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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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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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// 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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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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} |
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} |
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// 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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// } |
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// } |
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} |
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