NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of cores for typical simulations, however NAMD calculations are restricted to at most a single node on the JADE service.
Below is an example of a NAMD job script
#!/bin/bash #SBATCH --nodes=1 #SBATCH --ntassk-per-node=20 #SBATCH -J testNAMD #SBATCH --time=01:00:00 #SBATCH --gres=gpu:4 module load NAMD/2.12 $NAMDROOT/namd2 +p$SLURM_NTASKS_PER_NODE +setcpuaffinity +devices $CUDA_VISIBLE_DEVICES ./input.conf &> run.log
The above example utilises half the resources on a JADE node, with a requests for a single node with 20 tasks and 4 GPUs.
Because the job is run on a single node, NAMD can be started directly, thus avoiding the use of the launcher charmrun. The application is set to run on the resources allocated uwing the +p and +devices command line options. Additionally, affinity is requested using the option +setcpuaffinity.
The general recommendation is to have no more than one process per GPU in the multi-node run, allowing the full utilisation of multiple cores via multi-threading. For single node jobs, the use of multiple GPUs per process is permitted.
To read more about NAMD processing on GPUs, please visit https://www.nvidia.com/en-us/data-center/gpu-accelerated-applications/namd/ .
The latest version of the source code was used and built using OpenMPI v1.10.5a1 and GCC v4.8.4 following instructions from http://www.nvidia.com/object/gpu-accelerated-applications-namd-installation.html
Charm++ was built using:
./build charm++ verbs-linux-x86_64 gcc smp --with-production
NAMD was built using the following:
./config Linux-x86_64-g++ --charm-arch verbs-linux-x86_64-smp-gcc --with-cuda --cuda-prefix /usr/local/cuda-8.0
For the decision on the number of threads to use per node, take a look at http://www.nvidia.com/object/gpu-accelerated-applications-namd-running-jobs.html