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Job 110157c2-a304-4e1a-9585-5fe71e9df085

Job Information

Name
BW2
MLP
MatterSim-v1.0.0-5M
Space group
I4/mcm (140)
Materials Project
mp-1113
Status
Running
Worker
sc007-608694
Created
20261015 19:09:59
Updated
20261015 22:25:47

Melting Temperature

uMLIP: 2452 +/- 10447 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:
   8.8599293799999987        1.9999999999881224E-008   6.7435199599999986     
  -3.2604972599999997        10.849214090000000        4.2837866799999986     
  -6.3106738299999989       -3.6439766800000002        8.2912366399999993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.134    12.111    11.038    82.885    90.000    90.000
In UNIT-cell, number of atoms:    2    4 total:     6
Inverse Matrix is:
   7.1466369818586367E-002  -1.6636061192480033E-002  -4.9530555190663059E-002
  -1.7702211545409719E-008   7.8542709812069608E-002  -4.0580206468311834E-002
   5.4394887616283104E-002   2.1857179430055024E-002   6.5075394535211148E-002
In SUPER-cell, number of atoms:   40   80 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4/Dir_lammps
['B', 'W']
elements: ['B', 'W']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -17341.48445
Pressure trial 2: scale=0.995
Pressure = 17666.65131
Pressure trial 3: scale=0.9974999999999999
Pressure = -29.88784
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=0.9974999999999999
Pressure = 24879.5527
Pressure trial 2: scale=1.0074999999999998
Pressure = -49916.5154
Pressure trial 3: scale=1.0025
Pressure = -13921.50149
Pressure trial 4: scale=0.9974999999999999
Pressure = 24879.9444
Pressure trial 5: scale=0.9999999999999999
Pressure = 5484.96828
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=0.9999999999999999
Pressure = 35231.0677
Pressure trial 2: scale=1.0099999999999998
Pressure = -39817.0874
Pressure trial 3: scale=1.005
Pressure = -4675.7305
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=1.005
Pressure = 92499.2081
Pressure trial 2: scale=1.015
Pressure = 33796.4643
Pressure trial 3: scale=1.025
Pressure = -39453.9302
Pressure trial 4: scale=1.02
Pressure = 7686.77211
Pressure trial 5: scale=1.0225
Pressure = -22900.69871
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 6621.8171272622230
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=1.0225
Pressure = 32206.57436
Pressure trial 2: scale=1.0325
Pressure = -20200.71573
Pressure trial 3: scale=1.0275
Pressure = 5233.171648
Pressure trial 4: scale=1.03
Pressure = 5065.91792
Pressure trial 5: scale=1.0325
Pressure = -24412.56747
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 10811.514947355747
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=1.0225
Pressure = 7091.225062
Pressure trial 2: scale=1.0325
Pressure = -50652.4174
Pressure trial 3: scale=1.0275
Pressure = -35677.2686
Pressure trial 4: scale=1.0225000000000002
Pressure = 11206.80184
Pressure trial 5: scale=1.0250000000000001
Pressure = -2716.804518
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10446.354404182448
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0250000000000001
Pressure = 392.12563
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0250000000000001
Pressure = -6970.446688
Pressure trial 2: scale=1.0200000000000002
Pressure = 25920.35101
Pressure trial 3: scale=1.0225000000000002
Pressure = 3851.54094
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0225000000000002
Pressure = 7239.76213
Pressure trial 2: scale=1.0325000000000002
Pressure = -49937.4557
Pressure trial 3: scale=1.0275000000000003
Pressure = -21032.43246
Pressure trial 4: scale=1.0225000000000004
Pressure = 8468.03794
Pressure trial 5: scale=1.0250000000000004
Pressure = -11136.60454
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0325
Pressure = -24795.48618
Pressure trial 2: scale=1.0275
Pressure = 17265.29784
Pressure trial 3: scale=1.03
Pressure = -10985.9381
Pressure trial 4: scale=1.02875
Pressure = 6197.96108
Pressure trial 5: scale=1.0293750000000002
Pressure = -9358.59938
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0293750000000002
Pressure = -5129.453319
Pressure trial 2: scale=1.0243750000000003
Pressure = 19282.5994
Pressure trial 3: scale=1.0268750000000002
Pressure = 18623.40615
Pressure trial 4: scale=1.0293750000000002
Pressure = 1615.09594
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0293750000000002
Pressure = 4228.59823
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
B2 W4
1.0
   4.4342342199999996    0.0082716000000000   -1.2298696700000000
  -2.5620641399999999    3.6191618900000000   -1.2298676500000001
  -0.0042695300000000   -0.0082715900000000    4.6016296499999996
B W
2 4
direct
   0.7500000000000000    0.7500000000000000   -0.0000000000000000 B
   0.2500000000000000    0.2500000000000000   -0.0000000000000000 B
   0.8296931200000000    0.6703068800000000    0.5000000000000000 W
   0.3296931200000000    0.8296931200000000    0.1593852500000000 W
   0.1703068800000000    0.3296931200000000    0.5000000000000000 W
   0.6703068800000000    0.1703068800000000    0.8406147500000000 W

