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#include "SRI.hpp" |
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#include "simError.h" |
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|
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#endif // is_mpi |
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|
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|
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// Declare the structures that will be passed by the parser and MPI |
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|
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typedef struct{ |
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char name[15]; |
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double mass; |
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double epslon; |
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double sigma; |
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int ident; |
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int last; // 0 -> default |
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// 1 -> in MPI: tells nodes to stop listening |
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} atomStruct; |
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namespace { |
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|
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int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ); |
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// Declare the structures that will be passed by the parser and MPI |
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|
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typedef struct{ |
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char name[15]; |
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double mass; |
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double epslon; |
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double sigma; |
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int ident; |
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int last; // 0 -> default |
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// 1 -> in MPI: tells nodes to stop listening |
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} atomStruct; |
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|
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int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ); |
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|
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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|
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MPI_Datatype mpiAtomStructType; |
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|
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|
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MPI_Datatype mpiAtomStructType; |
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|
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#endif |
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} |
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|
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|
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// declaration of functions needed to wrap the fortran module |
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|
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extern "C" { |
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void (*p3)( double* positionArray, |
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double* forceArray, |
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double* potentialEnergy, |
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short int* doPotentialCalc )), |
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double* tau, |
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short int* doPotentialCalc, |
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int* isError)), |
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int forceNameLength ); |
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} |
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|
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double* sigma, int* status ), |
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void (*p2)( int *nLocal, int *identArray, int *isError ), |
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void (*p3)( double* positionArray,double* forceArray, |
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double* potentialEnergy, |
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short int* doPotentialCalc ) ); |
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double* potentialEnergy, double* tau, |
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short int* doPotentialCalc, int* isError ) ); |
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|
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void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma, |
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int* status ); |
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void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
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double* sigma, int* status ), |
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void (*p2)( int*, int*, int* ), |
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void (*p3)( double* positionArray,double* forceArray, |
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double* potentialEnergy, |
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short int* doPotentialCalc ) ){ |
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void (*p3)( double*,double*,double*,double*, |
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short int*, int* ) ){ |
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|
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newLJtype = p1; |
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#endif // is_mpi |
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|
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} |
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|
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void LJ_FF::doForces( int calcPot ){ |
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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* tau; |
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short int passedCalcPot = (short int)calcPot; |
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|
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// forces are zeroed here, before any are acumulated. |
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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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|
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frc = Atom::getFrcArray(); |
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pos = Atom::getPosArray(); |
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tau = entry_plug->tau; |
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|
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isError = 0; |
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doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError ); |
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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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#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 LJ_FF::initFortran( void ){ |
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|
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int nLocal = entry_plug->n_atoms; |
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int *ident; |
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int isError; |
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int i; |
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|
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ident = new int[nLocal]; |
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|
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for(i=0; i<nLocal; i++){ |
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ident[i] = entry_plug->atoms[i]->getIdent(); |
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} |
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|
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isError = 0; |
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initLJfortran( &nLocal, ident, &isError ); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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"LJ_FF error: There was an error initializing the component list in fortran.\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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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "LJ_FF 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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delete[] ident; |
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|
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} |
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|
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|
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void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
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|
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int foundText = 0; |
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|
662 |
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|
663 |
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|
664 |
< |
int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ){ |
664 |
> |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){ |
665 |
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|
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char* the_token; |
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|
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} |
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else return 0; |
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} |
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|
628 |
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|
629 |
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void LJ_FF::doForces( int calcPot ){ |
630 |
– |
|
631 |
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int i; |
632 |
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double* frc; |
633 |
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double* pos; |
634 |
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short int passedCalcPot = (short int)calcPot; |
635 |
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|
636 |
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// forces are zeroed here, before any are acumulated. |
637 |
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// NOTE: do not rezero the forces in Fortran. |
638 |
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|
639 |
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for(i=0; i<entry_plug->n_atoms; i++){ |
640 |
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entry_plug->atoms[i]->zeroForces(); |
641 |
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} |
642 |
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|
643 |
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frc = Atom::getFrcArray(); |
644 |
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pos = Atom::getPosArray(); |
645 |
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|
646 |
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// entry_plug->lrPot = -1; |
647 |
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doLJfortran( pos, frc, &(entry_plug->lrPot), &passedCalcPot ); |
648 |
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|
649 |
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|
650 |
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// fprintf( stderr, |
651 |
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// "lrPot = %lf\n", entry_plug->lrPot ); |
652 |
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|
653 |
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} |
654 |
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|
655 |
– |
void LJ_FF::initFortran( void ){ |
656 |
– |
|
657 |
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int nLocal = entry_plug->n_atoms; |
658 |
– |
int *ident; |
659 |
– |
int isError; |
660 |
– |
int i; |
661 |
– |
|
662 |
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ident = new int[nLocal]; |
663 |
– |
|
664 |
– |
for(i=0; i<nLocal; i++){ |
665 |
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ident[i] = entry_plug->atoms[i]->getIdent(); |
666 |
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} |
667 |
– |
|
668 |
– |
isError = 0; |
669 |
– |
initLJfortran( &nLocal, ident, &isError ); |
670 |
– |
|
671 |
– |
if(isError){ |
672 |
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sprintf( painCave.errMsg, |
673 |
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"LJ_FF error: There was an error initializing the component list in fortran.\n" ); |
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– |
painCave.isFatal = 1; |
675 |
– |
simError(); |
676 |
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} |
677 |
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|
678 |
– |
|
679 |
– |
#ifdef IS_MPI |
680 |
– |
sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" ); |
681 |
– |
MPIcheckPoint(); |
682 |
– |
#endif // is_mpi |
683 |
– |
|
684 |
– |
delete[] ident; |
685 |
– |
|
686 |
– |
} |
687 |
– |
|