239 |
|
|
240 |
|
|
241 |
|
globalIndex = mpiSim->divideLabor(); |
242 |
– |
|
243 |
– |
|
242 |
|
|
243 |
|
// set up the local variables |
244 |
|
|
658 |
|
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); |
659 |
|
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
660 |
|
|
661 |
< |
|
661 |
> |
#ifdef IS_MPI |
662 |
> |
mpiSim->mpiRefresh(); |
663 |
> |
#endif |
664 |
|
|
665 |
|
// initialize the Fortran |
666 |
< |
|
666 |
> |
|
667 |
> |
|
668 |
|
simnfo->refreshSim(); |
669 |
|
|
670 |
|
if( !strcmp( simnfo->mixingRule, "standard") ){ |
837 |
|
|
838 |
|
default: |
839 |
|
sprintf( painCave.errMsg, |
840 |
< |
"SimSetup Error: ghostVectorSource was neiter a " |
840 |
> |
"SimSetup Error: ghostVectorSource was neither a " |
841 |
|
"double nor an int.\n" |
842 |
|
"-->Bend[%d] in %s\n", |
843 |
|
j, comp_stamps[stampID]->getID() ); |
936 |
|
delete[] theBends; |
937 |
|
delete[] theTorsions; |
938 |
|
} |
939 |
+ |
|
940 |
+ |
#ifdef IS_MPI |
941 |
+ |
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
942 |
+ |
MPIcheckPoint(); |
943 |
+ |
#endif // is_mpi |
944 |
|
|
945 |
|
// clean up the forcefield |
946 |
|
the_ff->calcRcut(); |
947 |
|
the_ff->cleanMe(); |
948 |
+ |
|
949 |
|
} |
950 |
|
|
951 |
|
void SimSetup::initFromBass( void ){ |