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Job e4a861d2-02ce-40c4-b172-272d621a3703

Job Information

Name
Ta5Si3
MLP
MatterSim-v1.0.0-5M
Space group
I4/mcm (140)
Materials Project
mp-1989
Status
Running
Worker
sc007-608694
Created
20261015 18:34:20
Updated
20261015 22:26:55

Melting Temperature

uMLIP: 2452 +/- 10438 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:
  -11.768811380000001        2.0000000000000000E-008   5.6621696999999998     
  -4.5118792700000006       -5.7107302299999994       -9.3779479900000009     
   2.7244139999999999       -11.448936959999999        5.6626844399999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.060    11.871    13.060    90.006    90.000    90.000
In UNIT-cell, number of atoms:   10    6 total:    16
Inverse Matrix is:
  -6.8998958113046557E-002  -3.2016714900751884E-002   1.5969938598477187E-002
  -3.1736194376353212E-008  -4.0532996210918590E-002  -6.7126493569742957E-002
   3.3196510615186053E-002  -6.6546694611347393E-002   3.3193494087291220E-002
In SUPER-cell, number of atoms:   80   48 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/e4a861d2-02ce-40c4-b172-272d621a3703/Ta10Si6/Dir_lammps
['Ta', 'Si']
elements: ['Ta', 'Si']
counts: [80, 48]
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 = -7543.62326
Pressure trial 2: scale=0.995
Pressure = 17926.86735
Pressure trial 3: scale=0.9974999999999999
Pressure = 4937.462213
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 = 25675.9784
Pressure trial 2: scale=1.0074999999999998
Pressure = -27356.286
Pressure trial 3: scale=1.0025
Pressure = -1129.14952
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=1.0025
Pressure = 25948.4737
Pressure trial 2: scale=1.0125
Pressure = -24990.8901
Pressure trial 3: scale=1.0075
Pressure = -784.263665
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 = 70580.6662
Pressure trial 2: scale=1.0175
Pressure = 23798.4838
Pressure trial 3: scale=1.0275
Pressure = -16732.30232
Pressure trial 4: scale=1.0225000000000002
Pressure = 2355.925643
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 6632.3326698329502
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=1.0225000000000002
Pressure = 42306.2511
Pressure trial 2: scale=1.0325000000000002
Pressure = 6653.88799
Pressure trial 3: scale=1.0425000000000002
Pressure = -21133.80413
Pressure trial 4: scale=1.0375000000000003
Pressure = -10206.66952
Pressure trial 5: scale=1.0325000000000004
Pressure = 5034.543458
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 10788.904505612736
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=1.0225000000000002
Pressure = 21152.1139
Pressure trial 2: scale=1.0325000000000002
Pressure = -14216.58523
Pressure trial 3: scale=1.0275000000000003
Pressure = 2049.73213
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 10437.012334123685
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=1.0275000000000003
Pressure = 7382.742568
Pressure trial 2: scale=1.0375000000000003
Pressure = -31665.03528
Pressure trial 3: scale=1.0325000000000004
Pressure = -14028.1363
Pressure trial 4: scale=1.0275000000000005
Pressure = 11439.24527
Pressure trial 5: scale=1.0300000000000005
Pressure = -2874.3046
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=1.0300000000000005
Pressure = -3421.59397
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=1.0300000000000005
Pressure = 534.679746
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=1.0325000000000004
Pressure = 8156.82297
Pressure trial 2: scale=1.0425000000000004
Pressure = -24613.19036
Pressure trial 3: scale=1.0375000000000005
Pressure = -15226.183245
Pressure trial 4: scale=1.0325000000000006
Pressure = 4992.172168
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=1.0325000000000006
Pressure = 10985.754056
Pressure trial 2: scale=1.0425000000000006
Pressure = -19976.686544
Pressure trial 3: scale=1.0375000000000008
Pressure = -13135.11547
Pressure trial 4: scale=1.0325000000000009
Pressure = 6688.45116
Pressure trial 5: scale=1.0350000000000008
Pressure = -3105.10376
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Ta10 Si6
1.0
   5.8844056900000004   -0.0000000100000000   -2.8310848499999999
  -1.3622069999999999    5.7244684799999996   -2.8313422199999998
  -0.0051597100000000   -0.0068691200000000    7.5201875300000003
Ta Si
10 6
direct
   0.1851559400000000    0.0151710800000000    0.7002042600000000 Ta
   0.0150493200000000    0.5151710800000000    0.7002042600000000 Ta
   0.6851422500000000    0.1852617800000000    0.7004601499999999 Ta
   0.9849506800000000    0.4848299200000000    0.2997957400000000 Ta
   0.5153189000000000    0.6852617800000000    0.7004601499999999 Ta
   0.8148440600000000    0.9848289200000000    0.2997957400000000 Ta
   0.4846811000000000    0.3147382200000000    0.2995398500000000 Ta
   0.3148577500000000    0.8147382200000000    0.2995398500000000 Ta
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ta
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Ta
   0.6296750900000000    0.1296763200000000    0.0000959300000000 Si
   0.8704198500000000    0.6296763200000000    0.0000959300000000 Si
   0.1295801500000000    0.3703236800000000    0.9999040700000000 Si
   0.3703249100000000    0.8703236800000000    0.9999040700000000 Si
   0.7499641900000000    0.7500000000000000    0.5000000000000000 Si
   0.2500358100000000    0.2500000000000000    0.5000000000000000 Si

