NAMD

NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. Simulation preparation and analysis is integrated into the VMD visualization package.

Installation

NAMD is installed by our software team and is available as a module. If a new version is required or if for some reason you need to do your own installation, please contact Technical support. You can also ask for details of how our NAMD modules were compiled.

Environment modules

The latest version of NAMD is 2.14 and it has been installed on all clusters. We recommend users run the newest version.

Older versions 2.13 and 2.12 are also available.

To run jobs that span nodes, use UCX.

Submission scripts

Please refer to the Running jobs page for help on using the SLURM workload manager.

Serial and threaded jobs

Below is a simple job script for a serial simulation (using only one core). You can increase the number for --cpus-per-task to use more cores, up to the maximum number of cores available on a cluster node.

File : serial_namd_job.sh

#!/bin/bash
#
#SBATCH --cpus-per-task=1
#SBATCH --mem 2048            # memory in Mb, increase as needed    
#SBATCH -o slurm.%N.%j.out    # STDOUT file
#SBATCH -t 0:05:00            # time (D-HH:MM), increase as needed
#SBATCH --account=def-specifyaccount

module load StdEnv/2020
module load namd-multicore/2.14
namd2 +p$SLURM_CPUS_PER_TASK  +idlepoll apoa1.namd

Parallel CPU jobs

MPI jobs

NOTE: MPI should not be used. Instead use UCX.

Verbs jobs

NOTE: For NAMD 2.14, use UCX. Instructions below apply only to NAMD versions 2.13 and 2.12.

These provisional instructions will be refined further once this configuration can be fully tested on the new clusters. This example uses 64 processes in total on 2 nodes, each node running 32 processes, thus fully utilizing its 32 cores. This script assumes full nodes are used, thus ntasks-per-node should be 32 (on Graham). For best performance, NAMD jobs should use full nodes.

NOTES:

• Verbs versions will not run on Cedar because of its different interconnect; use the MPI version instead.
• Verbs versions will not run on Béluga either because of its incompatible infiniband kernel drivers; use the UCX version instead.

File : verbs_namd_job.sh

#!/bin/bash
#
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=32
#SBATCH --mem=0            # memory per node, 0 means all memory
#SBATCH -o slurm.%N.%j.out    # STDOUT
#SBATCH -t 0:05:00            # time (D-HH:MM)
#SBATCH --account=def-specifyaccount

NODEFILE=nodefile.dat
slurm_hl2hl.py --format CHARM > $NODEFILE
P=$SLURM_NTASKS

module load namd-verbs/2.12
CHARMRUN=`which charmrun`
NAMD2=`which namd2`
$CHARMRUN ++p $P ++nodelist $NODEFILE  $NAMD2  +idlepoll apoa1.namd

UCX jobs

This example uses 80 processes in total on 2 nodes, each node running 40 processes, thus fully utilizing its 80 cores. This script assumes full nodes are used, thus ntasks-per-node should be 40 (on Béluga). For best performance, NAMD jobs should use full nodes.

NOTE: UCX versions should work on all clusters.

File : ucx_namd_job.sh

#!/bin/bash
#
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40
#SBATCH --mem=0            # memory per node, 0 means all memory
#SBATCH -o slurm.%N.%j.out    # STDOUT
#SBATCH -t 0:05:00            # time (D-HH:MM)
#SBATCH --account=def-specifyaccount

module load StdEnv/2020 namd-ucx/2.14
srun --mpi=pmi2 namd2 apoa1.namd

OFI jobs

NOTE: OFI versions will run ONLY on Cedar because of its different interconnect. There have been some issues with OFI so it is better to use UCX.

File : ucx_namd_job.sh

#!/bin/bash
#SBATCH --account=def-specifyaccount
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=32
#SBATCH -t 0:05:00            # time (D-HH:MM)
#SBATCH --mem=0            # memory per node, 0 means all memory
#SBATCH -o slurm.%N.%j.out    # STDOUT

module load StdEnv/2020 namd-ofi/2.14
srun --mpi=pmi2 namd2 stmv.namd

Single GPU jobs

This example uses 8 CPU cores and 1 P100 GPU on a single node.

