| 34 |
|
|
| 35 |
|
} |
| 36 |
|
|
| 37 |
+ |
void ForceFields::setRcut( double LJrcut ) { |
| 38 |
+ |
|
| 39 |
+ |
#ifdef IS_MPI |
| 40 |
+ |
double tempBig = bigSigma; |
| 41 |
+ |
MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
| 42 |
+ |
MPI_COMM_WORLD); |
| 43 |
+ |
#endif //is_mpi |
| 44 |
+ |
|
| 45 |
+ |
if (LJrcut < 2.5 * bigSigma) { |
| 46 |
+ |
sprintf( painCave.errMsg, |
| 47 |
+ |
"Setting Lennard-Jones cutoff radius to %lf.\n" |
| 48 |
+ |
"\tThis value is smaller than %lf, which is\n" |
| 49 |
+ |
"\t2.5 * bigSigma, where bigSigma is the largest\n" |
| 50 |
+ |
"\tvalue of sigma present in the simulation.\n" |
| 51 |
+ |
"\tThis is potentially a problem since the LJ potential may\n" |
| 52 |
+ |
"\tbe appreciable at this distance. If you don't want the\n" |
| 53 |
+ |
"\tsmaller cutoff, change the LJrcut variable.\n", |
| 54 |
+ |
LJrcut, 2.5*bigSigma); |
| 55 |
+ |
painCave.isFatal = 0; |
| 56 |
+ |
simError(); |
| 57 |
+ |
} else { |
| 58 |
+ |
sprintf( painCave.errMsg, |
| 59 |
+ |
"Setting Lennard-Jones cutoff radius to %lf.\n" |
| 60 |
+ |
"\tThis value is larger than %lf, which is\n" |
| 61 |
+ |
"\t2.5 * bigSigma, where bigSigma is the largest\n" |
| 62 |
+ |
"\tvalue of sigma present in the simulation. This should\n" |
| 63 |
+ |
"\tnot be a problem, but could adversely effect performance.\n", |
| 64 |
+ |
LJrcut, 2.5*bigSigma); |
| 65 |
+ |
painCave.isFatal = 0; |
| 66 |
+ |
simError(); |
| 67 |
+ |
} |
| 68 |
+ |
|
| 69 |
+ |
//calc rCut and rList |
| 70 |
+ |
|
| 71 |
+ |
entry_plug->setDefaultRcut( LJrcut ); |
| 72 |
+ |
} |
| 73 |
+ |
|
| 74 |
|
void ForceFields::doForces( int calcPot, int calcStress ){ |
| 75 |
|
|
| 76 |
|
int i, isError; |
| 96 |
|
#endif |
| 97 |
|
|
| 98 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
| 99 |
+ |
// CalcForces in molecules takes care of mapping rigid body coordinates |
| 100 |
+ |
// into atomic coordinates |
| 101 |
|
entry_plug->molecules[i].calcForces(); |
| 102 |
|
} |
| 103 |
|
|
| 148 |
|
simError(); |
| 149 |
|
} |
| 150 |
|
|
| 151 |
+ |
for(i=0; i<entry_plug->n_mol; i++ ){ |
| 152 |
+ |
entry_plug->molecules[i].atoms2rigidBodies(); |
| 153 |
+ |
} |
| 154 |
+ |
|
| 155 |
+ |
|
| 156 |
|
#ifdef IS_MPI |
| 157 |
|
sprintf( checkPointMsg, |
| 158 |
|
"returned from the force calculation.\n" ); |
