From 8e99eb48ac011b8b4e38086e13fe786f9d41f590 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sun, 28 Jan 2024 11:07:48 +0100 Subject: [PATCH 1/2] 283K, 32 pairs, 20 ns --- dvc.lock | 98 ++++++++++++++--------------- main.py | 2 +- nodes/depl/ASEGeoOpt/node-meta.json | 2 +- nodes/depl/ASEMD/node-meta.json | 2 +- nodes/depl/ASEMD_1/node-meta.json | 2 +- nodes/depl/ApaxJaxMD/node-meta.json | 2 +- nodes/depl/Packmol_1/node-meta.json | 2 +- params.yaml | 6 +- submit_cpu.sh | 17 ----- submit_ehlers.sh | 14 +++++ submit_gpu.sh | 18 ------ submit_single_multi.sh | 18 ------ 12 files changed, 72 insertions(+), 111 deletions(-) delete mode 100644 submit_cpu.sh create mode 100644 submit_ehlers.sh delete mode 100644 submit_gpu.sh delete mode 100644 submit_single_multi.sh diff --git a/dvc.lock b/dvc.lock index b7e5cd3..8725b3b 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27264,7 +27264,7 @@ stages: depl_Packmol_1: box: count: - - 16 + - 32 data_ids: density: 900 pbc: true @@ -27272,16 +27272,16 @@ stages: outs: - path: nodes/depl/Packmol_1/atoms.h5 hash: md5 - md5: 7ec77fd6549c61434a9b28b7715027a8 - size: 43328 + md5: 1612f30bd68463dabd7a9324b4494cde + size: 58688 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: 4dab86e07acb5e1b620a83587ef489a4 + md5: c77a0ce20b5faa81294916b87e89be49 size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: ac2a1f78e24d4acec487ee8d320e3c86.dir - size: 28854 + md5: bf1d31702557a23f4bcc87cf3d6b957d.dir + size: 55734 nfiles: 3 depl_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name depl_ASEGeoOpt @@ -27313,16 +27313,16 @@ stages: size: 8933596 - path: nodes/depl/Packmol_1/atoms.h5 hash: md5 - md5: 7ec77fd6549c61434a9b28b7715027a8 - size: 43328 + md5: 1612f30bd68463dabd7a9324b4494cde + size: 58688 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: 4dab86e07acb5e1b620a83587ef489a4 + md5: c77a0ce20b5faa81294916b87e89be49 size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: ac2a1f78e24d4acec487ee8d320e3c86.dir - size: 28854 + md5: bf1d31702557a23f4bcc87cf3d6b957d.dir + size: 55734 nfiles: 3 params: params.yaml: @@ -27336,7 +27336,7 @@ stages: - 1 - 1 run_kwargs: - fmax: 0.05 + fmax: 0.01 outs: - path: nodes/depl/ASEGeoOpt/model_outs hash: md5 @@ -27345,12 +27345,12 @@ stages: nfiles: 1 - path: nodes/depl/ASEGeoOpt/node-meta.json hash: md5 - md5: fe39d4aaaae596691bf44639f50031f0 + md5: 028822186694af0ade1907bdfad8735e size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4 - size: 6554344 + md5: 24aabf1048de27eb00d59d305f1de0b0 + size: 238430584 depl_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD deps: @@ -27386,12 +27386,12 @@ stages: nfiles: 1 - path: nodes/depl/ASEGeoOpt/node-meta.json hash: md5 - md5: fe39d4aaaae596691bf44639f50031f0 + md5: 028822186694af0ade1907bdfad8735e size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4 - size: 6554344 + md5: 24aabf1048de27eb00d59d305f1de0b0 + size: 238430584 params: params.yaml: depl_ASEMD: @@ -27404,7 +27404,7 @@ stages: - 1 sampling_rate: 10 seed: 42 - steps: 10000 + steps: 50000 use_momenta: false wrap: false depl_ASEMD+modifier+0: @@ -27417,8 +27417,8 @@ stages: outs: - path: nodes/depl/ASEMD/metrics_dict.csv hash: md5 - md5: 174a62d053530d5e7fa3b21e2e5448e9 - size: 42081 + md5: d4b013ccf577e03864b1bb16af2da040 + size: 214308 - path: nodes/depl/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27426,16 +27426,16 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD/node-meta.json hash: md5 - md5: f2f9f626c13c490261ba4068b85dd545 - size: 64 + md5: e61c5ae91159128ae1bc06071570acb2 + size: 48 - path: nodes/depl/ASEMD/steps_before_stopping.json hash: md5 md5: 6bb61e3b7bce0931da574d19d1d82c88 size: 2 - path: nodes/depl/ASEMD/trajectory.h5 hash: md5 - md5: f04ed7eaeed6316b93c659b6b888607a - size: 50790792 + md5: 40349cbf0e55dd144bbf690d865467d1 + size: 505348584 depl_ASEMD_1: cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD_1 deps: @@ -27466,8 +27466,8 @@ stages: size: 8933596 - path: nodes/depl/ASEMD/metrics_dict.csv hash: md5 - md5: 174a62d053530d5e7fa3b21e2e5448e9 - size: 42081 + md5: d4b013ccf577e03864b1bb16af2da040 + size: 214308 - path: nodes/depl/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27475,16 +27475,16 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD/node-meta.json hash: md5 - md5: f2f9f626c13c490261ba4068b85dd545 - size: 64 + md5: e61c5ae91159128ae1bc06071570acb2 + size: 48 - path: nodes/depl/ASEMD/steps_before_stopping.json hash: md5 md5: 6bb61e3b7bce0931da574d19d1d82c88 size: 2 - path: nodes/depl/ASEMD/trajectory.h5 hash: md5 - md5: f04ed7eaeed6316b93c659b6b888607a - size: 50790792 + md5: 40349cbf0e55dd144bbf690d865467d1 + size: 505348584 params: params.yaml: depl_ASEMD_1: @@ -27507,8 +27507,8 @@ stages: outs: - path: nodes/depl/ASEMD_1/metrics_dict.csv hash: md5 - md5: 46095662f5958a2bb99979ae6b22b382 - size: 41950 + md5: d5941f618b2d5ecd2103f31b9d512e99 + size: 41942 - path: nodes/depl/ASEMD_1/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27516,16 +27516,16 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD_1/node-meta.json hash: md5 - md5: 919db7bb09e6b23e0fcaf14bbb2a7296 - size: 64 + md5: c3101dd109e4cd37e8ea1fb306a3e4d4 + size: 48 - path: nodes/depl/ASEMD_1/steps_before_stopping.json hash: md5 md5: 6bb61e3b7bce0931da574d19d1d82c88 size: 2 - path: nodes/depl/ASEMD_1/trajectory.h5 hash: md5 - md5: 1f617d9fb4e5fc8f384716dc8ff961c4 - size: 50790792 + md5: 925fde86a0f08ae42ad9b8875b0a8b09 + size: 101115384 ML17_training_MLModel_4: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_4 deps: @@ -27813,8 +27813,8 @@ stages: size: 8933596 - path: nodes/depl/ASEMD_1/metrics_dict.csv hash: md5 - md5: 46095662f5958a2bb99979ae6b22b382 - size: 41950 + md5: d5941f618b2d5ecd2103f31b9d512e99 + size: 41942 - path: nodes/depl/ASEMD_1/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27822,16 +27822,16 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD_1/node-meta.json