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NVT 32 333 #11

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0569671
333K, 32 pairs, 20 ns
PythonFZ Jan 28, 2024
c3bf500
333K, 8 pairs, 20 ns
PythonFZ Jan 30, 2024
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94 changes: 47 additions & 47 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: 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
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: 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:
Expand All @@ -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:
Expand Down Expand Up @@ -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:
Expand All @@ -27417,25 +27417,25 @@ 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
size: 11
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:
Expand Down Expand Up @@ -27466,25 +27466,25 @@ 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
size: 11
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:
Expand All @@ -27507,25 +27507,25 @@ 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
size: 11
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:
Expand Down Expand Up @@ -27813,25 +27813,25 @@ 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
size: 11
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:
Expand All @@ -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
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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@@ -1 +1 @@
{"uuid": "0d584356-51f5-4a5f-ace8-5a4c3eaacc1f"}
{"uuid": "91148e86-8755-4b23-ad80-4947990059e7"}
2 changes: 1 addition & 1 deletion nodes/depl/ASEMD/node-meta.json
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
{"uuid": "2b11c237-a223-4882-afce-e9162af10c9c", "run_count": 1}
{"uuid": "21dd6443-ff78-43b8-88e2-2658d779770b"}
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": "2796ea90-dd4d-450b-af5c-2b8eccb32c4a", "run_count": 1}
{"uuid": "2d14402e-14df-4a59-a6b2-60a6934f0ecf"}
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": "cb0084ae-2ed2-482e-86a3-43fc41c80bed", "run_count": 2}
{"uuid": "b2b77295-8173-4c3b-9615-2f0e7c9b6d0d"}
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": "fadf5fa9-a7be-4f67-a9e2-2d0d0c39bfc5"}
2 changes: 1 addition & 1 deletion params.yaml
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Original file line number Diff line number Diff line change
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=333K-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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