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Job 5d4323e3-cb2b-4db7-83d4-a01fa3258740

Job Information

Name
Lu2CN
MLP
MatterSim-v1.0.0-5M
Space group
Pm (6)
Materials Project
Lu2CN
Status
Running
Worker
sc007-608694
Created
20261015 20:54:12
Updated
20261015 22:25:49

Melting Temperature

uMLIP: 2889 +/- 14378 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:
   7.0859285133779997        7.0859285133779997        0.0000000000000000     
   9.4479046845019994       -9.4479046845019994        0.0000000000000000     
   2.3619761711259999       -2.3619761711259999       -9.4479046845019994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.021    13.361    10.021    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   7.0562382764095974E-002   5.2921787073083183E-002   0.0000000000000000     
   7.0562382764095974E-002  -5.2921787073083183E-002   0.0000000000000000     
   0.0000000000000000        2.6460893536547198E-002 -0.10584357414616637     
In SUPER-cell, number of atoms:   48   24   24 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/Lu16C8N8/Dir_lammps
['Lu', 'C', 'N']
elements: ['Lu', 'C', 'N']
counts: [48, 24, 24]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 36922.9487
Pressure trial 2: scale=1.01
Pressure = -1285.174466
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 26738.8948
Pressure trial 2: scale=1.02
Pressure = -9210.16253
Pressure trial 3: scale=1.0150000000000001
Pressure = 7723.19056
Pressure trial 4: scale=1.0175
Pressure = 2144.92338
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=1.0175
Pressure = 35032.5628
Pressure trial 2: scale=1.0275
Pressure = 6920.2981
Pressure trial 3: scale=1.0375
Pressure = -15609.16493
Pressure trial 4: scale=1.0325000000000002
Pressure = -10627.85861
Pressure trial 5: scale=1.0275000000000003
Pressure = 4429.113003
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=1.0275000000000003
Pressure = 61140.3401
Pressure trial 2: scale=1.0375000000000003
Pressure = 22942.33332
Pressure trial 3: scale=1.0475000000000003
Pressure = 5250.400177
Pressure trial 4: scale=1.0575000000000003
Pressure = -13231.555569
Pressure trial 5: scale=1.0525000000000004
Pressure = 1144.43723
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 6628.0466595102216
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=1.0525000000000004
Pressure = 34527.2486
Pressure trial 2: scale=1.0625000000000004
Pressure = 5723.18527
Pressure trial 3: scale=1.0725000000000005
Pressure = 2758.23757
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 9732.6677931199101
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=1.0725000000000005
Pressure = 14497.33098
Pressure trial 2: scale=1.0825000000000005
Pressure = -1314.10042
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 14270.664754187319
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=1.0725000000000005
Pressure = 6193.15256
Pressure trial 2: scale=1.0825000000000005
Pressure = -6610.688729
Pressure trial 3: scale=1.0775000000000006
Pressure = -5584.45406
Pressure trial 4: scale=1.0725000000000007
Pressure = 19551.36781
Pressure trial 5: scale=1.0750000000000006
Pressure = 2612.82773
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14377.884591822765
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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=1.0725000000000005
Pressure = -13929.257516
Pressure trial 2: scale=1.0675000000000006
Pressure = 398.345165
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Lu2CN | ATAT B1 SQS; full M; C0.5N0.5 anions
1.0
-2.361976171126 2.361976171126 9.447904684502
-2.361976171126 -2.361976171126 0.000000000000
9.447904684502 -9.447904684502 0.000000000000
Lu 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

Lu16C8N8/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:
   7.0859285133779997        7.0859285133779997        0.0000000000000000     
   9.4479046845019994       -9.4479046845019994        0.0000000000000000     
   2.3619761711259999       -2.3619761711259999       -9.4479046845019994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.021    13.361    10.021    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   7.0562382764095974E-002   5.2921787073083183E-002   0.0000000000000000     
   7.0562382764095974E-002  -5.2921787073083183E-002   0.0000000000000000     
   0.0000000000000000        2.6460893536547198E-002 -0.10584357414616637     
In SUPER-cell, number of atoms:   48   24   24 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/Lu16C8N8/Dir_lammps
['Lu', 'C', 'N']
elements: ['Lu', 'C', 'N']
counts: [48, 24, 24]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 36922.9487
Pressure trial 2: scale=1.01
Pressure = -1285.174466
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 26738.8948
Pressure trial 2: scale=1.02
Pressure = -9210.16253
Pressure trial 3: scale=1.0150000000000001
Pressure = 7723.19056
Pressure trial 4: scale=1.0175
Pressure = 2144.92338
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=1.0175
Pressure = 35032.5628
Pressure trial 2: scale=1.0275
Pressure = 6920.2981
Pressure trial 3: scale=1.0375
Pressure = -15609.16493
Pressure trial 4: scale=1.0325000000000002
Pressure = -10627.85861
Pressure trial 5: scale=1.0275000000000003
Pressure = 4429.113003
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=1.0275000000000003
Pressure = 61140.3401
Pressure trial 2: scale=1.0375000000000003
Pressure = 22942.33332
Pressure trial 3: scale=1.0475000000000003
Pressure = 5250.400177
Pressure trial 4: scale=1.0575000000000003
Pressure = -13231.555569
Pressure trial 5: scale=1.0525000000000004
Pressure = 1144.43723
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 6628.0466595102216
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=1.0525000000000004
Pressure = 34527.2486
Pressure trial 2: scale=1.0625000000000004
Pressure = 5723.18527
Pressure trial 3: scale=1.0725000000000005
Pressure = 2758.23757
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 9732.6677931199101
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=1.0725000000000005
Pressure = 14497.33098
Pressure trial 2: scale=1.0825000000000005
Pressure = -1314.10042
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 14270.664754187319
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=1.0725000000000005
Pressure = 6193.15256
Pressure trial 2: scale=1.0825000000000005
Pressure = -6610.688729
Pressure trial 3: scale=1.0775000000000006
Pressure = -5584.45406
Pressure trial 4: scale=1.0725000000000007
Pressure = 19551.36781
Pressure trial 5: scale=1.0750000000000006
Pressure = 2612.82773
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14377.884591822765
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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=1.0725000000000005
Pressure = -13929.257516
Pressure trial 2: scale=1.0675000000000006
Pressure = 398.345165
Production: at most 8 blocks of 10000 steps, including the first
slurm.65732689.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 21:05:50 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  |   00000000:01:00.0 Off |                    0 |
| N/A   41C    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/5d4323e3-cb2b-4db7-83d4-a01fa3258740/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/POSCAR_Lu16C8N8
POSCAR_Lu16C8N8
<re.Match object; span=(0, 15), match='POSCAR_Lu16C8N8'>
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/slurm.65732689.err
slurm.65732689.err
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/slurm.65732689.out
slurm.65732689.out
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/Lu16C8N8 from POSCAR_Lu16C8N8
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/Lu16C8N8
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 
65732689