# CPU/GPU conservation of energy test case

This tests conservation of energy of a 4-point-OPC water box with a
small nitroxide molecule using pmemd.MPI and pmemd.CUDA. When run with
pmemd.CUDA, the system heats up about 15 K over 50 ns.  When run with
pmemd.MPI, there is no obvious heating.

## Files

prod.mdin: mdin file
pDTO.parm7: parameter-topology file
pDTO.ncrst: restart file.  COM motion has been removed on the previous
            time step
pDTO.restrain: Torsion restraint file
cpu-pbs.qsub: PBS/Torque batch file for pmemd.cpu. This is specific to our cluster.
gpu-pbs.qsub: PBS/Torque batch file for pmemd.gpu. This is specific to our cluster.
cpu.sh: generic pmemd.cpu script.
gpu.sh: generic pmemd.gpu script.
cpu-temperature.pdf: plot of the temperature from a 24-core pmemd.cpu run.
gpu-temperature.pdf: plot of the temperature from a Titan X pmemd.gpu run.
