15 |
|
|
16 |
|
#ifdef IS_MPI |
17 |
|
double tempBig = bigSigma; |
18 |
< |
MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
18 |
> |
MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
19 |
> |
MPI_COMM_WORLD); |
20 |
|
#endif //is_mpi |
21 |
|
|
22 |
|
//calc rCut and rList |
23 |
|
|
24 |
< |
entry_plug->rCut = 2.5 bigSigma; |
24 |
> |
entry_plug->rCut = 2.5 * bigSigma; |
25 |
|
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
26 |
|
entry_plug->rCut = entry_plug->box_x / 2.0; |
27 |
|
if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
41 |
|
double* trq; |
42 |
|
double* tau; |
43 |
|
double* A; |
44 |
< |
double* u_l; |
44 |
> |
double* u_l;; |
45 |
> |
DirectionalAtom* dAtom; |
46 |
|
|
47 |
+ |
double ut[3]; |
48 |
|
|
49 |
+ |
//u_l = new double[entry_plug->n_atoms]; |
50 |
+ |
|
51 |
|
short int passedCalcPot = (short int)calcPot; |
52 |
|
short int passedCalcStress = (short int)calcStress; |
53 |
|
|
54 |
|
// forces are zeroed here, before any are acumulated. |
55 |
|
// NOTE: do not rezero the forces in Fortran. |
56 |
|
|
57 |
+ |
|
58 |
|
for(i=0; i<entry_plug->n_atoms; i++){ |
59 |
|
entry_plug->atoms[i]->zeroForces(); |
60 |
+ |
|
61 |
+ |
// if( entry_plug->atoms[i]->isDirectional() ){ |
62 |
+ |
// dAtom = (DirectionalAtom *)entry_plug->atoms[i]; |
63 |
+ |
// dAtom->getU(ut); |
64 |
+ |
|
65 |
+ |
|
66 |
+ |
// if(dAtom->getIndex()== 1){ |
67 |
+ |
// std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] |
68 |
+ |
// << ", " << ut[2] << "\n"; |
69 |
+ |
// } |
70 |
+ |
// } |
71 |
+ |
|
72 |
|
} |
73 |
|
|
74 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
75 |
< |
entry_plug->molecules[i]->calc_forces(); |
75 |
> |
entry_plug->molecules[i].calcForces(); |
76 |
|
} |
77 |
|
|
78 |
|
frc = Atom::getFrcArray(); |
85 |
|
|
86 |
|
isError = 0; |
87 |
|
entry_plug->lrPot = 0.0; |
88 |
+ |
tau[0] = 0.0; |
89 |
+ |
tau[1] = 0.0; |
90 |
+ |
tau[2] = 0.0; |
91 |
+ |
|
92 |
|
|
93 |
+ |
|
94 |
|
|
95 |
|
fortranForceLoop( pos, |
96 |
|
A, |
104 |
|
&isError ); |
105 |
|
|
106 |
|
|
107 |
+ |
// delete[] u_l; |
108 |
+ |
|
109 |
|
if( isError ){ |
110 |
|
sprintf( painCave.errMsg, |
111 |
|
"Error returned from the fortran force calculation.\n" ); |