jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

need to apply fix_modify already in fix grem constructor

This commit is contained in:
Axel Kohlmeyer 2016-11-16 13:52:27 -05:00
parent 705f66aaee
commit f617993944
1 changed files with 11 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
src/USER-MISC/fix_grem.cpp
View File

@ -56,6 +56,8 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
extscalar = 1;
extvector = 1;
scale_grem = 1.0;
// tbath - temp of bath, the same as defined in thermostat
lambda = force->numeric(FLERR,arg[3]);
@ -131,6 +133,15 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
modify->add_compute(3,newarg);
delete [] newarg;
int ifix = modify->find_fix(id_npt);
if (ifix < 0)
error->all(FLERR,"Fix id for npt fix does not exist");
Fix *npt = modify->fix[ifix];
char *modargs[2];
modargs[0] = (char *) "press";
modargs[1] = id_press;
npt->modify_param(2,modargs);
}
/* ---------------------------------------------------------------------- */
@ -188,7 +199,6 @@ void FixGrem::init()
if (ifix < 0)
error->all(FLERR,"Fix id for npt fix does not exist");
Fix *npt = modify->fix[ifix];
double *t_start = (double *)npt->extract("t_start",ifix);
double *t_stop = (double *)npt->extract("t_stop",ifix);
if ((t_start != NULL) && (t_stop != NULL) && (ifix == 0)) {
@ -214,11 +224,6 @@ void FixGrem::init()
error->all(FLERR,"Unsupported pressure settings in fix npt");
} else
error->all(FLERR,"Problem extracting target pressure from fix npt");
char *modargs[2];
modargs[0] = (char *) "press";
modargs[1] = id_press;
npt->modify_param(2,modargs);
}
/* ---------------------------------------------------------------------- */