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Job 43860d73-c237-4e4e-ac0f-5436584b7793

Job Information

Name
Nb2CN
MLP
MatterSim-v1.0.0-5M
Space group
Pm (6)
Materials Project
Nb2CN
Status
Running
Worker
sc007-608694
Created
20261015 20:53:30
Updated
20261015 22:25:49

Melting Temperature

uMLIP: 3279 +/- 13785 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:
   8.9605589223439992        8.9605589223439992        0.0000000000000000     
   8.9605589223459994       -8.9605589223459994        0.0000000000000000     
   2.2401397305859998       -2.2401397305859998       -8.9605589223459994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.672    12.672     9.504    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.5800090634212866E-002   5.5800090634200418E-002   0.0000000000000000     
   5.5800090634212866E-002  -5.5800090634200418E-002   0.0000000000000000     
   0.0000000000000000        2.7900045317093981E-002 -0.11160018126840084     
In SUPER-cell, number of atoms:   64   32   32 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/Nb16C8N8/Dir_lammps
['Nb', 'C', 'N']
elements: ['Nb', 'C', 'N']
counts: [64, 32, 32]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -11509.62863
Pressure trial 2: scale=0.995
Pressure = 22699.2627
Pressure trial 3: scale=0.9974999999999999
Pressure = 5414.25779
Pressure trial 4: scale=0.9999999999999999
Pressure = -11509.67855
Pressure trial 5: scale=0.9987499999999999
Pressure = -3175.445557
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 = 26234.4731
Pressure trial 2: scale=1.0087499999999998
Pressure = -42032.2111
Pressure trial 3: scale=1.00375
Pressure = -8840.885419
Pressure trial 4: scale=0.9987499999999999
Pressure = 26235.9082
Pressure trial 5: scale=1.00125
Pressure = 8001.38786
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=1.00125
Pressure = 41524.6613
Pressure trial 2: scale=1.01125
Pressure = -23857.1423
Pressure trial 3: scale=1.00625
Pressure = 7398.25073
Pressure trial 4: scale=1.00875
Pressure = -8205.966477
Pressure trial 5: scale=1.0075
Pressure = 1188.325503
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=1.0075
Pressure = 130940.424
Pressure trial 2: scale=1.0175
Pressure = 70136.4818
Pressure trial 3: scale=1.0275
Pressure = 6762.0491
Pressure trial 4: scale=1.0375
Pressure = -41459.75642
Pressure trial 5: scale=1.0325000000000002
Pressure = -18301.12226
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 6609.6388054710669
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=1.0325000000000002
Pressure = 49595.2749
Pressure trial 2: scale=1.0425000000000002
Pressure = 12455.59965
Pressure trial 3: scale=1.0525000000000002
Pressure = -16170.474825
Pressure trial 4: scale=1.0475000000000003
Pressure = 751.330961
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9712.8044208414376
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 36101.5097
Pressure trial 2: scale=1.0575000000000003
Pressure = -3466.64938
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14242.807706846983
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 23068.2431
Pressure trial 2: scale=1.0575000000000003
Pressure = -10515.8965
Pressure trial 3: scale=1.0525000000000004
Pressure = 9867.08803
Pressure trial 4: scale=1.0550000000000004
Pressure = -10338.122224
Pressure trial 5: scale=1.0537500000000004
Pressure = 6.43797
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13784.395808955320
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0537500000000004
Pressure = -3895.4205
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Nb2CN | ATAT B1 SQS; full M; C0.5N0.5 anions
1.0
-2.240139730586 2.240139730586 8.960558922346
-2.240139730586 -2.240139730586 0.000000000000
8.960558922346 -8.960558922346 0.000000000000
Nb C N
16 8 8
Direct
0.250000000000 0.500000000000 0.187500000000
0.250000000000 0.500000000000 0.437500000000
0.250000000000 0.500000000000 0.687500000000
0.250000000000 0.500000000000 0.937500000000
0.750000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.250000000000
0.750000000000 0.500000000000 0.562500000000
0.000000000000 0.000000000000 0.500000000000
0.750000000000 0.500000000000 0.812500000000
0.000000000000 0.000000000000 0.750000000000
0.750000000000 0.500000000000 0.062500000000
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.000000000000 0.125000000000
0.500000000000 0.000000000000 0.375000000000
0.500000000000 0.000000000000 0.625000000000
0.500000000000 0.000000000000 0.875000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.500000000000
0.000000000000 0.500000000000 0.375000000000
0.250000000000 0.000000000000 0.562500000000
0.250000000000 0.000000000000 0.812500000000
0.000000000000 0.500000000000 0.125000000000
0.750000000000 0.000000000000 0.187500000000
0.750000000000 0.000000000000 0.937500000000
0.500000000000 0.500000000000 0.750000000000
0.500000000000 0.500000000000 0.000000000000
0.250000000000 0.000000000000 0.312500000000
0.000000000000 0.500000000000 0.625000000000
0.000000000000 0.500000000000 0.875000000000
0.250000000000 0.000000000000 0.062500000000
0.750000000000 0.000000000000 0.437500000000
0.750000000000 0.000000000000 0.687500000000

