Merge pull request #527 from dstelter92/master

Added compute_scalar to fix_grem
This commit is contained in:
sjplimp 2017-06-15 08:54:22 -06:00 committed by GitHub
commit 0a6b3f8790
7 changed files with 4115 additions and 490 deletions

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@ -18,14 +18,14 @@ read_data ${rep}/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
thermo 10
thermo_style custom step temp pe etotal press vol
timestep 1.0
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
thermo_modify press fxgREM_press
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
thermo 10
thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
timestep 1.0
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
#write_data ${rep}/lj-out.data

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@ -50,11 +50,8 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
if (narg < 7) error->all(FLERR,"Illegal fix grem command");
scalar_flag = 1;
vector_flag = 1;
size_vector = 3;
extscalar = 0;
global_freq = 1;
extscalar = 1;
extvector = 1;
scale_grem = 1.0;
@ -282,6 +279,13 @@ void FixGrem::post_force(int vflag)
pe->addstep(update->ntimestep+1);
}
/* ---------------------------------------------------------------------- */
double FixGrem::compute_scalar()
{
return tbath / scale_grem;
}
/* ----------------------------------------------------------------------
extract scale factor
------------------------------------------------------------------------- */

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@ -34,6 +34,7 @@ class FixGrem : public Fix {
void min_setup(int);
void post_force(int);
void *extract(const char *, int &);
double compute_scalar();
double scale_grem,lambda,eta,h0;
int pressflag;