diff --git a/dvc.lock b/dvc.lock index d87a76b..eb44d5c 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27264,7 +27264,7 @@ stages: depl_Packmol_1: box: count: - - 16 + - 8 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: 3cd76ae11c9131c8a7f01264bf5946e4 + size: 35776 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: 4dab86e07acb5e1b620a83587ef489a4 + md5: 41b01eda7c5c1c19272889ee9615d70f size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: ac2a1f78e24d4acec487ee8d320e3c86.dir - size: 28854 + 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: 7ec77fd6549c61434a9b28b7715027a8 - size: 43328 + md5: 3cd76ae11c9131c8a7f01264bf5946e4 + size: 35776 - path: nodes/depl/Packmol_1/node-meta.json hash: md5 - md5: 4dab86e07acb5e1b620a83587ef489a4 + md5: 41b01eda7c5c1c19272889ee9615d70f size: 48 - path: nodes/depl/Packmol_1/packmol hash: md5 - md5: ac2a1f78e24d4acec487ee8d320e3c86.dir - size: 28854 + 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: fe39d4aaaae596691bf44639f50031f0 + md5: 83dc8876c4baac269a43e84b211a1b84 size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4 - size: 6554344 + md5: 44d5c0a1f68bf9db5e2201cf69680eff + size: 6918104 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: 83dc8876c4baac269a43e84b211a1b84 size: 48 - path: nodes/depl/ASEGeoOpt/trajectory.h5 hash: md5 - md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4 - size: 6554344 + md5: 44d5c0a1f68bf9db5e2201cf69680eff + size: 6918104 params: params.yaml: depl_ASEMD: @@ -27417,8 +27417,8 @@ stages: outs: - path: nodes/depl/ASEMD/metrics_dict.csv hash: md5 - md5: 8802ad3f4ec3dab8b961e326bc547495 - size: 41991 + md5: f6c83567491ddef2c1b7dd0874fd6fe7 + size: 42008 - 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: 2c610b0d969d432eecee80b256ea549b - size: 64 + md5: c492fd6a62e68898d8ccc1bdc12d7cbf + 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: dad6748c1297b650476ba183d1116d15 - size: 50790792 + md5: 069c1f8d41a4abd3e0f86d58d2446ed2 + size: 25409160 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: 8802ad3f4ec3dab8b961e326bc547495 - size: 41991 + md5: f6c83567491ddef2c1b7dd0874fd6fe7 + size: 42008 - 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: 2c610b0d969d432eecee80b256ea549b - size: 64 + md5: c492fd6a62e68898d8ccc1bdc12d7cbf + 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: dad6748c1297b650476ba183d1116d15 - size: 50790792 + md5: 069c1f8d41a4abd3e0f86d58d2446ed2 + size: 25409160 params: params.yaml: depl_ASEMD_1: @@ -27507,8 +27507,8 @@ stages: outs: - path: nodes/depl/ASEMD_1/metrics_dict.csv hash: md5 - md5: d205750be5ae46c161407aebe9acd95f - size: 41997 + md5: ffcd8f9aa6ea0c0a5481968956e86129 + size: 41968 - 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: e078a456bc04af626027522a906aa7bd - size: 64 + md5: d13bc91d487559827810bce05f46c101 + 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: 6af08c94d13be72cd0c15478087ff4cb - size: 50790792 + md5: e9eac3784974406e2b6a560603bf558b + 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: d205750be5ae46c161407aebe9acd95f - size: 41997 + md5: ffcd8f9aa6ea0c0a5481968956e86129 + size: 41968 - 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: e078a456bc04af626027522a906aa7bd - size: 64 + md5: d13bc91d487559827810bce05f46c101 + 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: 6af08c94d13be72cd0c15478087ff4cb - size: 50790792 + md5: e9eac3784974406e2b6a560603bf558b + size: 25409160 params: params.yaml: depl_ApaxJaxMD: @@ -27852,14 +27852,14 @@ stages: outs: - path: nodes/depl/ApaxJaxMD/initial_structure.extxyz hash: md5 - md5: 8b1cf3ce64664a86afac689c3fec0ac6 - size: 50544 + md5: 804564edce897ba124c30aeaf477d02e + size: 25347 - path: nodes/depl/ApaxJaxMD/md hash: md5 - md5: 9978465ba172e09f104267144a6d1b4b.dir - size: 8168584398 + md5: 84051a1a81c58bc16ecc416619eeff57.dir + size: 4186169109 nfiles: 6 - path: nodes/depl/ApaxJaxMD/node-meta.json hash: md5 - md5: ca4a4f3af6307c39a449e786ae2bbe2e - size: 64 + md5: 56bbac2d3f05e2f9f6ac373d73ed1abe + size: 48 diff --git a/main.py b/main.py index 4015f7d..a81c467 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=[8], # 16, 32, 64 density=900, ) diff --git a/nodes/depl/ASEGeoOpt/node-meta.json b/nodes/depl/ASEGeoOpt/node-meta.json index b49e633..cb8884a 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": "91148e86-8755-4b23-ad80-4947990059e7"} \ No newline at end of file diff --git a/nodes/depl/ASEMD/node-meta.json b/nodes/depl/ASEMD/node-meta.json index 731bdc7..7aa1bd2 100644 --- a/nodes/depl/ASEMD/node-meta.json +++ b/nodes/depl/ASEMD/node-meta.json @@ -1 +1 @@ -{"uuid": "2b11c237-a223-4882-afce-e9162af10c9c", "run_count": 1} \ No newline at end of file +{"uuid": "21dd6443-ff78-43b8-88e2-2658d779770b"} \ 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 021440d..9ebbae7 100644 --- a/nodes/depl/ASEMD_1/node-meta.json +++ b/nodes/depl/ASEMD_1/node-meta.json @@ -1 +1 @@ -{"uuid": "2796ea90-dd4d-450b-af5c-2b8eccb32c4a", "run_count": 1} \ No newline at end of file +{"uuid": "2d14402e-14df-4a59-a6b2-60a6934f0ecf"} \ No newline at end of file diff --git a/nodes/depl/ApaxJaxMD/node-meta.json b/nodes/depl/ApaxJaxMD/node-meta.json index bc6c3fc..762143b 100644 --- a/nodes/depl/ApaxJaxMD/node-meta.json +++ b/nodes/depl/ApaxJaxMD/node-meta.json @@ -1 +1 @@ -{"uuid": "cb0084ae-2ed2-482e-86a3-43fc41c80bed", "run_count": 2} \ No newline at end of file +{"uuid": "b2b77295-8173-4c3b-9615-2f0e7c9b6d0d"} \ 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..289d6e4 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": "fadf5fa9-a7be-4f67-a9e2-2d0d0c39bfc5"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 486f72a..3e2b14c 100644 --- a/params.yaml +++ b/params.yaml @@ -1296,7 +1296,7 @@ depl_Packmol: depl_Packmol_1: box: null count: - - 16 + - 8 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 ${SLURM_NTASKS} cp2k_shell.psmp" - -module load compiler/gnu -module load mpi/openmpi -conda activate ips_jax - -dvc repro diff --git a/submit_ehlers.sh b/submit_ehlers.sh new file mode 100644 index 0000000..6a8e65e --- /dev/null +++ b/submit_ehlers.sh @@ -0,0 +1,14 @@ +#!/bin/bash +#SBATCH --partition=dgx +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=8 +#SBATCH --time=12:00:00 +#SBATCH --gres=gpu:1 +#SBATCH --mem=32gb +#SBATCH --job-name=333K-8Pairs + +source ~/.bashrc +conda activate ips + +# dvc repro +zntrack run ipsuite.nodes.ApaxJaxMD --name depl_ApaxJaxMD diff --git a/submit_gpu.sh b/submit_gpu.sh deleted file mode 100644 index 619733a..0000000 --- a/submit_gpu.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -#SBATCH --partition=single -#SBATCH --ntasks=1 -#SBATCH --cpus-per-task=1 -#SBATCH --time=02:00:00 -#SBATCH --gres=gpu:1 -#SBATCH --mem=8gb - -source ~/.bashrc - -export OMP_NUM_THREADS=${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