_hybrid_name = last_omp_name;
if (kspace_split <= 0) {
CheckStyleForOMP(pair);
CheckHybridForOMP(pair,Pair);
if (check_hybrid) {
last_pair_hybrid = last_omp_style;
last_hybrid_name = last_omp_name;
}
CheckStyleForOMP(bond);
CheckHybridForOMP(bond,Bond);
CheckStyleForOMP(angle);
CheckHybridForOMP(angle,Angle);
CheckStyleForOMP(dihedral);
CheckHybridForOMP(dihedral,Dihedral);
CheckStyleForOMP(improper);
CheckHybridForOMP(improper,Improper);
}
CheckStyleForOMP(bond);
CheckHybridForOMP(bond,Bond);
CheckStyleForOMP(angle);
CheckHybridForOMP(angle,Angle);
CheckStyleForOMP(dihedral);
CheckHybridForOMP(dihedral,Dihedral);
CheckStyleForOMP(improper);
CheckHybridForOMP(improper,Improper);
CheckStyleForOMP(kspace);
if (kspace_split >= 0) {
CheckStyleForOMP(kspace);
}
#undef CheckStyleForOMP
#undef CheckHybridForOMP