224 |
|
double *Fy = new double[c_natoms]; |
225 |
|
double *Fz = new double[c_natoms]; |
226 |
|
|
227 |
+ |
int time; |
228 |
+ |
|
229 |
|
double dt = entry_plug->dt; |
230 |
|
double runTime = entry_plug->run_time; |
231 |
|
double sampleTime = entry_plug->sampleTime; |
259 |
|
tStats->velocitize(); |
260 |
|
} |
261 |
|
|
262 |
+ |
dump_out->writeDump( 0.0 ); |
263 |
+ |
e_out->writeStat( 0.0 ); |
264 |
+ |
|
265 |
|
if( c_is_constrained ){ |
266 |
|
for(i = 0; i < n_loops; i++){ |
267 |
|
|
345 |
|
c_atoms[j]->set_vy(Vy[j]); |
346 |
|
c_atoms[j]->set_vz(Vz[j]); |
347 |
|
} |
348 |
+ |
|
349 |
+ |
time = i + 1; |
350 |
|
|
351 |
|
if( entry_plug->setTemp ){ |
352 |
< |
if( !(i % vel_n) ) tStats->velocitize(); |
352 |
> |
if( !(time % vel_n) ) tStats->velocitize(); |
353 |
|
} |
354 |
< |
if( !(i % sample_n) ) dump_out->writeDump( i * dt ); |
355 |
< |
if( !(i % status_n) ) e_out->writeStat( i * dt ); |
349 |
< |
|
354 |
> |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
355 |
> |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
356 |
|
} |
357 |
|
} |
358 |
|
else{ |
376 |
|
|
377 |
|
move_b( dt ); |
378 |
|
|
379 |
+ |
time = i + 1; |
380 |
+ |
|
381 |
|
if( entry_plug->setTemp ){ |
382 |
< |
if( !(i % vel_n) ) tStats->velocitize(); |
382 |
> |
if( !(time % vel_n) ) tStats->velocitize(); |
383 |
|
} |
384 |
< |
if( !(i % sample_n) ) dump_out->writeDump( i * dt ); |
385 |
< |
if( !(i % status_n) ) e_out->writeStat( i * dt ); |
384 |
> |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
385 |
> |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
386 |
|
} |
387 |
|
} |
388 |
|
|