- #!/bin/bash
- #SBATCH --ntasks=1 --cpus-per-task=1 --gpus=1
- #SBATCH --mem-per-cpu=4000 --time=1:00:00
-
- ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21
- source $EBROOTAMBERTOOLS/amber.sh
-
- sander.quick.cuda -O -i input.in -p complex.prmtop -c coor.rst
- #!/bin/bash
- #SBATCH --ntasks=1 --cpus-per-task=1 --gpus=1
- #SBATCH --mem-per-cpu=4000 --time=1:00:00
-
- DATADIR=/home/svassili/scratch/sander-quick
-
- ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21
- source $EBROOTAMBERTOOLS/amber.sh
-
- sander.quick.cuda -O -i $DATADIR/B3LYP.in -p $DATADIR/complex_solv_PNP.prmtop -c $DATADIR/mini-QMMM_4.rst -ref $DATADIR/mini-QMMM_4.rst