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Job 3b970180-7279-41f9-a690-802ba00d4553

Job Information

Name
NaCl
MLP
MatterSim-v1.0.0-5M
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-4150549
Created
20261014 14:25:49
Updated
20261015 20:20:21

Melting Temperature

uMLIP: 937 +/- 35 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.8440279999999998       -9.6789179999999995        7.9028000000000027     
  -3.4220170000000003        9.6789179999999995        9.8785059999999980     
  -12.547389000000001        3.2263060000000001       -5.9271059999999975     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.247    14.247    14.247    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.0993623466075496E-002  -1.1069161802867903E-002  -5.9773384989622765E-002
  -5.0093266987595558E-002   4.8527825926672791E-002   1.4088722090346008E-002
   3.8344656280264962E-002   4.9848053164344451E-002  -3.4510190652238468E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 14 with 132 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 24239.6583
Pressure trial 2: scale=1.01
Pressure = 16949.1886
Pressure trial 3: scale=1.02
Pressure = 10524.94112
Pressure trial 4: scale=1.03
Pressure = 4892.78969
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 23856.4446
Pressure trial 2: scale=1.04
Pressure = 18869.9526
Pressure trial 3: scale=1.05
Pressure = 14890.81922
Pressure trial 4: scale=1.06
Pressure = 10694.692866
Pressure trial 5: scale=1.07
Pressure = 7458.46821
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3497.5955700874365
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 18053.2077
Pressure trial 2: scale=1.04
Pressure = 13112.43965
Pressure trial 3: scale=1.05
Pressure = 9349.787217
Pressure trial 4: scale=1.06
Pressure = 6085.72346
Pressure trial 5: scale=1.07
Pressure = 2964.73721
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3484.7980216768788
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.07
Pressure = 5813.29398
Pressure trial 2: scale=1.08
Pressure = 1934.885264
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2792.0991009319546
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 4242.66527
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 3556.14429
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 3905.18578
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.07
Pressure = 7534.77116
Pressure trial 2: scale=1.08
Pressure = 5475.17083
Pressure trial 3: scale=1.09
Pressure = 3385.895075
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 2156.2392
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 3421.35121
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 937.37074828788627 34.344716063432315
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
 current fit
           1   937.37074828788627        34.344716063432315     
 possibilities:
 current fit
           0   937.37074828788627        34.344716063432315     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg          phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -3.116631         0.127896          993.212193   33.151825            1635.857214   0.00000528    up          6.09617659e-05      P1 (1)       liquid  liquid      liquid       5.79072345e-05   6.40162974e-05    Both original halves agree  21100         RESOLVED   
1000/2  -3.113103         0.128168          995.322244   34.173818            1141.398396   0.00000426    up          7.86875492e-05      P1 (1)       liquid  liquid      liquid       6.14131711e-05   9.59619274e-05    Both original halves agree  21200         RESOLVED   
1000/3  -3.130077         0.127564          990.628218   31.280477            3289.710280   0.00000663    up          6.47801574e-05      P1 (1)       liquid  liquid      liquid       7.03501872e-05   5.92101277e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.110349         0.129838          1008.287637  34.945627            1037.332662   0.00000380    up          7.36333319e-05      P1 (1)       liquid  liquid      liquid       5.84622306e-05   8.88044333e-05    Both original halves agree  21400         RESOLVED   
500/1   -3.302838         0.064700          502.443650   25.470837            -1525.419801  0.00000017    up          0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -3.267999         0.097268          755.356891   26.455571            -960.154063   -0.00000427   down        1.04611329e-07      Fm-3m (225)  solid   solid       solid        0.00000000e+00   1.57171404e-07    Both original halves agree  11100         RESOLVED   
875/1   -3.228212         0.113579          882.022546   27.982692            -2798.274933  -0.00000225   down        3.20385542e-07      P-1 (2)      solid   solid       solid        4.53839384e-07   1.86931699e-07    Both original halves agree  11100         RESOLVED   
875/2   -3.210313         0.113065          878.031288   28.731135            -2272.443902  -0.00000129   down        1.12957692e-06      P1 (1)       solid   solid       solid        6.45404817e-07   1.61374902e-06    Both original halves agree  21200         RESOLVED   
875/3   -3.253117         0.113096          878.272868   26.521118            1728.276450   -0.00000396   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
875/4   -3.249675         0.112993          877.475124   26.713413            896.422065    -0.00000427   down        4.37395284e-07      Fm-3m (225)  solid   solid       solid        3.46183055e-07   4.74695416e-07    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps/cost_table.out
Collected 34 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 34
Total wall time                 = 2:02:05
Total seconds                  = 7325
Total GPU hours                = 2.03
====================================
Submitted POSCAR 
Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

