| 493 |
|
|
| 494 |
|
int i; |
| 495 |
|
unsigned int j; |
| 496 |
+ |
int isPresent; |
| 497 |
|
|
| 498 |
|
#ifdef IS_MPI |
| 499 |
|
int done, which_node, which_atom; // loop counter |
| 500 |
< |
|
| 501 |
< |
int *potatoes; |
| 501 |
< |
int myPotato; |
| 502 |
< |
|
| 503 |
< |
int nProc; |
| 500 |
> |
int nProc; |
| 501 |
> |
MPI_Status istatus; |
| 502 |
|
#endif //is_mpi |
| 503 |
|
|
| 504 |
|
const int BUFFERSIZE = 2000; // size of the read buffer |
| 515 |
|
#ifdef IS_MPI |
| 516 |
|
if (worldRank == 0) { |
| 517 |
|
#endif |
| 518 |
< |
|
| 519 |
< |
inAngFile = fopen(in_name, "r"); |
| 520 |
< |
if(!inAngFile){ |
| 521 |
< |
sprintf(painCave.errMsg, |
| 522 |
< |
"Restraints Warning: %s file is not present\n" |
| 523 |
< |
"\tAll omega values will be initialized to zero. If the\n" |
| 524 |
< |
"\tsimulation is starting from the idealCrystal.in reference\n" |
| 525 |
< |
"\tconfiguration, this is the desired action. If this is not\n" |
| 526 |
< |
"\tthe case, the energy calculations will be incorrect.\n", |
| 527 |
< |
in_name); |
| 528 |
< |
painCave.severity = OOPSE_WARNING; |
| 529 |
< |
painCave.isFatal = 0; |
| 530 |
< |
simError(); |
| 531 |
< |
return; |
| 532 |
< |
} |
| 518 |
> |
isPresent = 1; |
| 519 |
> |
inAngFile = fopen(in_name, "r"); |
| 520 |
> |
if(!inAngFile){ |
| 521 |
> |
sprintf(painCave.errMsg, |
| 522 |
> |
"Restraints Warning: %s file is not present\n" |
| 523 |
> |
"\tAll omega values will be initialized to zero. If the\n" |
| 524 |
> |
"\tsimulation is starting from the idealCrystal.in reference\n" |
| 525 |
> |
"\tconfiguration, this is the desired action. If this is not\n" |
| 526 |
> |
"\tthe case, the energy calculations will be incorrect.\n", |
| 527 |
> |
in_name); |
| 528 |
> |
painCave.severity = OOPSE_WARNING; |
| 529 |
> |
painCave.isFatal = 0; |
| 530 |
> |
simError(); |
| 531 |
> |
isPresent = 0; |
| 532 |
> |
} |
| 533 |
|
|
| 536 |
– |
inAngFileName = in_name; |
| 534 |
|
#ifdef IS_MPI |
| 535 |
+ |
// let the other nodes know the status of the file search |
| 536 |
+ |
MPI_Bcast(&isPresent, 1, MPI_INT, 0, MPI_COMM_WORLD); |
| 537 |
+ |
#endif // is_mpi |
| 538 |
+ |
|
| 539 |
+ |
if (!isPresent) |
| 540 |
+ |
return; |
| 541 |
+ |
|
| 542 |
+ |
inAngFileName = in_name; |
| 543 |
+ |
#ifdef IS_MPI |
| 544 |
|
} |
| 545 |
+ |
|
| 546 |
+ |
// listen to node 0 to see if we should exit this function |
| 547 |
+ |
if (worldRank != 0) { |
| 548 |
+ |
MPI_Bcast(&isPresent, 1, MPI_INT, 0, MPI_COMM_WORLD); |
| 549 |
+ |
if (!isPresent) |
| 550 |
+ |
return; |
| 551 |
+ |
} |
| 552 |
+ |
|
| 553 |
|
strcpy( checkPointMsg, "zAngle file opened successfully for reading." ); |
| 554 |
|
MPIcheckPoint(); |
| 555 |
|
#endif |
| 600 |
|
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
| 601 |
|
int haveError, index; |
| 602 |
|
|
| 589 |
– |
MPI_Status istatus; |
| 603 |
|
int *MolToProcMap = mpiSim->getMolToProcMap(); |
| 604 |
|
int localIndex; |
| 605 |
|
int nCurObj; |
| 663 |
|
index++; |
| 664 |
|
} |
| 665 |
|
|
| 666 |
< |
// restraints is limited to a single zAngle per molecule |
| 667 |
< |
vecParticles = (simnfo->molecules[localIndex]).getIntegrableObjects(); |
| 668 |
< |
for(j=0; j < vecParticles.size(); j++) |
| 669 |
< |
vecParticles[j]->setZangle(tempZangs[i]); |
| 666 |
> |
// // restraints is limited to a single zAngle per molecule |
| 667 |
> |
// vecParticles = (simnfo->molecules[localIndex]).getIntegrableObjects(); |
| 668 |
> |
// for(j=0; j < vecParticles.size(); j++) |
| 669 |
> |
// vecParticles[j]->setZangle(tempZangs[i]); |
| 670 |
|
|
| 671 |
|
