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Table des matières
Amber on Jean Zay
Introduction
Amber is a suite of biomolecular simulation programs.
Useful links
Available versions
Version | Modules to load |
---|---|
20 MPI, CUDA | amber/20-mpi-cuda |
22 MPI, CUDA | amber/22-mpi-cuda |
22 MPI, CUDA + AmberTools 23 | amber/22-AmberTools23-mpi-cuda |
pmemd variants available
- pmemd : OpenMP CPU version
- pmemd.MPI : MPI CPU version
- pmemd.cuda/pmemd.cuda_SPFP : mixed-precision OpenMP, Single GPU version
- pmemd.cuda_SPFP.MPI : mixed-precision MPI, Single GPU version
- pmemd.cuda_DPFP : double-precision OpenMP, Single-GPU version
- pmemd.cuda_DPFP.MPI : double-precision MPI, Multi-GPU version
Example of usage on the GPU partition
Submission script for the single GPU version
- pmemd_monogpu.slurm
#!/bin/bash #SBATCH --nodes=1 # 1 node is used #SBATCH --ntasks-per-node=1 # 4 MPI tasks #SBATCH --cpus-per-task=10 # Number of OpenMP threads per MPI task #SBATCH --gres=gpu:1 # Number of GPUs per node #SBATCH --hint=nomultithread # Disable hyperthreading #SBATCH --job-name=pmemd # Jobname #SBATCH --output=%x.%j # Standard output file (%x is the job name, %j is the job number) #SBATCH --error=%x.%j # Standard error file #SBATCH --time=10:00:00 # Expected runtime HH:MM:SS (max 100h for V100, 20h for A100) ## ## Please, refer to comments below for ## more information about these 4 last options. ##SBATCH --account=<account>@v100 # To specify gpu accounting: <account> = echo $IDRPROJ ##SBATCH --partition=<partition> # To specify partition (see IDRIS web site for more info) ##SBATCH --qos=qos_gpu-dev # Uncomment for job requiring less than 2 hours ##SBATCH --qos=qos_gpu-t4 # Uncomment for job requiring more than 20h (up to 16 GPU, V100 only) # Cleans out the modules loaded in interactive and inherited by default module purge # Load needed modules module load amber/20-mpi-cuda pmemd.cuda -O -i prod.in -o prod.out -p sys.prmtop -c sys.rst \ -r sys.rst -ref sys.inpcrd -x sys.mdcrd