Returned Output Files

Nb16C8N8/SLUSCHI.out 
)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   8.9605589223439992        8.9605589223439992        0.0000000000000000     
   8.9605589223459994       -8.9605589223459994        0.0000000000000000     
   2.2401397305859998       -2.2401397305859998       -8.9605589223459994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.672    12.672     9.504    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.5800090634212866E-002   5.5800090634200418E-002   0.0000000000000000     
   5.5800090634212866E-002  -5.5800090634200418E-002   0.0000000000000000     
   0.0000000000000000        2.7900045317093981E-002 -0.11160018126840084     
In SUPER-cell, number of atoms:   64   32   32 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/Nb16C8N8/Dir_lammps
['Nb', 'C', 'N']
elements: ['Nb', 'C', 'N']
counts: [64, 32, 32]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -11509.62863
Pressure trial 2: scale=0.995
Pressure = 22699.2627
Pressure trial 3: scale=0.9974999999999999
Pressure = 5414.25779
Pressure trial 4: scale=0.9999999999999999
Pressure = -11509.67855
Pressure trial 5: scale=0.9987499999999999
Pressure = -3175.445557
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 = 26234.4731
Pressure trial 2: scale=1.0087499999999998
Pressure = -42032.2111
Pressure trial 3: scale=1.00375
Pressure = -8840.885419
Pressure trial 4: scale=0.9987499999999999
Pressure = 26235.9082
Pressure trial 5: scale=1.00125
Pressure = 8001.38786
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=1.00125
Pressure = 41524.6613
Pressure trial 2: scale=1.01125
Pressure = -23857.1423
Pressure trial 3: scale=1.00625
Pressure = 7398.25073
Pressure trial 4: scale=1.00875
Pressure = -8205.966477
Pressure trial 5: scale=1.0075
Pressure = 1188.325503
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=1.0075
Pressure = 130940.424
Pressure trial 2: scale=1.0175
Pressure = 70136.4818
Pressure trial 3: scale=1.0275
Pressure = 6762.0491
Pressure trial 4: scale=1.0375
Pressure = -41459.75642
Pressure trial 5: scale=1.0325000000000002
Pressure = -18301.12226
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 6609.6388054710669
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=1.0325000000000002
Pressure = 49595.2749
Pressure trial 2: scale=1.0425000000000002
Pressure = 12455.59965
Pressure trial 3: scale=1.0525000000000002
Pressure = -16170.474825
Pressure trial 4: scale=1.0475000000000003
Pressure = 751.330961
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9712.8044208414376
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 36101.5097
Pressure trial 2: scale=1.0575000000000003
Pressure = -3466.64938
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14242.807706846983
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 23068.2431
Pressure trial 2: scale=1.0575000000000003
Pressure = -10515.8965
Pressure trial 3: scale=1.0525000000000004
Pressure = 9867.08803
Pressure trial 4: scale=1.0550000000000004
Pressure = -10338.122224
Pressure trial 5: scale=1.0537500000000004
Pressure = 6.43797
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13784.395808955320
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0537500000000004
Pressure = -3895.4205
Production: at most 8 blocks of 10000 steps, including the first
slurm.65732060.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 20:56:20 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  |   00000000:41:00.0 Off |                    0 |
| N/A   37C    P0            114W /  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/43860d73-c237-4e4e-ac0f-5436584b7793/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/POSCAR_Nb16C8N8
POSCAR_Nb16C8N8
<re.Match object; span=(0, 15), match='POSCAR_Nb16C8N8'>
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/slurm.65732060.err
slurm.65732060.err
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/slurm.65732060.out
slurm.65732060.out
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/Nb16C8N8 from POSCAR_Nb16C8N8
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/Nb16C8N8
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 
65732060