hash: md5 - md5: 919db7bb09e6b23e0fcaf14bbb2a7296 - size: 64 + md5: c3101dd109e4cd37e8ea1fb306a3e4d4 + size: 48 - path: nodes/depl/ASEMD_1/steps_before_stopping.json hash: md5 md5: 6bb61e3b7bce0931da574d19d1d82c88 size: 2 - path: nodes/depl/ASEMD_1/trajectory.h5 hash: md5 - md5: 1f617d9fb4e5fc8f384716dc8ff961c4 - size: 50790792 + md5: 925fde86a0f08ae42ad9b8875b0a8b09 + size: 101115384 params: params.yaml: depl_ApaxJaxMD: @@ -27852,14 +27852,14 @@ stages: outs: - path: nodes/depl/ApaxJaxMD/initial_structure.extxyz hash: md5 - md5: d51fdbe365b0ce76c21d070380185fbf - size: 50550 + md5: 6bfc18b3aae5172fa6047deaabba835b + size: 100950 - path: nodes/depl/ApaxJaxMD/md hash: md5 - md5: bafa3e1ec57e6dee3fdbd59e8dc89472.dir - size: 7722459272 + md5: 60afbc63dd134c139e4f742b11e7e022.dir + size: 16120855421 nfiles: 6 - path: nodes/depl/ApaxJaxMD/node-meta.json hash: md5 - md5: edc2fe36be9f643dfee774eeb6583dd2 - size: 64 + md5: 30f421aada12841c9cd91f2a3f938a24 + size: 48 diff --git a/main.py b/main.py index f52c23c..5bd04e6 100644 --- a/main.py +++ b/main.py @@ -959,7 +959,7 @@ structure = ips.configuration_generation.Packmol( data=[single_structure.atoms], - count=[16], # 16, 32, 64 + count=[32], # 16, 32, 64 density=900, ) diff --git a/nodes/depl/ASEGeoOpt/node-meta.json b/nodes/depl/ASEGeoOpt/node-meta.json index b49e633..3fc0758 100644 --- a/nodes/depl/ASEGeoOpt/node-meta.json +++ b/nodes/depl/ASEGeoOpt/node-meta.json @@ -1 +1 @@ -{"uuid": "0d584356-51f5-4a5f-ace8-5a4c3eaacc1f"} \ No newline at end of file +{"uuid": "7ff1c727-4420-49f2-8186-5ae0de2bcae7"} \ No newline at end of file diff --git a/nodes/depl/ASEMD/node-meta.json b/nodes/depl/ASEMD/node-meta.json index 44912a0..ed2dbc4 100644 --- a/nodes/depl/ASEMD/node-meta.json +++ b/nodes/depl/ASEMD/node-meta.json @@ -1 +1 @@ -{"uuid": "020006be-b472-40d8-9e3c-7efee721b31c", "run_count": 1} \ No newline at end of file +{"uuid": "13d81ec8-c84d-4bb3-9f0f-5c428cbcd13c"} \ No newline at end of file diff --git a/nodes/depl/ASEMD_1/node-meta.json b/nodes/depl/ASEMD_1/node-meta.json index 31430f4..03b647c 100644 --- a/nodes/depl/ASEMD_1/node-meta.json +++ b/nodes/depl/ASEMD_1/node-meta.json @@ -1 +1 @@ -{"uuid": "3762e4fd-9590-48b6-9913-bdd8080f7fca", "run_count": 1} \ No newline at end of file +{"uuid": "da5957f1-851f-4b13-9a3c-82a86c413696"} \ No newline at end of file diff --git a/nodes/depl/ApaxJaxMD/node-meta.json b/nodes/depl/ApaxJaxMD/node-meta.json index f943a25..c3379b6 100644 --- a/nodes/depl/ApaxJaxMD/node-meta.json +++ b/nodes/depl/ApaxJaxMD/node-meta.json @@ -1 +1 @@ -{"uuid": "75ae3994-2b28-4536-849b-694615c1041c", "run_count": 1} \ No newline at end of file +{"uuid": "e9b1cb27-7280-45f8-a478-c2af096fd584"} \ No newline at end of file diff --git a/nodes/depl/Packmol_1/node-meta.json b/nodes/depl/Packmol_1/node-meta.json index b1bd775..e725c76 100644 --- a/nodes/depl/Packmol_1/node-meta.json +++ b/nodes/depl/Packmol_1/node-meta.json @@ -1 +1 @@ -{"uuid": "12b972d9-3c62-4873-a260-c2a25705c182"} \ No newline at end of file +{"uuid": "a3983a89-0cdf-4a3c-bf97-355d303afdb0"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index fa3bfcf..8b981b0 100644 --- a/params.yaml +++ b/params.yaml @@ -1242,7 +1242,7 @@ depl_ASEGeoOpt: - 1 - 1 run_kwargs: - fmax: 0.05 + fmax: 0.01 depl_ASEMD: data_id: -1 dump_rate: 1000 @@ -1253,7 +1253,7 @@ depl_ASEMD: - 1 sampling_rate: 10 seed: 42 - steps: 10000 + steps: 50000 use_momenta: false wrap: false depl_ASEMD+modifier+0: @@ -1296,7 +1296,7 @@ depl_Packmol: depl_Packmol_1: box: null count: - - 16 + - 32 data_ids: null density: 900 pbc: true diff --git a/submit_cpu.sh b/submit_cpu.sh deleted file mode 100644 index 57aa00b..0000000 --- a/submit_cpu.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash -#SBATCH --partition=cpu-multi -#SBATCH --ntasks=32 -#SBATCH --cpus-per-task=8 -#SBATCH --time=16:00:00 -#SBATCH --mem=32gb - -source ~/.bashrc - -export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -export IPSUITE_CP2K_SHELL="mpirun -n ${SLURM_NTASKS} cp2k_shell.psmp" - -module load compiler/gnu -module load mpi/openmpi -conda activate ips_jax - -dvc repro diff --git a/submit_ehlers.sh b/submit_ehlers.sh new file mode 100644 index 0000000..dcd610c --- /dev/null +++ b/submit_ehlers.sh @@ -0,0 +1,14 @@ +#!/bin/bash +#SBATCH --partition=gpu +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=8 +#SBATCH --time=24:00:00 +#SBATCH --gres=gpu:1 +#SBATCH --mem=64gb +#SBATCH --job-name=283K-32Pairs + +source ~/.bashrc +conda activate ips + +# dvc repro +zntrack run ipsuite.nodes.ApaxJaxMD --name depl_ApaxJaxMD diff --git a/submit_gpu.sh b/submit_gpu.sh deleted file mode 100644 index 619733a..0000000 --- a/submit_gpu.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -#SBATCH --partition=single -#SBATCH --ntasks=1 -#SBATCH --cpus-per-task=1 -#SBATCH --time=02:00:00 -#SBATCH --gres=gpu:1 -#SBATCH --mem=8gb - -source ~/.bashrc - -export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -export IPSUITE_CP2K_SHELL="mpirun -n ${SLURM_NTASKS} cp2k_shell.psmp" - -module load compiler/gnu -module load mpi/openmpi -conda activate ips_apax - -dvc repro \ No newline at end of file diff --git a/submit_single_multi.sh b/submit_single_multi.sh deleted file mode 100644 index 87a6b1e..0000000 --- a/submit_single_multi.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -#SBATCH --partition=single -#SBATCH --ntasks=8 -#SBATCH --cpus-per-task=4 -#SBATCH --time=120:00:00 -#SBATCH --gres=gpu:1 -#SBATCH --mem=32gb - -source ~/.bashrc - -export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -export IPSUITE_CP2K_SHELL="mpirun -n ${SLURM_NTASKS} cp2k_shell.psmp" - -module load compiler/gnu -module load mpi/openmpi -conda activate ips_apax - -dvc repro From 0d8973c9d951097708c37ece3ffdb27721822140 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Tue, 30 Jan 2024 12:07:50 +0100 Subject: [PATCH 2/2] 283K, 8 pairs, 20 ns --- dvc.lock | 84 ++++++++++++++--------------- main.py | 2 +- nodes/depl/ASEGeoOpt/node-meta.json | 2 +- nodes/depl/ASEMD/node-meta.json | 2 +- nodes/depl/ASEMD_1/node-meta.json | 2 +- nodes/depl/ApaxJaxMD/node-meta.json | 2 +- nodes/depl/Packmol_1/node-meta.json | 2 +- params.yaml | 2 +- submit_ehlers.sh | 8 +-- 9 files changed, 53 insertions(+), 53 deletions(-) diff --git a/dvc.lock b/dvc.lock index 8725b3b..b8f7fb2 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27264,7 +27264,7 @@ stages: depl_Packmol_1: box: count: - - 32 + - 8 data_ids: density: 900 pbc: true @@ -27272,16 +27272,16 @@ stages: outs: - path: nodes/depl/Packmol_1/atoms.h5 hash: md5 - md5: 1612f30bd68463dabd7a9324b4494cde - size: 58688 + md5: 3cd76ae11c9131c8a7f01264bf5946e4 + size: 35776 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: c77a0ce20b5faa81294916b87e89be49 + md5: 6df48042bd8ba5c64623197965f6918e size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: bf1d31702557a23f4bcc87cf3d6b957d.dir - size: 55734 + md5: 841037c7ba3625d833250e20c6e49d0e.dir + size: 15413 nfiles: 3 depl_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name depl_ASEGeoOpt @@ -27313,16 +27313,16 @@ stages: size: 8933596 - path: nodes/depl/Packmol_1/atoms.h5 hash: md5 - md5: 1612f30bd68463dabd7a9324b4494cde - size: 58688 + md5: 3cd76ae11c9131c8a7f01264bf5946e4 + size: 35776 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: c77a0ce20b5faa81294916b87e89be49 + md5: 6df48042bd8ba5c64623197965f6918e size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: bf1d31702557a23f4bcc87cf3d6b957d.dir - size: 55734 + md5: 841037c7ba3625d833250e20c6e49d0e.dir + size: 15413 nfiles: 3 params: params.yaml: @@ -27345,12 +27345,12 @@ stages: nfiles: 1 - path: nodes/depl/ASEGeoOpt/node-meta.json hash: md5 - md5: 028822186694af0ade1907bdfad8735e + md5: 742664da2b249b6c723058812c85afde size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 24aabf1048de27eb00d59d305f1de0b0 - size: 238430584 + md5: 0d05f3bc24f71f4bf4f1d56cce76e18f + size: 83279896 depl_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD deps: @@ -27386,12 +27386,12 @@ stages: nfiles: 1 - path: nodes/depl/ASEGeoOpt/node-meta.json hash: md5 - md5: 028822186694af0ade1907bdfad8735e + md5: 742664da2b249b6c723058812c85afde size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 24aabf1048de27eb00d59d305f1de0b0 - size: 238430584 + md5: 0d05f3bc24f71f4bf4f1d56cce76e18f + size: 83279896 params: params.yaml: depl_ASEMD: @@ -27417,8 +27417,8 @@ stages: outs: - path: nodes/depl/ASEMD/metrics_dict.csv hash: md5 - md5: d4b013ccf577e03864b1bb16af2da040 - size: 214308 + md5: 3239dd48ea1f4757ee1b1bff763b762f + size: 214252 - path: nodes/depl/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27426,7 +27426,7 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD/node-meta.json hash: md5 - md5: e61c5ae91159128ae1bc06071570acb2 + md5: bf33a5a54f9f01eaa699aaa22b595860 size: 48 - path: nodes/depl/ASEMD/steps_before_stopping.json hash: md5 @@ -27434,8 +27434,8 @@ stages: size: 2 - path: nodes/depl/ASEMD/trajectory.h5 hash: md5 - md5: 40349cbf0e55dd144bbf690d865467d1 - size: 505348584 + md5: 6eb1dfd25f290a261a52e66c98e31dfe + size: 126789760 depl_ASEMD_1: cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD_1 deps: @@ -27466,8 +27466,8 @@ stages: size: 8933596 - path: nodes/depl/ASEMD/metrics_dict.csv hash: md5 - md5: d4b013ccf577e03864b1bb16af2da040 - size: 214308 + md5: 3239dd48ea1f4757ee1b1bff763b762f + size: 214252 - path: nodes/depl/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27475,7 +27475,7 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD/node-meta.json hash: md5 - md5: e61c5ae91159128ae1bc06071570acb2 + md5: bf33a5a54f9f01eaa699aaa22b595860 size: 48 - path: nodes/depl/ASEMD/steps_before_stopping.json hash: md5 @@ -27483,8 +27483,8 @@ stages: size: 2 - path: nodes/depl/ASEMD/trajectory.h5 hash: md5 - md5: 40349cbf0e55dd144bbf690d865467d1 - size: 505348584 + md5: 6eb1dfd25f290a261a52e66c98e31dfe + size: 126789760 params: params.yaml: depl_ASEMD_1: @@ -27507,8 +27507,8 @@ stages: outs: - path: nodes/depl/ASEMD_1/metrics_dict.csv hash: md5 - md5: d5941f618b2d5ecd2103f31b9d512e99 - size: 41942 + md5: 0eedd779fe11fa5a516e03793821180e + size: 41993 - path: nodes/depl/ASEMD_1/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27516,7 +27516,7 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD_1/node-meta.json hash: md5 - md5: c3101dd109e4cd37e8ea1fb306a3e4d4 + md5: fde294e7baacb3ed2b0a9f0f58a7861e size: 48 - path: nodes/depl/ASEMD_1/steps_before_stopping.json hash: md5 @@ -27524,8 +27524,8 @@ stages: size: 2 - path: nodes/depl/ASEMD_1/trajectory.h5 hash: md5 - md5: 925fde86a0f08ae42ad9b8875b0a8b09 - size: 101115384 + md5: 36cc3c132a7fc26b05824c604defe2ff + size: 25409160 ML17_training_MLModel_4: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_4 deps: @@ -27813,8 +27813,8 @@ stages: size: 8933596 - path: nodes/depl/ASEMD_1/metrics_dict.csv hash: md5 - md5: d5941f618b2d5ecd2103f31b9d512e99 - size: 41942 + md5: 0eedd779fe11fa5a516e03793821180e + size: 41993 - path: nodes/depl/ASEMD_1/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -27822,7 +27822,7 @@ stages: nfiles: 1 - path: nodes/depl/ASEMD_1/node-meta.json hash: md5 - md5: c3101dd109e4cd37e8ea1fb306a3e4d4 + md5: fde294e7baacb3ed2b0a9f0f58a7861e size: 48 - path: nodes/depl/ASEMD_1/steps_before_stopping.json hash: md5 @@ -27830,8 +27830,8 @@ stages: size: 2 - path: nodes/depl/ASEMD_1/trajectory.h5 hash: md5 - md5: 925fde86a0f08ae42ad9b8875b0a8b09 - size: 101115384 + md5: 36cc3c132a7fc26b05824c604defe2ff + size: 25409160 params: params.yaml: depl_ApaxJaxMD: @@ -27852,14 +27852,14 @@ stages: outs: - path: nodes/depl/ApaxJaxMD/initial_structure.extxyz hash: md5 - md5: 6bfc18b3aae5172fa6047deaabba835b - size: 100950 + md5: 62f5aa06c8279458a51445395bba6010 + size: 25350 - path: nodes/depl/ApaxJaxMD/md hash: md5 - md5: 60afbc63dd134c139e4f742b11e7e022.dir - size: 16120855421 + md5: