diff --git a/1_alphafold/structbio2022_day01_part01.ipynb b/1_alphafold/structbio2022_day01_part01.ipynb index b8cb060..bbba865 100644 --- a/1_alphafold/structbio2022_day01_part01.ipynb +++ b/1_alphafold/structbio2022_day01_part01.ipynb @@ -192,7 +192,6 @@ "#SBATCH --cpus-per-gpu=16\n", "#SBATCH --job-name=structbio_multimer\n", "#SBATCH --time=04:00:00\n", - "#SBATCH --reservation=structbio1\n", "\n", "# LOADING CUDA (GPU) DEPENDENCIES:\n", "export CUDA_MPS_PIPE_DIRECTORY=$TMPDIR/nvidia-mps-pipe\n", diff --git a/2_moldynamics/2_equilibration/mdrun_02_nvt_heat.slrm b/2_moldynamics/2_equilibration/mdrun_02_nvt_heat.slrm index 76bafdd..0e0e09c 100644 --- a/2_moldynamics/2_equilibration/mdrun_02_nvt_heat.slrm +++ b/2_moldynamics/2_equilibration/mdrun_02_nvt_heat.slrm @@ -4,7 +4,6 @@ #SBATCH --cpus-per-gpu=16 #SBATCH --mem=16G #SBATCH --partition=ampere_gpu -#SBATCH --reservation=structbio2 #SBATCH --time=00:10:00 #SBATCH --job-name=nvt_heat #SBATCH -o %x.o%j diff --git a/2_moldynamics/2_equilibration/mdrun_03_npt_equi.slrm b/2_moldynamics/2_equilibration/mdrun_03_npt_equi.slrm index 072c7e6..2da183a 100644 --- a/2_moldynamics/2_equilibration/mdrun_03_npt_equi.slrm +++ b/2_moldynamics/2_equilibration/mdrun_03_npt_equi.slrm @@ -4,7 +4,6 @@ #SBATCH --cpus-per-gpu=16 #SBATCH --mem=16G #SBATCH --partition=ampere_gpu -#SBATCH --reservation=structbio2 #SBATCH --time=00:10:00 #SBATCH --job-name=npt_equi #SBATCH -o %x.o%j diff --git a/2_moldynamics/3_production/mdrun.slrm b/2_moldynamics/3_production/mdrun.slrm index 22f535e..cb1fa9f 100644 --- a/2_moldynamics/3_production/mdrun.slrm +++ b/2_moldynamics/3_production/mdrun.slrm @@ -4,7 +4,7 @@ #SBATCH --cpus-per-gpu=12 #SBATCH --mem=12G #SBATCH --partition=pascal_gpu -#SBATCH --time=24:00:00 +#SBATCH --time=48:00:00 #SBATCH --job-name=npt_pme #SBATCH -o %x.o%j