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NVT 32 283 #9

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8e99eb4
283K, 32 pairs, 20 ns
PythonFZ Jan 28, 2024
0d8973c
283K, 8 pairs, 20 ns
PythonFZ Jan 30, 2024
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98 changes: 49 additions & 49 deletions dvc.lock
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Original file line number Diff line number Diff line change
Expand Up @@ -27264,24 +27264,24 @@ stages:
depl_Packmol_1:
box:
count:
- 16
- 8
data_ids:
density: 900
pbc: true
tolerance: 2.0
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: 6df48042bd8ba5c64623197965f6918e
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
Expand Down Expand Up @@ -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: 6df48042bd8ba5c64623197965f6918e
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:
Expand All @@ -27336,7 +27336,7 @@ stages:
- 1
- 1
run_kwargs:
fmax: 0.05
fmax: 0.01
outs:
- path: nodes/depl/ASEGeoOpt/model_outs
hash: md5
Expand All @@ -27345,12 +27345,12 @@ stages:
nfiles: 1
- path: nodes/depl/ASEGeoOpt/node-meta.json
hash: md5
md5: fe39d4aaaae596691bf44639f50031f0
md5: 742664da2b249b6c723058812c85afde
size: 48
- path: nodes/depl/ASEGeoOpt/trajectory.h5
hash: md5
md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4
size: 6554344
md5: 0d05f3bc24f71f4bf4f1d56cce76e18f
size: 83279896
depl_ASEMD:
cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD
deps:
Expand Down Expand Up @@ -27386,12 +27386,12 @@ stages:
nfiles: 1
- path: nodes/depl/ASEGeoOpt/node-meta.json
hash: md5
md5: fe39d4aaaae596691bf44639f50031f0
md5: 742664da2b249b6c723058812c85afde
size: 48
- path: nodes/depl/ASEGeoOpt/trajectory.h5
hash: md5
md5: 983b66b57f7c4f7f7e5d9043e0e0f8e4
size: 6554344
md5: 0d05f3bc24f71f4bf4f1d56cce76e18f
size: 83279896
params:
params.yaml:
depl_ASEMD:
Expand All @@ -27404,7 +27404,7 @@ stages:
- 1
sampling_rate: 10
seed: 42
steps: 10000
steps: 50000
use_momenta: false
wrap: false
depl_ASEMD+modifier+0:
Expand All @@ -27417,25 +27417,25 @@ stages:
outs:
- path: nodes/depl/ASEMD/metrics_dict.csv
hash: md5
md5: 174a62d053530d5e7fa3b21e2e5448e9
size: 42081
md5: 3239dd48ea1f4757ee1b1bff763b762f
size: 214252
- path: nodes/depl/ASEMD/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/depl/ASEMD/node-meta.json
hash: md5
md5: f2f9f626c13c490261ba4068b85dd545
size: 64
md5: bf33a5a54f9f01eaa699aaa22b595860
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: 6eb1dfd25f290a261a52e66c98e31dfe
size: 126789760
depl_ASEMD_1:
cmd: zntrack run ipsuite.nodes.ASEMD --name depl_ASEMD_1
deps:
Expand Down Expand Up @@ -27466,25 +27466,25 @@ stages:
size: 8933596
- path: nodes/depl/ASEMD/metrics_dict.csv
hash: md5
md5: 174a62d053530d5e7fa3b21e2e5448e9
size: 42081
md5: 3239dd48ea1f4757ee1b1bff763b762f
size: 214252
- path: nodes/depl/ASEMD/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/depl/ASEMD/node-meta.json
hash: md5
md5: f2f9f626c13c490261ba4068b85dd545
size: 64
md5: bf33a5a54f9f01eaa699aaa22b595860
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: 6eb1dfd25f290a261a52e66c98e31dfe
size: 126789760
params:
params.yaml:
depl_ASEMD_1:
Expand All @@ -27507,25 +27507,25 @@ stages:
outs:
- path: nodes/depl/ASEMD_1/metrics_dict.csv
hash: md5
md5: 46095662f5958a2bb99979ae6b22b382
size: 41950
md5: 0eedd779fe11fa5a516e03793821180e
size: 41993
- path: nodes/depl/ASEMD_1/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/depl/ASEMD_1/node-meta.json
hash: md5
md5: 919db7bb09e6b23e0fcaf14bbb2a7296
size: 64
md5: fde294e7baacb3ed2b0a9f0f58a7861e
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: 36cc3c132a7fc26b05824c604defe2ff
size: 25409160
ML17_training_MLModel_4:
cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_4
deps:
Expand Down Expand Up @@ -27813,25 +27813,25 @@ stages:
size: 8933596
- path: nodes/depl/ASEMD_1/metrics_dict.csv
hash: md5
md5: 46095662f5958a2bb99979ae6b22b382
size: 41950
md5: 0eedd779fe11fa5a516e03793821180e
size: 41993
- path: nodes/depl/ASEMD_1/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/depl/ASEMD_1/node-meta.json
hash: md5
md5: 919db7bb09e6b23e0fcaf14bbb2a7296
size: 64
md5: fde294e7baacb3ed2b0a9f0f58a7861e
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: 36cc3c132a7fc26b05824c604defe2ff
size: 25409160
params:
params.yaml:
depl_ApaxJaxMD:
Expand All @@ -27852,14 +27852,14 @@ stages:
outs:
- path: nodes/depl/ApaxJaxMD/initial_structure.extxyz
hash: md5
md5: d51fdbe365b0ce76c21d070380185fbf
size: 50550
md5: 62f5aa06c8279458a51445395bba6010
size: 25350
- path: nodes/depl/ApaxJaxMD/md
hash: md5
md5: bafa3e1ec57e6dee3fdbd59e8dc89472.dir
size: 7722459272
md5: fd916cbb3ac67aa354cc77f9e39289e6.dir
size: 4295625050
nfiles: 6
- path: nodes/depl/ApaxJaxMD/node-meta.json
hash: md5
md5: edc2fe36be9f643dfee774eeb6583dd2
size: 64
md5: bb6cc6d4b01682d56cb92fb9f6ca6758
size: 48
2 changes: 1 addition & 1 deletion main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
)

