CPMD is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
CPMD 4.1 version is installed in the HPC systems. To submit CPMD jobs, login to any of the login nodes, change to your working directory and create a job submission script using the following template (lsf_script):

#!/bin/bash
#BSUB -o cpmdjob1.eo
#BSUB -J cpmdjob1
#BSUB -q parallel    (or: parallel8) 
#BSUB -n 12 (or 24, 36, 48;  for parallel8, use 8, 16, 24, 32) 

module load xe_2015

mpirun -np ${LSB_DJOB_NUMPROC} -f ${LSB_DJOB_HOSTFILE} cpmd.x cpumdjob1.inp  > cpmdjob1.out

and submit your jobs using this command:

bsub < lsf_script

Please feedback problems to ccehpc@nus.edu.sg.