NWChem is a chemistry application designed to handle a wide variety of scientific problems and simulation modes.
It aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
| CPUs | GPUs | Operating Systems | ROCm™ Driver | Container Runtimes |
|---|---|---|---|---|
| X86_64 CPU(s) | AMD Instinct MI200 GPU(s) AMD Instinct MI100 GPU(s) AMD Instinct MI50 GPU(s) |
Ubuntu RHEL SLES |
ROCm 5.3.0 | Docker Engine Singularity |
For ROCm installation procedures and validation checks, see:
docker pull amdih/nwchem:7.0.2.amd1
docker run --rm -it \
--device /dev/dri \
--device /dev/kfd \
--security-opt seccomp=unconfined \
-w /tmp \
amdih/nwchem:7.0.2.amd1 /bin/bash
docker run --rm -it \
--device /dev/dri \
--device /dev/kfd \
--security-opt seccomp=unconfined \
-w /tmp \
amdih/nwchem:7.0.2.amd1 <NWChem Command>
singularity pull nwchem.sif docker://amdih/nwchem:7.0.2.amd1
singularity shell --no-home --writable-tmpfs ./nwchem.sif
singularity run --no-home --writable-tmpfs ./nwchem.sif <NWChem Command>
There are 3 "water" benchmarks of NWChem i.e. w3, w5 and w7.
These benchmarks can be run with the run-benchmark script bundled in the /opt/nwchem/ folder.
Water w3
run-benchmark w3 --ngpus #
Water w5
run-benchmark w5 --ngpus #
Water w7
run-benchmark w7 --ngpus #
Replace the # with the number of GPUs to be used.
To run any of the examples, use the following format:
OMP_NUM_THREADS=8 mpirun --report-bindings -np 1 nwchem /opt/nwchem/gpu/water/w3/w3_1gpu.nw
Your access and use of this application is subject to the terms of the applicable component-level license identified below. To the extent any subcomponent in this container requires an offer for corresponding source code, AMD hereby makes such an offer for corresponding source code form, which will be made available upon request. By accessing and using this application, you are agreeing to fully comply with the terms of this license. If you do not agree to the terms of this license, do not access or use this application.
The application is provided in a container image format that includes the following separate and independent components:
| Package | License | URL |
|---|---|---|
| Ubuntu | Creative Commons CC-BY-SA Version 3.0 UK License | Ubuntu Legal |
| CMAKE | OSI-approved BSD-3 clause | CMake License |
| OpenMPI | BSD 3-Clause | OpenMPI License OpenMPI Dependencies Licenses |
| OpenUCX | BSD 3-Clause | OpenUCX License |
| ROCm | Custom/MIT/Apache V2.0/UIUC OSL | ROCm Licensing Terms |
| NWChem | ECL-2.0 | NWChem NWChem License |
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