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using namespace std; |
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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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} |
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} |
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#ifdef IS_MPI |
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MPI_COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM); |
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MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM); |
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kinetic = kinetic_global; |
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#endif //is_mpi |
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// Get total potential for entire system from MPI. |
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#ifdef IS_MPI |
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MPI_COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM); |
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MPI::COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM); |
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potential = potential_global; |
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#endif // is_mpi |
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#ifdef IS_MPI |
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#error "SPRNG random number generator must be used for MPI" |
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#else |
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#warning "Using drand48 for random number generation" |
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// warning "Using drand48 for random number generation" |
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#endif // is_mpi |
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x = drand48(); |
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#ifdef IS_MPI |
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#error "SPRNG random number generator must be used for MPI" |
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#else // is_mpi |
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< |
#warning "Using drand48 for random number generation" |
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//warning "Using drand48 for random number generation" |
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#endif // is_MPI |
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vbar = sqrt( 2.0 * kebar * dAtom->getIxx() ); |