202 |
|
DumpWriter* dump_out = new DumpWriter( entry_plug ); |
203 |
|
|
204 |
|
// the first time integrate is called, the forces need to be initialized |
205 |
– |
|
205 |
|
|
206 |
|
myFF->doForces(1,1); |
207 |
|
|
225 |
|
for(i = 0; i < n_loops; i++){ |
226 |
|
|
227 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
228 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
229 |
< |
|
228 |
> |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
229 |
> |
|
230 |
|
// fill R, V, and F arrays and RATTLE in fortran |
231 |
< |
|
231 |
> |
|
232 |
|
for( j=0; j<c_natoms; j++ ){ |
233 |
< |
|
233 |
> |
|
234 |
|
Rx[j] = c_atoms[j]->getX(); |
235 |
|
Ry[j] = c_atoms[j]->getY(); |
236 |
|
Rz[j] = c_atoms[j]->getZ(); |
302 |
|
} |
303 |
|
|
304 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
305 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
306 |
< |
|
305 |
> |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
306 |
> |
|
307 |
|
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
308 |
|
myES->NoseHooverAndersonNPT( dt, |
309 |
|
tStats->getKinetic(), |
332 |
|
for(i = 0; i < n_loops; i++){ |
333 |
|
|
334 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
335 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
335 |
> |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
336 |
|
|
337 |
|
move_a( dt ); |
338 |
|
|
345 |
|
move_b( dt ); |
346 |
|
|
347 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
348 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
348 |
> |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
349 |
|
|
350 |
|
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
351 |
|
myES->NoseHooverAndersonNPT( dt, |