File : multicore_gpu_namd_job.sh

#!/bin/bash

#SBATCH --cpus-per-task=8 
#SBATCH --mem=2048            
#SBATCH --time=0:15:00
#SBATCH --gpus-per-node=p100:1
#SBATCH --account=def-specifyaccount

module load StdEnv/2020
module load cuda/11.0
module load namd-multicore/2.14
namd2 +p$SLURM_CPUS_PER_TASK  +idlepoll apoa1.namd

Parallel GPU jobs

UCX GPU jobs

This example is for Béluga and it assumes that full nodes are used, which gives best performance for NAMD jobs. It uses 8 processes in total on 2 nodes, each process(task) using 10 threads and 1 GPU. This fully utilizes Béluga GPU nodes which have 40 cores and 4 GPUs per node. Note that 1 core per task has to be reserved for a communications thread, so NAMD will report that only 72 cores are being used but this is normal.

To use this script on other clusters, please look up the specifications of their available nodes and adjust --cpus-per-task and --gpus-per-node options accordingly.

NOTE: UCX can be used on all clusters.

File : ucx_namd_job.sh

#!/bin/bash

#SBATCH --nodes=2
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=10 # number of threads per task (process)
#SBATCH --gpus-per-node=v100:4
#SBATCH --mem=0            # memory per node, 0 means all memory
#SBATCH --time=0:15:00
#SBATCH --account=def-specifyaccount

module load StdEnv/2020  intel/2020.1.217  cuda/11.0 namd-ucx-smp/2.14
NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 )
srun --cpus-per-task=$SLURM_CPUS_PER_TASK --mpi=pmi2 namd2 ++ppn $NUM_PES apoa1.namd

OFI GPU jobs

NOTE: OFI versions will run ONLY on Cedar because of its different interconnect. There have been some issues with OFI, so it is better to use UCX.

File : ucx_namd_job.sh

#!/bin/bash
#SBATCH --account=def-specifyaccount
#SBATCH --ntasks 8            # number of tasks
#SBATCH --nodes=2
#SBATCH --cpus-per-task=6
#SBATCH --gpus-per-node=p100:4
#SBATCH -t 0:05:00            # time (D-HH:MM)
#SBATCH --mem=0            # memory per node, 0 means all memory

module load StdEnv/2020 cuda/11.0 namd-ofi-smp/2.14
NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 )
srun --cpus-per-task=$SLURM_CPUS_PER_TASK --mpi=pmi2 namd2 ++ppn $NUM_PES stmv.namd

Verbs-GPU jobs

NOTE: For NAMD 2.14, use UCX GPU on all clusters. Instructions below apply only to NAMD versions 2.13 and 2.12.

This example uses 64 processes in total on 2 nodes, each node running 32 processes, thus fully utilizing its 32 cores. Each node uses 2 GPUs, so job uses 4 GPUs in total. This script assumes full nodes are used, thus ntasks-per-node should be 32 (on Graham). For best performance, NAMD jobs should use full nodes.

NOTE: Verbs versions will not run on Cedar because of its different interconnect.

File : verbsgpu_namd_job.sh

#!/bin/bash
#
#SBATCH --ntasks 64            # number of tasks
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=32
#SBATCH --mem 0            # memory per node, 0 means all memory
#SBATCH --gpus-per-node=p100:2
#SBATCH -o slurm.%N.%j.out    # STDOUT
#SBATCH -t 0:05:00            # time (D-HH:MM)
#SBATCH --account=def-specifyaccount

slurm_hl2hl.py --format CHARM > nodefile.dat
NODEFILE=nodefile.dat
OMP_NUM_THREADS=32
P=$SLURM_NTASKS

module load cuda/8.0.44
module load namd-verbs-smp/2.12
CHARMRUN=`which charmrun`
NAMD2=`which namd2`
$CHARMRUN ++p $P ++ppn $OMP_NUM_THREADS ++nodelist $NODEFILE  $NAMD2  +idlepoll apoa1.namd

Performance and benchmarking

A team at ACENET has created a Molecular Dynamics Performance Guide for Alliance clusters. It can help you determine optimal conditions for AMBER, GROMACS, NAMD, and OpenMM jobs. The present section focuses on NAMD performance.

