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Job df8a79cc-ef8e-4909-b544-593e290dd88e

Job Information

Name
B2W
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-569803
Status
Running
Worker
sc007-608694
Created
20261014 20:24:10
Updated
20261015 22:25:46

Melting Temperature

uMLIP: 2398 +/- 10559 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -13.956711100000000     
  -7.5378873500000001        7.8336020400000006        0.0000000000000000     
   7.5378873500000001        7.8336020400000006        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.957    10.871    10.871    87.796    90.000    90.000
In UNIT-cell, number of atoms:    8    4 total:    12
Inverse Matrix is:
   0.0000000000000000       -6.6331582946778850E-002   6.6331582946778850E-002
   0.0000000000000000        6.3827597757314711E-002   6.3827597757314711E-002
  -7.1650118200125248E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  120   60 total:  180
POSCAR_STRCT atoms = 180
Accepted radius = 11 with 180 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/B8W4/Dir_lammps
['B', 'W']
elements: ['B', 'W']
counts: [120, 60]
solid atom IDs: 1:180
liquid atom IDs: 181:360
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 = -6019.64656
Pressure trial 2: scale=0.995
Pressure = 33492.8163
Pressure trial 3: scale=0.9974999999999999
Pressure = 13386.13577
Pressure trial 4: scale=0.9999999999999999
Pressure = -6019.86793
Pressure trial 5: scale=0.9987499999999999
Pressure = 3609.656203
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=0.9987499999999999
Pressure = 53207.4106
Pressure trial 2: scale=1.0087499999999998
Pressure = -25285.2443
Pressure trial 3: scale=1.00375
Pressure = 8071.69132
Pressure trial 4: scale=1.0062499999999999
Pressure = -17277.41358
Pressure trial 5: scale=1.005
Pressure = 3279.873571
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.005
Pressure = 100582.5072
Pressure trial 2: scale=1.015
Pressure = 35723.89458
Pressure trial 3: scale=1.025
Pressure = -31275.37421
Pressure trial 4: scale=1.02
Pressure = -11745.61257
Pressure trial 5: scale=1.0150000000000001
Pressure = 22719.64817
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 63985.4866
Pressure trial 2: scale=1.0250000000000001
Pressure = 5722.29049
Pressure trial 3: scale=1.0350000000000001
Pressure = -55066.2876
Pressure trial 4: scale=1.0300000000000002
Pressure = -19824.31634
Pressure trial 5: scale=1.0250000000000004
Pressure = 3781.31318
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.8567505153242
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 58265.75666
Pressure trial 2: scale=1.0350000000000004
Pressure = 6056.84473
Pressure trial 3: scale=1.0450000000000004
Pressure = -48562.2486
Pressure trial 4: scale=1.0400000000000005
Pressure = -23478.87548
Pressure trial 5: scale=1.0350000000000006
Pressure = -955.52427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 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: 2050.4090095999995 10794.911648761519
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 33181.4597
Pressure trial 2: scale=1.0350000000000004
Pressure = -13034.040509
Pressure trial 3: scale=1.0300000000000005
Pressure = 636.18842
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2400/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2397.7349813999999 10558.727512724890
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0.5 0.5 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0250000000000004
Pressure = 12157.92306
Pressure trial 2: scale=1.0350000000000004
Pressure = -43208.6694
Pressure trial 3: scale=1.0300000000000005
Pressure = -22718.310485
Pressure trial 4: scale=1.0250000000000006
Pressure = 4953.81521
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0250000000000006
Pressure = 9231.52787
Pressure trial 2: scale=1.0350000000000006
Pressure = -48801.3697
Pressure trial 3: scale=1.0300000000000007
Pressure = -21814.78054
Pressure trial 4: scale=1.0250000000000008
Pressure = 6820.500588
Pressure trial 5: scale=1.0275000000000007
Pressure = -4780.1418
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0275000000000007
Pressure = -5813.32936
Pressure trial 2: scale=1.0225000000000009
Pressure = 21243.209
Pressure trial 3: scale=1.0250000000000008
Pressure = 5303.21396
Pressure trial 4: scale=1.0275000000000007
Pressure = -8493.91547
Pressure trial 5: scale=1.0262500000000008
Pressure = -5065.704523
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0300000000000005
Pressure = 6130.15533
Pressure trial 2: scale=1.0400000000000005
Pressure = -46193.5067
Pressure trial 3: scale=1.0350000000000006
Pressure = -19561.369623
Pressure trial 4: scale=1.0300000000000007
Pressure = 4530.747448
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
B8 W4
1.0
   3.0151549400000000   -0.0000000000000000   -0.0000000000000000
  -1.5075774700000000    2.6112006800000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000   13.9567110999999997
B W
8 4
direct
   0.3333330000000000    0.6666670000000000    0.5232806900000000 B
   0.6666670000000000    0.3333330000000000    0.4767193100000000 B
   0.0000000000000000    0.0000000000000000    0.2500000000000000 B
   0.3333330000000000    0.6666670000000000    0.9767193100000000 B
   0.6666670000000000    0.3333330000000000    0.2500000000000000 B
   0.6666670000000000    0.3333330000000000    0.0232806900000000 B
   0.3333330000000000    0.6666670000000000    0.7500000000000000 B
   0.0000000000000000    0.0000000000000000    0.7500000000000000 B
   0.3333330000000000    0.6666670000000000    0.1355781800000000 W
   0.6666670000000000    0.3333330000000000    0.6355771800000000 W
   0.3333330000000000    0.6666670000000000    0.3644218200000000 W
   0.6666670000000000    0.3333330000000000    0.8644228200000000 W

