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Job d85bfc58-b0c3-4828-9b54-066fd89b06c2

Job Information

Name
Ta2CN
MLP
MatterSim-v1.0.0-5M
Space group
Pm (6)
Materials Project
Ta2CN
Status
Running
Worker
sc007-608694
Created
20261015 20:52:57
Updated
20261015 22:25:49

Melting Temperature

uMLIP: 3279 +/- 13748 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:
   8.8904413880720004        8.8904413880720004        0.0000000000000000     
   8.8904413880730004       -8.8904413880730004        0.0000000000000000     
   2.2226103470180001       -2.2226103470180001       -8.8904413880730004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.573    12.573     9.430    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.6240177306700743E-002   5.6240177306694415E-002   0.0000000000000000     
   5.6240177306700743E-002  -5.6240177306694415E-002   0.0000000000000000     
   0.0000000000000000        2.8120088653344043E-002 -0.11248035461338883     
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/d85bfc58-b0c3-4828-9b54-066fd89b06c2/Ta16C8N8/Dir_lammps
['Ta', 'C', 'N']
elements: ['Ta', '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 = -10812.4558
Pressure trial 2: scale=0.995
Pressure = 26731.9423
Pressure trial 3: scale=0.9974999999999999
Pressure = 7616.828576
Pressure trial 4: scale=0.9999999999999999
Pressure = -10812.54268
Pressure trial 5: scale=0.9987499999999999
Pressure = -1748.160468
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 = 31847.794
Pressure trial 2: scale=1.0087499999999998
Pressure = -41951.5313
Pressure trial 3: scale=1.00375
Pressure = -7232.079619
Pressure trial 4: scale=0.9987499999999999
Pressure = 31849.8614
Pressure trial 5: scale=1.00125
Pressure = 12513.905865
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 = 54378.4769
Pressure trial 2: scale=1.01125
Pressure = -23163.6477
Pressure trial 3: scale=1.00625
Pressure = 21330.2663
Pressure trial 4: scale=1.00875
Pressure = 2582.2654
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=1.00875
Pressure = 73548.7842
Pressure trial 2: scale=1.01875
Pressure = 28457.5151
Pressure trial 3: scale=1.02875
Pressure = -36263.98329
Pressure trial 4: scale=1.0237500000000002
Pressure = 2292.312898
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 6620.1687544129454
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=1.0237500000000002
Pressure = 106749.0362
Pressure trial 2: scale=1.0337500000000002
Pressure = 59278.3754
Pressure trial 3: scale=1.0437500000000002
Pressure = 11433.98597
Pressure trial 4: scale=1.0537500000000002
Pressure = -24078.35291
Pressure trial 5: scale=1.0487500000000003
Pressure = -10421.506996
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 9749.7306726641582
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=1.0487500000000003
Pressure = 32188.800623
Pressure trial 2: scale=1.0587500000000003
Pressure = -4561.93512
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 14268.347663186842
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=1.0487500000000003
Pressure = 31540.4182
Pressure trial 2: scale=1.0587500000000003
Pressure = -17130.25035
Pressure trial 3: scale=1.0537500000000004
Pressure = -4333.44366
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 13747.830592670285
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 = -1079.1874
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Ta2CN | ATAT B1 SQS; full M; C0.5N0.5 anions
1.0
-2.222610347018 2.222610347018 8.890441388073
-2.222610347018 -2.222610347018 0.000000000000
8.890441388073 -8.890441388073 0.000000000000
Ta 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

Ta16C8N8/SLUSCHI.out 
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:
   8.8904413880720004        8.8904413880720004        0.0000000000000000     
   8.8904413880730004       -8.8904413880730004        0.0000000000000000     
   2.2226103470180001       -2.2226103470180001       -8.8904413880730004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.573    12.573     9.430    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.6240177306700743E-002   5.6240177306694415E-002   0.0000000000000000     
   5.6240177306700743E-002  -5.6240177306694415E-002   0.0000000000000000     
   0.0000000000000000        2.8120088653344043E-002 -0.11248035461338883     
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/d85bfc58-b0c3-4828-9b54-066fd89b06c2/Ta16C8N8/Dir_lammps
['Ta', 'C', 'N']
elements: ['Ta', '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 = -10812.4558
Pressure trial 2: scale=0.995
Pressure = 26731.9423
Pressure trial 3: scale=0.9974999999999999
Pressure = 7616.828576
Pressure trial 4: scale=0.9999999999999999
Pressure = -10812.54268
Pressure trial 5: scale=0.9987499999999999
Pressure = -1748.160468
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 = 31847.794
Pressure trial 2: scale=1.0087499999999998
Pressure = -41951.5313
Pressure trial 3: scale=1.00375
Pressure = -7232.079619
Pressure trial 4: scale=0.9987499999999999
Pressure = 31849.8614
Pressure trial 5: scale=1.00125
Pressure = 12513.905865
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 = 54378.4769
Pressure trial 2: scale=1.01125
Pressure = -23163.6477
Pressure trial 3: scale=1.00625
Pressure = 21330.2663
Pressure trial 4: scale=1.00875
Pressure = 2582.2654
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=1.00875
Pressure = 73548.7842
Pressure trial 2: scale=1.01875
Pressure = 28457.5151
Pressure trial 3: scale=1.02875
Pressure = -36263.98329
Pressure trial 4: scale=1.0237500000000002
Pressure = 2292.312898
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 6620.1687544129454
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=1.0237500000000002
Pressure = 106749.0362
Pressure trial 2: scale=1.0337500000000002
Pressure = 59278.3754
Pressure trial 3: scale=1.0437500000000002
Pressure = 11433.98597
Pressure trial 4: scale=1.0537500000000002
Pressure = -24078.35291
Pressure trial 5: scale=1.0487500000000003
Pressure = -10421.506996
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 9749.7306726641582
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=1.0487500000000003
Pressure = 32188.800623
Pressure trial 2: scale=1.0587500000000003
Pressure = -4561.93512
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 14268.347663186842
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=1.0487500000000003
Pressure = 31540.4182
Pressure trial 2: scale=1.0587500000000003
Pressure = -17130.25035
Pressure trial 3: scale=1.0537500000000004
Pressure = -4333.44366
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 13747.830592670285
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 = -1079.1874
Production: at most 8 blocks of 10000 steps, including the first
slurm.65731891.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 20:54:00 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   46C    P0            119W /  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/d85bfc58-b0c3-4828-9b54-066fd89b06c2/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/POSCAR_Ta16C8N8
POSCAR_Ta16C8N8
<re.Match object; span=(0, 15), match='POSCAR_Ta16C8N8'>
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/slurm.65731891.err
slurm.65731891.err
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/slurm.65731891.out
slurm.65731891.out
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/Ta16C8N8 from POSCAR_Ta16C8N8
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/d85bfc58-b0c3-4828-9b54-066fd89b06c2/Ta16C8N8
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 
65731891