Returned Output Files

B2W4/SLUSCHI.out 
/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4/Dir_lammps
['B', 'W']
elements: ['B', 'W']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -17341.48445
Pressure trial 2: scale=0.995
Pressure = 17666.65131
Pressure trial 3: scale=0.9974999999999999
Pressure = -29.88784
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=0.9974999999999999
Pressure = 24879.5527
Pressure trial 2: scale=1.0074999999999998
Pressure = -49916.5154
Pressure trial 3: scale=1.0025
Pressure = -13921.50149
Pressure trial 4: scale=0.9974999999999999
Pressure = 24879.9444
Pressure trial 5: scale=0.9999999999999999
Pressure = 5484.96828
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=0.9999999999999999
Pressure = 35231.0677
Pressure trial 2: scale=1.0099999999999998
Pressure = -39817.0874
Pressure trial 3: scale=1.005
Pressure = -4675.7305
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=1.005
Pressure = 92499.2081
Pressure trial 2: scale=1.015
Pressure = 33796.4643
Pressure trial 3: scale=1.025
Pressure = -39453.9302
Pressure trial 4: scale=1.02
Pressure = 7686.77211
Pressure trial 5: scale=1.0225
Pressure = -22900.69871
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 6621.8171272622230
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=1.0225
Pressure = 32206.57436
Pressure trial 2: scale=1.0325
Pressure = -20200.71573
Pressure trial 3: scale=1.0275
Pressure = 5233.171648
Pressure trial 4: scale=1.03
Pressure = 5065.91792
Pressure trial 5: scale=1.0325
Pressure = -24412.56747
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 10811.514947355747
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=1.0225
Pressure = 7091.225062
Pressure trial 2: scale=1.0325
Pressure = -50652.4174
Pressure trial 3: scale=1.0275
Pressure = -35677.2686
Pressure trial 4: scale=1.0225000000000002
Pressure = 11206.80184
Pressure trial 5: scale=1.0250000000000001
Pressure = -2716.804518
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10446.354404182448
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0250000000000001
Pressure = 392.12563
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0250000000000001
Pressure = -6970.446688
Pressure trial 2: scale=1.0200000000000002
Pressure = 25920.35101
Pressure trial 3: scale=1.0225000000000002
Pressure = 3851.54094
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0225000000000002
Pressure = 7239.76213
Pressure trial 2: scale=1.0325000000000002
Pressure = -49937.4557
Pressure trial 3: scale=1.0275000000000003
Pressure = -21032.43246
Pressure trial 4: scale=1.0225000000000004
Pressure = 8468.03794
Pressure trial 5: scale=1.0250000000000004
Pressure = -11136.60454
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0325
Pressure = -24795.48618
Pressure trial 2: scale=1.0275
Pressure = 17265.29784
Pressure trial 3: scale=1.03
Pressure = -10985.9381
Pressure trial 4: scale=1.02875
Pressure = 6197.96108
Pressure trial 5: scale=1.0293750000000002
Pressure = -9358.59938
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0293750000000002
Pressure = -5129.453319
Pressure trial 2: scale=1.0243750000000003
Pressure = 19282.5994
Pressure trial 3: scale=1.0268750000000002
Pressure = 18623.40615
Pressure trial 4: scale=1.0293750000000002
Pressure = 1615.09594
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0293750000000002
Pressure = 4228.59823
Production: at most 8 blocks of 10000 steps, including the first
slurm.65723958.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 19:13:17 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  |   00000000:01:00.0 Off |                    0 |
| N/A   42C    P0            123W /  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/110157c2-a304-4e1a-9585-5fe71e9df085/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/POSCAR_B2W4
POSCAR_B2W4
<re.Match object; span=(0, 11), match='POSCAR_B2W4'>
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/slurm.65723958.err
slurm.65723958.err
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/slurm.65723958.out
slurm.65723958.out
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4 from POSCAR_B2W4
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/110157c2-a304-4e1a-9585-5fe71e9df085/B2W4
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 
65723958