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2. MMPBSA.py from amber/18-10-18.11 and amber/18.14-18.17 modules can not perform PB calculations. Use more recent amber/20 modules for this type of calculations. | 2. MMPBSA.py from amber/18-10-18.11 and amber/18.14-18.17 modules can not perform PB calculations. Use more recent amber/20 modules for this type of calculations. | ||
==Job submission== | ==Job submission examples== | ||
=== Single GPU job === <!--T:37--> | === Single GPU job === <!--T:37--> | ||
For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with cuda version < 11.4 do not work on A100 GPUs. Below is an example submission script for a single-GPU job with amber/20.12-20.15: | For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with cuda version < 11.4 do not work on A100 GPUs. Below is an example submission script for a single-GPU job with amber/20.12-20.15: | ||