forked from lijiext/lammps
Merge pull request #527 from dstelter92/master
Added compute_scalar to fix_grem
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@ -18,14 +18,14 @@ read_data ${rep}/lj.data
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#dump dump all xyz 1000 ${rep}/dump.xyz
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thermo 10
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thermo_style custom step temp pe etotal press vol
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timestep 1.0
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fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
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fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
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thermo_modify press fxgREM_press
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temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
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thermo 10
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thermo_style custom step temp f_fxgREM pe etotal press vol
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thermo_modify press fxgREM_press
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timestep 1.0
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temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
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#write_data ${rep}/lj-out.data
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@ -50,11 +50,8 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
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if (narg < 7) error->all(FLERR,"Illegal fix grem command");
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scalar_flag = 1;
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vector_flag = 1;
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size_vector = 3;
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extscalar = 0;
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global_freq = 1;
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extscalar = 1;
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extvector = 1;
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scale_grem = 1.0;
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@ -282,6 +279,13 @@ void FixGrem::post_force(int vflag)
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pe->addstep(update->ntimestep+1);
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}
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/* ---------------------------------------------------------------------- */
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double FixGrem::compute_scalar()
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{
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return tbath / scale_grem;
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}
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/* ----------------------------------------------------------------------
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extract scale factor
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------------------------------------------------------------------------- */
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@ -34,6 +34,7 @@ class FixGrem : public Fix {
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void min_setup(int);
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void post_force(int);
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void *extract(const char *, int &);
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double compute_scalar();
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double scale_grem,lambda,eta,h0;
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int pressflag;
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