Amber is a suite of biomolecular simulation programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. The Amber software suite is divided into two parts: AmberTools22, a collection of freely available and Amber22, which is centered around the pmemd simulation program.
Official website : https://ambermd.org/index.php
updated : 3 Mar 5 May 2023
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Available versionAmber22 is available on Lanta which can be accessed by module load Amber/2022-CrayGNUcpeGNU-CUDA-11.47. Running MD simulations in Amber22 is also supported by GPU acceleration.
Version | Module name |
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22 | Amber/2022-CrayGNUcpeGNU-CUDA-11.47 |
The input files for running Amber22 can be studied from https://ambermd.org/tutorials/. The example input file for Amber can be found at /project/common/Amber/Example/
2. Job submission scriptcreate a script using vi submit.sh command and specify the following details depending on computational resources you want to use.
2.1 Run Amber on CPU node| Code Block |
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#!/bin/bash -l
#SBATCH -p compute #specific# specific partition
#SBATCH -N 1 #specify number# specific no. of nodenodes
#SBATCH --ntasks-per-node=32128 #specify# numberspecific ofMPI tasks
per node
#SBATCH --time=24:00:00 #job # job time limit <hr:min:sec>
#SBATCH -A ltXXXXXX # #accountproject nameaccount
#SBATCH -J AMBERAmber-job run #job_name module purge # job name
module purge #purge all module
module load Amber/2022-CrayGNUcpeGNU-CUDA-11.4
##Extra Modules load due to MPI issue
module load craype-network-ucx
module swap cray-mpich cray-mpich-ucx
module load libfabric/1.15.0.0
# Extra setting due to MPI issue
export UCX_TLS=all
export UCX_WARN_UNUSED_ENV_VARS=n
7
WORKDIR=$SLURM_SUBMIT_DIR
######################################################
cd $WORKDIR
srun pmemd.MPI -O -i min1.inmdin -o min1.outmdout -p *.top -c *.crd -ref *.crd -r min1.restrt
srun pmemd.MPI -O -i min2.in -o min2.out -p *.top -c min1.restrt -ref min1.restrt -r min2.restrt
srun pmemd.MPI -O -i md1.in -o md1.out -p *.top -c min2.restrt -ref min2.restrt -r md1.restrt -x md1.nc -v mdvel
srun pmemd.MPI -O -i md2.in -o md2.out -p *.top -c md1.restrt -ref md1.restrt -r md2.restrt -x md2.nc -v mdvel
srun pmemd.MPI -O -i md3.in -o md3.out -p *.top -c md2.restrt -ref md2.restrt -r md3.restrt -x md3.nc -v mdvel
for ((i=4;i<6;i++)); do
j=$((i-1))
srun pmemd.MPI -O -i md${i}.in -o md${i}.out -p *.top -c md${j}.restrt -ref md${j}.restrt -r md${i}.restrt -x md${i}.nc -v mdvel
done
prmtop -c inpcrd |
The script above using compute partition (-p compute), 1 node (-N 1) with 32 128 tasks per node (--ntasks-per-node=32128). The account is set to ltXXXXXX (-A ltXXXXXX) that is subjected to change to your own account. The wall-time limit is set to 2 hours 24:00:00 (the maximum time limit is 5 days -t 5-00:00:00).
2.2 Run Amber on GPU node2.2.1 Single gpu| Code Block |
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#!/bin/bash -l
#SBATCH -p gpu # #specifyspecific partition
#SBATCH -N 1 #specify number of node #SBATCH# -nspecific 2no. of nodes
#SBATCH --ntasks-per-node=1 # #specify number of tasks specific MPI tasks
#SBATCH -G 1 2 #specify number of# gpusspecific (mustno. matchof #tasks)GPUs
#SBATCH --time=524:00:00 # #jobjob time limit <hr:min:sec>
#SBATCH -A ltXXXXXX #account name # project account
#SBATCH -J AMBERAmber-gpurun #job name module purge# job name
module purge #purge all module
module load Amber/2022-CrayGNUcpeGNU-CUDA-11.47
##Extra Modules load due to MPI issue
module load craype-network-ucx
module swap cray-mpich cray-mpich-ucx
module load libfabric/1.15.0.0
# Extra setting due to MPI issue
export UCX_TLS=all
export UCX_WARN_UNUSED_ENV_VARS=n
WORKDIR=$SLURM_SUBMIT_DIR
######################################################
# nothing should need changed below here to run unless you do not
cd $WORKDIR
srun pmemd.cuda -O -i min1.in -o min1.out -p *.top -c *.crd -ref *.crd -r min1.restrt
srun pmemd.cuda -O -i min2.in -o min2.out -p *.top -c min1.restrt -ref min1.restrt -r min2.restrt
srun pmemd.cuda.MPI -O -i md1.in -o md1.out -p *.top -c min2.restrt -ref min2.restrt -r md1.restrt -x md1.nc -v mdvel
srun pmemd.cuda.MPI -O -i md2.in -o md2.out -p *.top -c md1.restrt -ref md1.restrt -r md2.restrt -x md2.nc -v mdvel
srun pmemd.cuda.MPI -O -i md3.in -o md3.out -p *.top -c md2.restrt -ref md2.restrt -r md3.restrt -x md3.nc -v mdvel
for ((i=4;i<6;i++)); do
j=$((i-1))
WORKDIR=$SLURM_SUBMIT_DIR
######################################################
cd $WORKDIR
srun pmemd.cuda -O -i mdin -o mdout -p prmtop -c inpcrd
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The script above request for GPU partition (-p gpu), 1 node (-N 1), 1 tasks (--ntasks-per-node=1) and 1 GPU cards -G 1.
2.2.2 Multiple gpus| Code Block |
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#!/bin/bash -l
#SBATCH -p gpu # specific partition
#SBATCH -N 1 # specific no. of nodes
#SBATCH --ntasks-per-node=2 # specific MPI tasks
#SBATCH -G 2 # specific no. of GPUs
#SBATCH --time=24:00:00 # job time limit <hr:min:sec>
#SBATCH -A ltXXXXXX # project account
#SBATCH -J Amber-run # job name
module purge #purge all module
module load Amber/2022-cpeGNU-CUDA-11.7
WORKDIR=$SLURM_SUBMIT_DIR
######################################################
cd $WORKDIR
srun pmemd.cuda.MPI -O -i md${i}.inmdin -o md${i}.outmdout -p *.topprmtop -c md${j}.restrt -ref md${j}.restrt -r md${i}.restrt -x md${i}.nc -v mdvel
done
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| Note |
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Please make sure that the number of tasks ( -n -ntasks-per-node ) must match the number of GPU cards ( -G ). |
| Info |
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There is no significant scaling for running Amber on multiple GPUs over single GPU. |
3. Job submissionusing sbatch submit.sh command to submit the job to the queuing system.
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