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#include <iostream> |
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using namespace std; |
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#include <stdlib.h> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif // is_mpi |
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#ifdef PROFILE |
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#include "mdProfile.hpp" |
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#endif |
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|
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#include "simError.h" |
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#include "ForceFields.hpp" |
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#include "Atom.hpp" |
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#include "fortranWrappers.hpp" |
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void ForceFields::calcRcut( void ){ |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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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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|
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//calc rCut and rList |
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|
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entry_plug->setDefaultRcut( 2.5 * bigSigma ); |
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} |
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void ForceFields::setRcut( double LJrcut ) { |
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|
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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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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|
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if (LJrcut < 2.5 * bigSigma) { |
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sprintf( painCave.errMsg, |
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"Setting Lennard-Jones cutoff radius to %lf.\n" |
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"\tThis value is smaller than %lf, which is\n" |
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"\t2.5 * bigSigma, where bigSigma is the largest\n" |
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"\tvalue of sigma present in the simulation.\n" |
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"\tThis is potentially a problem since the LJ potential may\n" |
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"\tbe appreciable at this distance. If you don't want the\n" |
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"\tsmaller cutoff, change the LJrcut variable.\n", |
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LJrcut, 2.5*bigSigma); |
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painCave.isFatal = 0; |
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simError(); |
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} else { |
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sprintf( painCave.errMsg, |
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"Setting Lennard-Jones cutoff radius to %lf.\n" |
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"\tThis value is larger than %lf, which is\n" |
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"\t2.5 * bigSigma, where bigSigma is the largest\n" |
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"\tvalue of sigma present in the simulation. This should\n" |
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"\tnot be a problem, but could adversely effect performance.\n", |
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LJrcut, 2.5*bigSigma); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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//calc rCut and rList |
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|
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entry_plug->setDefaultRcut( LJrcut ); |
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} |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
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|
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int i, isError; |
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double* frc; |
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double* pos; |
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double* trq; |
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double* A; |
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double* u_l;; |
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SimState* config; |
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|
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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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// forces are zeroed here, before any are accumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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|
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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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} |
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#ifdef PROFILE |
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startProfile(pro7); |
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#endif |
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|
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for(i=0; i<entry_plug->n_mol; i++ ){ |
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// CalcForces in molecules takes care of mapping rigid body coordinates |
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// into atomic coordinates |
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entry_plug->molecules[i].calcForces(); |
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} |
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#ifdef PROFILE |
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endProfile( pro7 ); |
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#endif |
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|
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config = entry_plug->getConfiguration(); |
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|
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frc = config->getFrcArray(); |
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pos = config->getPosArray(); |
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trq = config->getTrqArray(); |
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A = config->getAmatArray(); |
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u_l = config->getUlArray(); |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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for (i=0; i<9; i++) { |
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entry_plug->tau[i] = 0.0; |
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} |
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|
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#ifdef PROFILE |
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startProfile(pro8); |
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#endif |
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|
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fortranForceLoop( pos, |
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A, |
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u_l, |
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frc, |
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trq, |
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entry_plug->tau, |
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&(entry_plug->lrPot), |
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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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#ifdef PROFILE |
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endProfile(pro8); |
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#endif |
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|
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|
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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" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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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].atoms2rigidBodies(); |
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} |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"returned from the force calculation.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
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|
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} |
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void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
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int isError; |
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|
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isError = 0; |
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initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
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} |
