Update qchem.md #686
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Update slurm script and add BrianQC contents.
yandthj
requested changes
Oct 1, 2024
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| A large number of example Q-Chem input examples are available in `/nopt/nrel/apps/q-chem/<version>/samples`. | ||
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| ## Running BrianQC | ||
| BrianQC is the GPU version of Q-Chem and can perform Q-Chem calculations on GPUs, which is significantly faster for some larger ab initio jobs. BrianQC uses the same input file as Q-Chem. To run BrianQC, please make the following changes to the sample Slurm scipt above: | ||
| 1. Add this line in the header section: "#SBATCH --gres=gpu:1" |
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If only using 1 GPU, would you recommend removing --exclusive and changing the number of cores, so that the job isn't charged for the full node and 3 GPUs aren't idle? For GPU jobs, RAM also needs to be requested.
sinolonghai
commented
Nov 8, 2024
yandthj
requested changes
Dec 16, 2024
| # Load the Q-Chem environment | ||
| module load brianqc | ||
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| if [ -e /dev/nvme0n1 ]; then |
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All GPU nodes have local disk so this check shouldn't be necessary
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Update slurm script and add BrianQC contents.