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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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16
src/fix_temp_berendsen.cpp
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@ -33,7 +33,7 @@ enum{NOBIAS,BIAS};
FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 6) error->all("Illegal fix temp/berendsen command");
if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command");
// Berendsen thermostat should be applied every step
@ -48,7 +48,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (t_period <= 0.0) error->all("Fix temp/berendsen period must be > 0.0");
if (t_period <= 0.0) error->all(FLERR,"Fix temp/berendsen period must be > 0.0");
// create a new compute temp style
// id = fix-ID + temp, compute group = fix group
@ -95,7 +95,7 @@ void FixTempBerendsen::init()
{
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Temperature ID for fix temp/berendsen does not exist");
error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -108,7 +108,7 @@ void FixTempBerendsen::end_of_step()
{
double t_current = temperature->compute_scalar();
if (t_current == 0.0)
error->all("Computed temperature for fix temp/berendsen cannot be 0.0");
error->all(FLERR,"Computed temperature for fix temp/berendsen cannot be 0.0");
double delta = update->ntimestep - update->beginstep;
delta /= update->endstep - update->beginstep;
@ -153,7 +153,7 @@ void FixTempBerendsen::end_of_step()
int FixTempBerendsen::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
@ -164,13 +164,13 @@ int FixTempBerendsen::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temperature ID does not compute temperature");
error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
error->warning(FLERR,"Group for fix_modify temp != fix group");
return 2;
}
return 0;