NaCl/SLUSCHI.out 
 scale=1.03
Pressure = 18053.2077
Pressure trial 2: scale=1.04
Pressure = 13112.43965
Pressure trial 3: scale=1.05
Pressure = 9349.787217
Pressure trial 4: scale=1.06
Pressure = 6085.72346
Pressure trial 5: scale=1.07
Pressure = 2964.73721
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3484.7980216768788
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.07
Pressure = 5813.29398
Pressure trial 2: scale=1.08
Pressure = 1934.885264
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2792.0991009319546
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 4242.66527
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 3556.14429
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 3905.18578
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.07
Pressure = 7534.77116
Pressure trial 2: scale=1.08
Pressure = 5475.17083
Pressure trial 3: scale=1.09
Pressure = 3385.895075
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 2156.2392
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 3421.35121
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 937.37074828788627 34.344716063432315
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
 current fit
           1   937.37074828788627        34.344716063432315     
 possibilities:
 current fit
           0   937.37074828788627        34.344716063432315     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg          phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -3.116631         0.127896          993.212193   33.151825            1635.857214   0.00000528    up          6.09617659e-05      P1 (1)       liquid  liquid      liquid       5.79072345e-05   6.40162974e-05    Both original halves agree  21100         RESOLVED   
1000/2  -3.113103         0.128168          995.322244   34.173818            1141.398396   0.00000426    up          7.86875492e-05      P1 (1)       liquid  liquid      liquid       6.14131711e-05   9.59619274e-05    Both original halves agree  21200         RESOLVED   
1000/3  -3.130077         0.127564          990.628218   31.280477            3289.710280   0.00000663    up          6.47801574e-05      P1 (1)       liquid  liquid      liquid       7.03501872e-05   5.92101277e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.110349         0.129838          1008.287637  34.945627            1037.332662   0.00000380    up          7.36333319e-05      P1 (1)       liquid  liquid      liquid       5.84622306e-05   8.88044333e-05    Both original halves agree  21400         RESOLVED   
500/1   -3.302838         0.064700          502.443650   25.470837            -1525.419801  0.00000017    up          0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -3.267999         0.097268          755.356891   26.455571            -960.154063   -0.00000427   down        1.04611329e-07      Fm-3m (225)  solid   solid       solid        0.00000000e+00   1.57171404e-07    Both original halves agree  11100         RESOLVED   
875/1   -3.228212         0.113579          882.022546   27.982692            -2798.274933  -0.00000225   down        3.20385542e-07      P-1 (2)      solid   solid       solid        4.53839384e-07   1.86931699e-07    Both original halves agree  11100         RESOLVED   
875/2   -3.210313         0.113065          878.031288   28.731135            -2272.443902  -0.00000129   down        1.12957692e-06      P1 (1)       solid   solid       solid        6.45404817e-07   1.61374902e-06    Both original halves agree  21200         RESOLVED   
875/3   -3.253117         0.113096          878.272868   26.521118            1728.276450   -0.00000396   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
875/4   -3.249675         0.112993          877.475124   26.713413            896.422065    -0.00000427   down        4.37395284e-07      Fm-3m (225)  solid   solid       solid        3.46183055e-07   4.74695416e-07    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps/cost_table.out
Collected 34 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 34
Total wall time                 = 2:02:05
Total seconds                  = 7325
Total GPU hours                = 2.03
====================================
slurm.22904740.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=/u/hqj/project/conda-envs/mattersim
Thu Oct 15 19:56:38 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 595.71.05              Driver Version: 595.71.05      CUDA Version: 13.2     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A40                     On  |   00000000:46:00.0 Off |                    0 |
|  0%   36C    P8             23W /  300W |       0MiB /  46068MiB |      0%      Default |
|                                         |                        |                  N/A |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
PyTorch: 2.8.0+cu128
PyTorch CUDA: 12.8
GPU: NVIDIA A40
Basic GPU check passed.
SLUSCHI_SITE=delta
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI source revision:
ed50133a01a88ff1339e5ff4f9f685c774a71e71
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/POSCAR
POSCAR
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/POSCAR_NaCl
POSCAR_NaCl
<re.Match object; span=(0, 11), match='POSCAR_NaCl'>
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/job.json
job.json
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/jobsub_gpu
jobsub_gpu
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/slurm.22904740.err
slurm.22904740.err
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/slurm.22904740.out
slurm.22904740.out
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/submit_stderr.log
submit_stderr.log
None
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/submit_stdout.log
submit_stdout.log
None
Preparing /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl from POSCAR_NaCl
Selected MLP: MatterSim-v1.0.0-5M
  Running: /u/hqj/sluschi-up/src/SLUSCHI_lammps
  Submitted successfully: /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
Detected successful completion:
/projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps/FlagStop.out = 1
submit_stderr.log 

        

      
        

          submit_stdout.log
          
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