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#ifdef IS_MPI |
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#include <mpi.h> |
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– |
#include <mpi++.h> |
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#endif // is_mpi |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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< |
MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
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> |
MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
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MPI_COMM_WORLD); |
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#endif //is_mpi |
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//calc rCut and rList |
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for(i=0; i<entry_plug->n_atoms; i++){ |
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entry_plug->atoms[i]->zeroForces(); |
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|
| 61 |
< |
if( entry_plug->atoms[i]->isDirectional() ){ |
| 62 |
< |
dAtom = (DirectionalAtom *)entry_plug->atoms[i]; |
| 63 |
< |
dAtom->getU(ut); |
| 61 |
> |
// if( entry_plug->atoms[i]->isDirectional() ){ |
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> |
// dAtom = (DirectionalAtom *)entry_plug->atoms[i]; |
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> |
// dAtom->getU(ut); |
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| 65 |
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| 66 |
< |
if(dAtom->getIndex()== 1){ |
| 67 |
< |
std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] |
| 68 |
< |
<< ", " << ut[2] << "\n"; |
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< |
} |
| 70 |
< |
} |
| 66 |
> |
// if(dAtom->getIndex()== 1){ |
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> |
// std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] |
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> |
// << ", " << ut[2] << "\n"; |
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> |
// } |
| 70 |
> |
// } |
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} |
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