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#include <cstdlib> |
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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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#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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#include "simError.h" |
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#include "ForceFields.hpp" |
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#include "Atom.hpp" |
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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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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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entry_plug->rCut = entry_plug->box_y / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_z / 2.0)) |
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entry_plug->rCut = entry_plug->box_z / 2.0; |
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entry_plug->rList = entry_plug->rCut + 1.0; |
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entry_plug->setDefaultRcut( 2.5 * bigSigma ); |
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} |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
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double* frc; |
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double* pos; |
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double* trq; |
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double* tau; |
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double* A; |
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double* u_l;; |
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DirectionalAtom* dAtom; |
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SimState* config; |
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double ut[3]; |
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//u_l = new double[entry_plug->n_atoms]; |
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short int passedCalcPot = (short int)calcPot; |
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short int passedCalcStress = (short int)calcStress; |
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// forces are zeroed here, before any are acumulated. |
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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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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(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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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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for(i=0; i<entry_plug->n_mol; i++ ){ |
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entry_plug->molecules[i].calcForces(); |
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} |
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frc = Atom::getFrcArray(); |
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pos = Atom::getPosArray(); |
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trq = Atom::getTrqArray(); |
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A = Atom::getAmatArray(); |
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u_l = Atom::getUlArray(); |
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tau = entry_plug->tau; |
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#ifdef PROFILE |
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endProfile( pro7 ); |
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#endif |
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config = entry_plug->getConfiguration(); |
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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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#ifdef PROFILE |
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startProfile(pro8); |
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#endif |
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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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tau, |
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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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// delete[] u_l; |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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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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