diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000..e285ab8510 --- /dev/null +++ b/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 diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md new file mode 100644 index 0000000000..707289f02d --- /dev/null +++ b/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 diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 33f5c3d2d9..bfd170262e 100644 --- a/src/fix_langevin.cpp +++ b/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);