From c0a9bd00ca20649e17e0e05eb1a18f4fd8e6890b Mon Sep 17 00:00:00 2001 From: David Bickel Date: Tue, 21 Nov 2023 16:24:12 +0100 Subject: [PATCH 1/3] Remove reservations from course: Nov2023 --- 2_moldynamics/2_equilibration/mdrun_02_nvt_heat.slrm | 1 - 2_moldynamics/2_equilibration/mdrun_03_npt_equi.slrm | 1 - 2 files changed, 2 deletions(-) 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 From 1c5b585c9edd03d48a30bd8a676f076cfd90797a Mon Sep 17 00:00:00 2001 From: David Bickel Date: Tue, 21 Nov 2023 16:24:48 +0100 Subject: [PATCH 2/3] Increase walltime limit --- 2_moldynamics/3_production/mdrun.slrm | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 48e8ae74e3af244ea6873e7c7168d648e3e67b30 Mon Sep 17 00:00:00 2001 From: David Bickel Date: Tue, 21 Nov 2023 16:26:53 +0100 Subject: [PATCH 3/3] Remove reservations from course: Nov2023 --- 1_alphafold/structbio2022_day01_part01.ipynb | 1 - 1 file changed, 1 deletion(-) 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",