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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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using namespace std; |
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void EAM_FF::calcRcut( void ){ |
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#ifdef IS_MPI |
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#ifdef IS_MPI |
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double tempEamRcut = eamRcut; |
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MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, |
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MPI_COMM_WORLD); |
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#endif //is_mpi |
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entry_plug->setRcut(eamRcut); |
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entry_plug->setDefaultRcut(eamRcut); |
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} |
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int isDipole = 0; |
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int isSSD = 0; |
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int isGB = 0; |
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int isEAM= 1; |
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int isEAM = 1; |
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int isCharge = 0; |
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double dipole = 0.0; |
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double charge = 0.0; |
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double eamSigma = 0.0; |
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double eamEpslon = 0.0; |
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&isDipole, |
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&isGB, |
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&isEAM, |
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&isCharge, |
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&eamEpslon, |
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&eamSigma, |
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&charge, |
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&dipole, |
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&isError ); |
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if( isError ){ |