Returned Output Files

Ta10Si6/SLUSCHI.out 
   16
Inverse Matrix is:
  -6.8998958113046557E-002  -3.2016714900751884E-002   1.5969938598477187E-002
  -3.1736194376353212E-008  -4.0532996210918590E-002  -6.7126493569742957E-002
   3.3196510615186053E-002  -6.6546694611347393E-002   3.3193494087291220E-002
In SUPER-cell, number of atoms:   80   48 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/e4a861d2-02ce-40c4-b172-272d621a3703/Ta10Si6/Dir_lammps
['Ta', 'Si']
elements: ['Ta', 'Si']
counts: [80, 48]
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 = -7543.62326
Pressure trial 2: scale=0.995
Pressure = 17926.86735
Pressure trial 3: scale=0.9974999999999999
Pressure = 4937.462213
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 = 25675.9784
Pressure trial 2: scale=1.0074999999999998
Pressure = -27356.286
Pressure trial 3: scale=1.0025
Pressure = -1129.14952
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=1.0025
Pressure = 25948.4737
Pressure trial 2: scale=1.0125
Pressure = -24990.8901
Pressure trial 3: scale=1.0075
Pressure = -784.263665
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 = 70580.6662
Pressure trial 2: scale=1.0175
Pressure = 23798.4838
Pressure trial 3: scale=1.0275
Pressure = -16732.30232
Pressure trial 4: scale=1.0225000000000002
Pressure = 2355.925643
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 6632.3326698329502
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=1.0225000000000002
Pressure = 42306.2511
Pressure trial 2: scale=1.0325000000000002
Pressure = 6653.88799
Pressure trial 3: scale=1.0425000000000002
Pressure = -21133.80413
Pressure trial 4: scale=1.0375000000000003
Pressure = -10206.66952
Pressure trial 5: scale=1.0325000000000004
Pressure = 5034.543458
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 10788.904505612736
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=1.0225000000000002
Pressure = 21152.1139
Pressure trial 2: scale=1.0325000000000002
Pressure = -14216.58523
Pressure trial 3: scale=1.0275000000000003
Pressure = 2049.73213
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 10437.012334123685
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=1.0275000000000003
Pressure = 7382.742568
Pressure trial 2: scale=1.0375000000000003
Pressure = -31665.03528
Pressure trial 3: scale=1.0325000000000004
Pressure = -14028.1363
Pressure trial 4: scale=1.0275000000000005
Pressure = 11439.24527
Pressure trial 5: scale=1.0300000000000005
Pressure = -2874.3046
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=1.0300000000000005
Pressure = -3421.59397
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=1.0300000000000005
Pressure = 534.679746
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=1.0325000000000004
Pressure = 8156.82297
Pressure trial 2: scale=1.0425000000000004
Pressure = -24613.19036
Pressure trial 3: scale=1.0375000000000005
Pressure = -15226.183245
Pressure trial 4: scale=1.0325000000000006
Pressure = 4992.172168
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=1.0325000000000006
Pressure = 10985.754056
Pressure trial 2: scale=1.0425000000000006
Pressure = -19976.686544
Pressure trial 3: scale=1.0375000000000008
Pressure = -13135.11547
Pressure trial 4: scale=1.0325000000000009
Pressure = 6688.45116
Pressure trial 5: scale=1.0350000000000008
Pressure = -3105.10376
Production: at most 8 blocks of 10000 steps, including the first
slurm.65722953.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 19:02:30 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   43C    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/e4a861d2-02ce-40c4-b172-272d621a3703/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/POSCAR_Ta10Si6
POSCAR_Ta10Si6
<re.Match object; span=(0, 14), match='POSCAR_Ta10Si6'>
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/slurm.65722953.err
slurm.65722953.err
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/slurm.65722953.out
slurm.65722953.out
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/Ta10Si6 from POSCAR_Ta10Si6
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/e4a861d2-02ce-40c4-b172-272d621a3703/Ta10Si6
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 
65722953