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" ); |