Merge pull request #527 from dstelter92/master

Added compute_scalar to fix_grem

examples/USER/misc/grem/lj-temper/in.gREM-temper

@@ -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

src/USER-MISC/fix_grem.cpp

@@ -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
 ------------------------------------------------------------------------- */

src/USER-MISC/fix_grem.h

@@ -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;