Here is an example of how you should conduct benchmarking of NAMD. Performance of NAMD will be different for different systems you are simulating, depending especially on the number of atoms in the simulation. Therefore, if you plan to spend a significant amount of time simulating a particular system, it would be very useful to conduct the kind of benchmarking shown below. Collecting and providing this kind of data is also very useful if you are applying for a RAC award.

For a good benchmark, vary the number of steps so that your system runs for a few minutes, and that timing information is collected in reasonable time intervals of at least a few seconds. If your run is too short, you might see fluctuations in your timing results.

The numbers below were obtained for the standard NAMD apoa1 benchmark. The benchmarking was conducted on the Graham cluster, which has CPU nodes with 32 cores and GPU nodes with 32 cores and 2 GPUs. Performing the benchmark on other clusters will have to take account of the different structure of their nodes.

In the results shown in the first table below, we used NAMD 2.12 from the verbs module. Efficiency is computed from (time with 1 core) / (N * (time with N cores) ).

# cores	Wall time (s) per step	Efficiency
1	0.8313	100%
2	0.4151	100%
4	0.1945	107%
8	0.0987	105%
16	0.0501	104%
32	0.0257	101%
64	0.0133	98%
128	0.0074	88%
256	0.0036	90%
512	0.0021	77%

These results show that for this system it is acceptable to use up to 256 cores. Keep in mind that if you ask for more cores, your jobs will wait in the queue for a longer time, affecting your overall throughput.

Now we perform benchmarking with GPUs. NAMD multicore module is used for simulations that fit within 1 node, and NAMD verbs-smp module is used for runs spanning nodes.

# cores	#GPUs	Wall time (s) per step	Notes
4	1	0.0165	1 node, multicore
8	1	0.0088	1 node, multicore
16	1	0.0071	1 node, multicore
32	2	0.0045	1 node, multicore
64	4	0.0058	2 nodes, verbs-smp
128	8	0.0051	2 nodes, verbs-smp

From this table it is clear that there is no point at all in using more than 1 node for this system, since performance actually becomes worse if we use 2 or more nodes. Using only 1 node, it is best to use 1GPU/16 core as that has the greatest efficiency, but also acceptable to use 2GPU/32core if you need to get your results quickly. Since on Graham GPU nodes your priority is charged the same for any job using up to 16 cores and 1 GPU, there is no benefit from running with 8 cores and 4 cores in this case.

Finally, you have to ask whether to run with or without GPUs for this simulation. From our numbers we can see that using a full GPU node of Graham (32 cores, 2 gpus) the job runs faster than it would on 4 non-GPU nodes of Graham. Since a GPU node on Graham costs about twice what a non-GPU node costs, in this case it is more cost effective to run with GPUs. You should run with GPUs if possible, however, given that there are fewer GPU than CPU nodes, you may need to consider submitting non-GPU jobs if your waiting time for GPU jobs is too long.

NAMD 3

NAMD 3 is now available as an ALPHA release. It might offer better performance for certain system configurations.

To use it, you can download the binary from the NAMD website and modify it so it can run on Alliance systems, like this (change alpha version as needed):

tar xvfz NAMD_3.0alpha11_Linux-x86_64-multicore-CUDA-SingleNode.tar.gz 
cd NAMD_3.0alpha11_Linux-x86_64-multicore-CUDA
setrpaths.sh  --path .

After this the namd3 executable located in that directory will be linked to the correct libraries on our systems. You can then submit a GPU job that uses that executable.

For best performance, we recommend adding the following keyword to the configuration file:

CUDASOAintegrate on

Please see the NAMD 3.0 Alpha web page for more on this parameter and related changes in NAMD 3.

References

• Downloads: http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD -- Registration is required to download the software.
• NAMD Users's guide for version 2.12
• NAMD version 2.12 release notes
• Tutorials: http://www.ks.uiuc.edu/Training/Tutorials/

Message Passing Interface

Resource Allocation Competition