Returned Output Files

B8W4/SLUSCHI.out 
['B', 'W']
elements: ['B', 'W']
counts: [120, 60]
solid atom IDs: 1:180
liquid atom IDs: 181:360
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 = -6019.64656
Pressure trial 2: scale=0.995
Pressure = 33492.8163
Pressure trial 3: scale=0.9974999999999999
Pressure = 13386.13577
Pressure trial 4: scale=0.9999999999999999
Pressure = -6019.86793
Pressure trial 5: scale=0.9987499999999999
Pressure = 3609.656203
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=0.9987499999999999
Pressure = 53207.4106
Pressure trial 2: scale=1.0087499999999998
Pressure = -25285.2443
Pressure trial 3: scale=1.00375
Pressure = 8071.69132
Pressure trial 4: scale=1.0062499999999999
Pressure = -17277.41358
Pressure trial 5: scale=1.005
Pressure = 3279.873571
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.005
Pressure = 100582.5072
Pressure trial 2: scale=1.015
Pressure = 35723.89458
Pressure trial 3: scale=1.025
Pressure = -31275.37421
Pressure trial 4: scale=1.02
Pressure = -11745.61257
Pressure trial 5: scale=1.0150000000000001
Pressure = 22719.64817
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 63985.4866
Pressure trial 2: scale=1.0250000000000001
Pressure = 5722.29049
Pressure trial 3: scale=1.0350000000000001
Pressure = -55066.2876
Pressure trial 4: scale=1.0300000000000002
Pressure = -19824.31634
Pressure trial 5: scale=1.0250000000000004
Pressure = 3781.31318
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.8567505153242
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 58265.75666
Pressure trial 2: scale=1.0350000000000004
Pressure = 6056.84473
Pressure trial 3: scale=1.0450000000000004
Pressure = -48562.2486
Pressure trial 4: scale=1.0400000000000005
Pressure = -23478.87548
Pressure trial 5: scale=1.0350000000000006
Pressure = -955.52427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 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: 2050.4090095999995 10794.911648761519
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 33181.4597
Pressure trial 2: scale=1.0350000000000004
Pressure = -13034.040509
Pressure trial 3: scale=1.0300000000000005
Pressure = 636.18842
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2400/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2397.7349813999999 10558.727512724890
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0.5 0.5 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0250000000000004
Pressure = 12157.92306
Pressure trial 2: scale=1.0350000000000004
Pressure = -43208.6694
Pressure trial 3: scale=1.0300000000000005
Pressure = -22718.310485
Pressure trial 4: scale=1.0250000000000006
Pressure = 4953.81521
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0250000000000006
Pressure = 9231.52787
Pressure trial 2: scale=1.0350000000000006
Pressure = -48801.3697
Pressure trial 3: scale=1.0300000000000007
Pressure = -21814.78054
Pressure trial 4: scale=1.0250000000000008
Pressure = 6820.500588
Pressure trial 5: scale=1.0275000000000007
Pressure = -4780.1418
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0275000000000007
Pressure = -5813.32936
Pressure trial 2: scale=1.0225000000000009
Pressure = 21243.209
Pressure trial 3: scale=1.0250000000000008
Pressure = 5303.21396
Pressure trial 4: scale=1.0275000000000007
Pressure = -8493.91547
Pressure trial 5: scale=1.0262500000000008
Pressure = -5065.704523
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0300000000000005
Pressure = 6130.15533
Pressure trial 2: scale=1.0400000000000005
Pressure = -46193.5067
Pressure trial 3: scale=1.0350000000000006
Pressure = -19561.369623
Pressure trial 4: scale=1.0300000000000007
Pressure = 4530.747448
Production: at most 8 blocks of 10000 steps, including the first
slurm.65717120.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 17:09:50 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 615.71.09              KMD Version: 615.71.09     CUDA UMD Version: 13.4     |
+-----------------------------------------+------------------------+----------------------+
| 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 A100-SXM4-80GB          On  |   00000000:C1:00.0 Off |                    0 |
| N/A   33C    P0            111W /  500W |       0MiB /  81920MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=MatterSim-v1.0.0-5M
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/POSCAR_B8W4
POSCAR_B8W4
<re.Match object; span=(0, 11), match='POSCAR_B8W4'>
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/slurm.65717120.err
slurm.65717120.err
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/slurm.65717120.out
slurm.65717120.out
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/B8W4 from POSCAR_B8W4
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/B8W4
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default memory applied: 24000 MB per GPU
submit_stdout.log 
65717120