Tally works and example readmes addes

examples/gjf/README.md

@@ -0,0 +1,13 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi -in.argon -out.argon
+```
+
+## Required LAMMPS packages: MOLECULE package

examples/python/gjf_python/README.md

@@ -0,0 +1,18 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat.
+The script will vary the timestep and write thermodynamic output to screen.
+This script has True/False options to change how you would like to dump/write your output.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP python gjf.py
+```
+
+## Required LAMMPS packages: MOLECULE package
+## LAMMPS COMPILE MODE: SHLIB
+## LAMMPS OPTIONAL INSTALL: make install-python
+## Required Python packages: mpi4py 

src/fix_langevin.cpp

@@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-    //int mem = 6*atom->nmax*sizeof(double);
-    //if (hsflag) mem += 3*atom->nmax*sizeof(double);
-//
-    //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
-    //comm->maxexchange_fix += MAX(1000, mem);
 
     nvalues = 3;
     grow_arrays(atom->nmax);