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changes.mady.by.user Cristian Di Pietrantonio

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changes.mady.by.user Sarah Beecroft

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Code Block
languagebash
themeEmacs
titleListing 1. Example specifying 16 MPI tasks distributed between 8 nodes
linenumberstrue
#!/bin/bash --login
#SBATCH --nodes=8
#SBATCH --exclusive
#SBATCH --time=00:30:00
#SBATCH --account=[your-account]
 #SBATCH --cpus-per-task=64

module load namd/2.14
 
srun --export=ALL -n 16 -N 8 --threads-per-core=1 --cpu_bind=sockets -c 64 namd2 +ofi_runtime_tcp +ppn 63 +pemap 1-63,65-127 +commap 0,64 config_input


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Column
width900px


Code Block
languagebash
themeEmacs
titleListing 2. Example specifying 576 tasks with 12 tasks per node
linenumberstrue
#!/bin/bash -l
#SBATCH --time=06:00:00
#SBATCH --nodes=4
#SBATCH --exclusive
#SBATCH --account=[your-account]
#SBATCH --cpus-per-task=16

module load namd/2.14
srun --export=ALL -n 32 -N 4 --cpu_bind=rank_ldom -c 16 --threads-per-core=1 namd2 +ofi_runtime_tcp +ppn 15 +pemap 1-15,17-31,33-47,49-63,65-79,81-95,97-111,113-127 +commap 0,16,32,48,64,80,96,112 config_input


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