fd916cbb3ac67aa354cc77f9e39289e6.dir + size: 4295625050 nfiles: 6 - path: nodes/depl/ApaxJaxMD/node-meta.json hash: md5 - md5: 30f421aada12841c9cd91f2a3f938a24 + md5: bb6cc6d4b01682d56cb92fb9f6ca6758 size: 48 diff --git a/main.py b/main.py index 5bd04e6..b239067 100644 --- a/main.py +++ b/main.py @@ -959,7 +959,7 @@ structure = ips.configuration_generation.Packmol( data=[single_structure.atoms], - count=[32], # 16, 32, 64 + count=[8], # 16, 32, 64 density=900, ) diff --git a/nodes/depl/ASEGeoOpt/node-meta.json b/nodes/depl/ASEGeoOpt/node-meta.json index 3fc0758..f282129 100644 --- a/nodes/depl/ASEGeoOpt/node-meta.json +++ b/nodes/depl/ASEGeoOpt/node-meta.json @@ -1 +1 @@ -{"uuid": "7ff1c727-4420-49f2-8186-5ae0de2bcae7"} \ No newline at end of file +{"uuid": "823d485d-e9b5-4444-9b94-90ca502ff1b3"} \ No newline at end of file diff --git a/nodes/depl/ASEMD/node-meta.json b/nodes/depl/ASEMD/node-meta.json index ed2dbc4..5de3c72 100644 --- a/nodes/depl/ASEMD/node-meta.json +++ b/nodes/depl/ASEMD/node-meta.json @@ -1 +1 @@ -{"uuid": "13d81ec8-c84d-4bb3-9f0f-5c428cbcd13c"} \ No newline at end of file +{"uuid": "204d72b4-07d1-4252-ba87-baf76d1514af"} \ No newline at end of file diff --git a/nodes/depl/ASEMD_1/node-meta.json b/nodes/depl/ASEMD_1/node-meta.json index 03b647c..8621b92 100644 --- a/nodes/depl/ASEMD_1/node-meta.json +++ b/nodes/depl/ASEMD_1/node-meta.json @@ -1 +1 @@ -{"uuid": "da5957f1-851f-4b13-9a3c-82a86c413696"} \ No newline at end of file +{"uuid": "d18644f9-6bb3-43da-af23-7c5510568656"} \ No newline at end of file diff --git a/nodes/depl/ApaxJaxMD/node-meta.json b/nodes/depl/ApaxJaxMD/node-meta.json index c3379b6..91c9bb1 100644 --- a/nodes/depl/ApaxJaxMD/node-meta.json +++ b/nodes/depl/ApaxJaxMD/node-meta.json @@ -1 +1 @@ -{"uuid": "e9b1cb27-7280-45f8-a478-c2af096fd584"} \ No newline at end of file +{"uuid": "55f92409-8d43-41f6-9ee7-752e77717ff9"} \ No newline at end of file diff --git a/nodes/depl/Packmol_1/node-meta.json b/nodes/depl/Packmol_1/node-meta.json index e725c76..b7aa7d3 100644 --- a/nodes/depl/Packmol_1/node-meta.json +++ b/nodes/depl/Packmol_1/node-meta.json @@ -1 +1 @@ -{"uuid": "a3983a89-0cdf-4a3c-bf97-355d303afdb0"} \ No newline at end of file +{"uuid": "7a2b17d7-0e8c-4fe2-b170-c129572711f8"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 8b981b0..c06cb2d 100644 --- a/params.yaml +++ b/params.yaml @@ -1296,7 +1296,7 @@ depl_Packmol: depl_Packmol_1: box: null count: - - 32 + - 8 data_ids: null density: 900 pbc: true diff --git a/submit_ehlers.sh b/submit_ehlers.sh index dcd610c..cadccbe 100644 --- a/submit_ehlers.sh +++ b/submit_ehlers.sh @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --partition=gpu +#SBATCH --partition=dgx #SBATCH --ntasks=1 #SBATCH --cpus-per-task=8 -#SBATCH --time=24:00:00 +#SBATCH --time=12:00:00 #SBATCH --gres=gpu:1 -#SBATCH --mem=64gb -#SBATCH --job-name=283K-32Pairs +#SBATCH --mem=32gb +#SBATCH --job-name=283K-8Pairs source ~/.bashrc conda activate ips