Expand Down
2 changes: 1 addition & 1 deletion nodes/depl/ASEGeoOpt/node-meta.json
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
{"uuid": "0d584356-51f5-4a5f-ace8-5a4c3eaacc1f"}
{"uuid": "823d485d-e9b5-4444-9b94-90ca502ff1b3"}
2 changes: 1 addition & 1 deletion nodes/depl/ASEMD/node-meta.json
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@@ -1 +1 @@
{"uuid": "020006be-b472-40d8-9e3c-7efee721b31c", "run_count": 1}
{"uuid": "204d72b4-07d1-4252-ba87-baf76d1514af"}
2 changes: 1 addition & 1 deletion nodes/depl/ASEMD_1/node-meta.json
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
{"uuid": "3762e4fd-9590-48b6-9913-bdd8080f7fca", "run_count": 1}
{"uuid": "d18644f9-6bb3-43da-af23-7c5510568656"}
2 changes: 1 addition & 1 deletion nodes/depl/ApaxJaxMD/node-meta.json
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
{"uuid": "75ae3994-2b28-4536-849b-694615c1041c", "run_count": 1}
{"uuid": "55f92409-8d43-41f6-9ee7-752e77717ff9"}
2 changes: 1 addition & 1 deletion nodes/depl/Packmol_1/node-meta.json
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
{"uuid": "12b972d9-3c62-4873-a260-c2a25705c182"}
{"uuid": "7a2b17d7-0e8c-4fe2-b170-c129572711f8"}
6 changes: 3 additions & 3 deletions params.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -1242,7 +1242,7 @@ depl_ASEGeoOpt:
- 1
- 1
run_kwargs:
fmax: 0.05
fmax: 0.01
depl_ASEMD:
data_id: -1
dump_rate: 1000
Expand All @@ -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:
Expand Down Expand Up @@ -1296,7 +1296,7 @@ depl_Packmol:
depl_Packmol_1:
box: null
count:
- 16
- 8
data_ids: null
density: 900
pbc: true
Expand Down
17 changes: 0 additions & 17 deletions submit_cpu.sh
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14 changes: 14 additions & 0 deletions submit_ehlers.sh
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Original file line number Diff line number Diff line change
@@ -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=283K-8Pairs

source ~/.bashrc
conda activate ips

# dvc repro
zntrack run ipsuite.nodes.ApaxJaxMD --name depl_ApaxJaxMD
18 changes: 0 additions & 18 deletions submit_gpu.sh
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18 changes: 0 additions & 18 deletions submit_single_multi.sh
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