Tally works and example readmes addes

# 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

# 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 

  // 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);