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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1591 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-11 17:15:30 +00:00
parent 07c6376bcf
commit d0e374e4c3
27 changed files with 412 additions and 206 deletions
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25
src/temper.cpp
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@ -30,8 +30,6 @@
#include "output.h"
#include "thermo.h"
#include "fix.h"
#include "fix_nvt.h"
#include "fix_langevin.h"
#include "random_park.h"
#include "finish.h"
#include "timer.h"
@ -40,8 +38,6 @@
using namespace LAMMPS_NS;
#define NVT 1
#define LANGEVIN 2
// #define TEMPER_DEBUG 1
/* ---------------------------------------------------------------------- */
@ -97,10 +93,11 @@ void Temper::command(int narg, char **arg)
// fix style must be appropriate for temperature control
if (strcmp(modify->fix[whichfix]->style,"nvt") == 0) fixstyle = NVT;
else if (strcmp(modify->fix[whichfix]->style,"langevin") == 0)
fixstyle = LANGEVIN;
else error->universe_all("Tempering fix is not valid");
if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) &&
(strcmp(modify->fix[whichfix]->style,"langevin") != 0) &&
(strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) &&
(strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0))
error->universe_all("Tempering temperature fix is not valid");
// setup for long tempering run
@ -173,10 +170,7 @@ void Temper::command(int narg, char **arg)
if (narg == 7) {
double new_temp = set_temp[my_set_temp];
if (fixstyle == NVT)
((FixNVT *) modify->fix[whichfix])->reset_target(new_temp);
else if (fixstyle == LANGEVIN)
((FixLangevin *) modify->fix[whichfix])->reset_target(new_temp);
modify->fix[whichfix]->reset_target(new_temp);
}
// setup tempering runs
@ -278,11 +272,8 @@ void Temper::command(int narg, char **arg)
if (swap) {
new_temp = set_temp[partner_set_temp];
if (fixstyle == NVT)
((FixNVT *) modify->fix[whichfix])->reset_target(new_temp);
else if (fixstyle == LANGEVIN)
((FixLangevin *) modify->fix[whichfix])->reset_target(new_temp);
}
modify->fix[whichfix]->reset_target(new_temp);
}
// update my_set_temp and temp2world on every proc
// root procs update their value if swap took place