| 239 |
|
|
| 240 |
|
|
| 241 |
|
globalIndex = mpiSim->divideLabor(); |
| 242 |
– |
|
| 243 |
– |
|
| 242 |
|
|
| 243 |
|
// set up the local variables |
| 244 |
|
|
| 333 |
|
|
| 334 |
|
|
| 335 |
|
if( simnfo->n_SRI ){ |
| 336 |
+ |
|
| 337 |
+ |
std::cerr << "n_SRI = " << simnfo->n_SRI << "\n"; |
| 338 |
+ |
|
| 339 |
|
Exclude::createArray(simnfo->n_SRI); |
| 340 |
|
the_excludes = new Exclude*[simnfo->n_SRI]; |
| 341 |
+ |
for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
| 342 |
|
simnfo->globalExcludes = new int; |
| 343 |
|
simnfo->n_exclude = tot_SRI; |
| 344 |
|
} |
| 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 ){ |