} else { |
| 672 |
|
// I am MASTER OF THE UNIVERSE, but I don't own this molecule |
| 713 |
|
|
| 714 |
|
int i; |
| 715 |
|
unsigned int j; |
| 716 |
+ |
int nTotObjs; // the number of atoms |
| 717 |
|
|
| 718 |
|
vector<StuntDouble*> vecParticles; |
| 719 |
|
|
| 732 |
|
painCave.isEventLoop = 1; |
| 733 |
|
|
| 734 |
|
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
| 735 |
< |
int haveError; |
| 735 |
> |
int haveError, index; |
| 736 |
> |
int which_node; |
| 737 |
|
|
| 738 |
|
MPI_Status istatus; |
| 739 |
|
int *MolToProcMap = mpiSim->getMolToProcMap(); |
| 740 |
|
int localIndex; |
| 741 |
< |
int which_node; |
| 741 |
> |
int nCurObj; |
| 742 |
> |
double angleTranfer; |
| 743 |
|
|
| 744 |
+ |
nTotObjs = simnfo->getTotIntegrableObjects(); |
| 745 |
|
haveError = 0; |
| 746 |
|
|
| 747 |
|
for (i=0 ; i < mpiSim->getNMolGlobal(); i++) { |
| 748 |
+ |
// Get the Node number which has this atom |
| 749 |
|
which_node = MolToProcMap[i]; |
| 750 |
|
|
| 751 |
< |
if(which_node == worldRank){ |
| 752 |
< |
//molecule with global index i belongs to this processor |
| 753 |
< |
|
| 754 |
< |
localIndex = mpiSim->getGlobalToLocalMol(i); |
| 755 |
< |
|
| 756 |
< |
if(localIndex == -1) { |
| 757 |
< |
sprintf(painCave.errMsg, "Molecule not found on node %d\n", worldRank); |
| 758 |
< |
haveError = 1; |
| 759 |
< |
simError(); |
| 751 |
> |
// let's let node 0 pass out constant values to all the processors |
| 752 |
> |
if (worldRank == 0) { |
| 753 |
> |
if (which_node == 0) { |
| 754 |
> |
localIndex = mpiSim->getGlobalToLocalMol(i); |
| 755 |
> |
|
| 756 |
> |
if(localIndex == -1) { |
| 757 |
> |
strcpy(painCave.errMsg, "Molecule not found on node 0!"); |
| 758 |
> |
haveError = 1; |
| 759 |
> |
simError(); |
| 760 |
> |
} |
| 761 |
> |
|
| 762 |
> |
vecParticles = (simnfo->molecules[localIndex]).getIntegrableObjects(); |
| 763 |
> |
for(j = 0; j < vecParticles.size(); j++){ |
| 764 |
> |
vecParticles[j]->setZangle( 0.0 ); |
| 765 |
> |
} |
| 766 |
> |
|
| 767 |
> |
} else { |
| 768 |
> |
// I am MASTER OF THE UNIVERSE, but I don't own this molecule |
| 769 |
> |
|
| 770 |
> |
MPI_Recv(&nCurObj, 1, MPI_INT, which_node, |
| 771 |
> |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
| 772 |
> |
|
| 773 |
> |
for(j=0; j < nCurObj; j++){ |
| 774 |
> |
angleTransfer = 0.0; |
| 775 |
> |
MPI_Send(&angleTransfer, 1, MPI_DOUBLE, which_node, |
| 776 |
> |
TAKE_THIS_TAG_DOUBLE, MPI_COMM_WORLD); |
| 777 |
> |
index++; |
| 778 |
> |
} |
| 779 |
|
} |
| 780 |
+ |
} else { |
| 781 |
+ |
// I am SLAVE TO THE MASTER |
| 782 |
|
|
| 783 |
< |
vecParticles = (simnfo->molecules[localIndex]).getIntegrableObjects(); |
| 784 |
< |
|
| 785 |
< |
// set zAngle to 0.0 for all integrable objects |
| 786 |
< |
for(j = 0; j < vecParticles.size(); j++){ |
| 787 |
< |
vecParticles[j]->setZangle( 0.0 ); |
| 783 |
> |
if (which_node == worldRank) { |
| 784 |
> |
|
| 785 |
> |
// BUT I OWN THIS MOLECULE!!! |
| 786 |
> |
|
| 787 |
> |
localIndex = mpiSim->getGlobalToLocalMol(i); |
| 788 |
> |
vecParticles = (simnfo->molecules[localIndex]).getIntegrableObjects(); |
| 789 |
> |
nCurObj = vecParticles.size(); |
| 790 |
> |
|
| 791 |
> |
MPI_Send(&nCurObj, 1, MPI_INT, 0, |
| 792 |
> |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
| 793 |
> |
|
| 794 |
> |
for(j = 0; j < vecParticles.size(); j++){ |
| 795 |
> |
|
| 796 |
> |
MPI_Recv(&angleTransfer, 1, MPI_DOUBLE, 0, |
| 797 |
> |
TAKE_THIS_TAG_DOUBLE, MPI_COMM_WORLD, &istatus); |
| 798 |
> |
vecParticles[j]->setZangle(angleTransfer); |
| 799 |
> |
} |
| 800 |
|
} |
| 801 |
|
} |
| 802 |
|
} |
