AMBER16 was installed.

1.1 Example of a script witout using GPU

[username@greatwave:~] vi amber.sh
#!/bin/sh
#------ pjsub option --------#
#PJM -L rscunit=gwacsg
#PJM -L rscgrp=amber
#PJM -L vnode=1
#PJM -L vnode-core=12
#PJM -L elapse=1:00:00
#PJM -g Q99999
#PJM -j
#------- Program execution -------#
export OMP_NUM_THREADS=12
module load amber
mpirun -n 12 sander.MPI -O -i input -c inpcrd -o output

1.2 How to submit
[username@greatwave]$ pjsub amber.sh
[INFO] PJM 0000 pjsub Job 12345 submitted.


2.1 Exsample of a script with using GPU

[username@greatwave:~] vi amber_gpu.sh
#!/bin/sh
#------ pjsub option --------#
#PJM -L rscunit=gwacsg
#PJM -L rscgrp=amber_gpu
#PJM -L vnode=1
#PJM -L vnode-core=6
#PJM -L elapse=1:00:00
#PJM -x gpu_per_vnode=1
#PJM -g Q99999
#PJM -j
#------- Program execution -------#
module load amber
module load cuda/7.5
pmemd.cuda -O -i md.in -c inpcrd -o output 

2.2 How to submit
[username@greatwave]$ pjsub amber_gpu.sh
[INFO] PJM 0000 pjsub Job 12345 submitted.
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