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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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//calc rCut and rList |
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entry_plug->rCut = 2.5 bigSigma; |
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entry_plug->rCut = 2.5 * bigSigma; |
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if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
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entry_plug->rCut = entry_plug->box_x / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
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double* A; |
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double* u_l; |
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short int passedCalcPot = (short int)calcPot; |
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short int passedCalcStress = (short int)calcStress; |
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} |
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for(i=0; i<entry_plug->n_mol; i++ ){ |
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entry_plug->molecules[i]->calc_forces(); |
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entry_plug->molecules[i].calcForces(); |
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} |
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frc = Atom::getFrcArray(); |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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fortranForceLoop( pos, |
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A, |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error returned from the fortran force calculation.\n" ); |