Definition at line 158 of file ComputeGBISser.C.
◆ ComputeGBISserMgr()
ComputeGBISserMgr::ComputeGBISserMgr |
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Definition at line 207 of file ComputeGBISser.C.
208 gbisProxy(thisgroup), gbisCompute(0), numSources(0), numArrived(0),
215 dEdalooptime(0), slowForce(0),
216 coordMsgs(0), coord(0), force(0), oldmsg(0), numAtoms(0), timestep(0) {
217 CkpvAccess(BOCclass_group).computeGBISserMgr = thisgroup;
◆ ~ComputeGBISserMgr()
ComputeGBISserMgr::~ComputeGBISserMgr |
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Definition at line 223 of file ComputeGBISser.C.
224 for (
int i=0; i<numSources; ++i ) {
delete coordMsgs[i]; }
◆ recvCoord()
Definition at line 742 of file ComputeGBISser.C.
References BENCH_PERIOD, GBISCoordMsg::coord, GBISForceMsg::coulEnergy, GBISCoordMsg::doSlow, GBISForceMsg::force, GBISForceMsg::gbInterEnergy, GBISForceMsg::gbSelfEnergy, ComputeGBISAtom::id, Node::molecule, GBISCoordMsg::numAtoms, Molecule::numAtoms, PatchMap::Object(), Node::Object(), GBISCoordMsg::sequence, GBISForceMsg::slowForce, and GBISCoordMsg::sourceNode.
744 if ( ! numSources ) {
747 for (
int i=0; i<numSources; ++i ) { coordMsgs[i] = 0; }
759 for ( i=0; i < msg->
numAtoms; ++i ) {
763 coordMsgs[numArrived] = msg;
766 if ( numArrived < numSources )
return;
777 double namdtime = (double)((
double)t_start-(double)t_stop)/CLOCKS_PER_SEC;
778 totalnamdtime += namdtime;
783 double gbistime = (double)((
double)t_stop-(double)t_start)/CLOCKS_PER_SEC;
786 totalgbistime += gbistime;
790 printf(
"GBIS: t_GB=%f sec for %i steps\n",totalgbistime,
BENCH_PERIOD);
791 printf(
"GBIS: t_MD=%f sec for %i steps\n",totalnamdtime,
BENCH_PERIOD);
792 printf(
"GBIS: init=%f sec for %i steps\n", inittime,
BENCH_PERIOD);
793 printf(
"GBIS: psi=%f sec for %i steps\n", psitime,
BENCH_PERIOD);
794 printf(
"GBIS: alpha=%f sec for %i steps\n", alphatime,
BENCH_PERIOD);
795 printf(
"GBIS: dEdasum=%f sec for %i steps\n", dEdasumtime,
BENCH_PERIOD);
796 printf(
"GBIS: dEdaprefix=%f sec for %i steps\n",dEdaprefixtime,
BENCH_PERIOD);
797 printf(
"GBIS: dEdaloop=%f sec for %i steps\n", dEdalooptime,
BENCH_PERIOD);
798 printf(
"GBIS: loop1=%i iters\n", loop1Iter);
799 printf(
"GBIS: loop2=%i iters\n", loop2Iter);
800 printf(
"GBIS: loop3=%i iters\n", loop3Iter);
815 for (
int j=0; j < numSources; ++j ) {
820 for (
int i=0; i < cmsg->
numAtoms; ++i ) {
static PatchMap * Object()
◆ recvForce()
◆ setCompute()
The documentation for this class was generated from the following file: