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Job 51c0869d-55a9-4e87-9e23-6d4cd1d56c6a

Job Information

Name
Y3Al5O12
MLP
MatterSim-v1.0.0-5M
Space group
Ia-3d (230)
Materials Project
mp-3050
Status
Running
Worker
sc007-608694
Created
20261015 21:07:55
Updated
20261015 22:25:50

Melting Temperature

uMLIP: 2050 +/- 10808 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:
   7.3599999996787346E-006   9.1299999995797521E-006  -12.003222520000000     
  -4.1799999994651671E-006   12.003226180000000       -9.1400000004071558E-006
   12.003221180000001       -4.1699999995259418E-006  -7.3600000005669131E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.003    12.003    12.003    90.000    90.000    90.000
In UNIT-cell, number of atoms:   12   20   48 total:    80
Inverse Matrix is:
  -5.1083698814205443E-008   2.8942819719762146E-008   8.3310970030837747E-002
  -6.3438144313869999E-008   8.3310935327280497E-002   2.9012226910261526E-008
  -8.3310960730315214E-002   6.3368737124954408E-008   5.1083698836721439E-008
In SUPER-cell, number of atoms:   24   40   96 total:  160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/Y12Al20O48/Dir_lammps
['Y', 'Al', 'O']
elements: ['Y', 'Al', 'O']
counts: [24, 40, 96]
solid atom IDs: 1:160
liquid atom IDs: 161:320
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 = 17228.6211
Pressure trial 2: scale=1.01
Pressure = -24110.196
Pressure trial 3: scale=1.0050000000000001
Pressure = -3842.847176
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=1.0050000000000001
Pressure = 21125.8506
Pressure trial 2: scale=1.0150000000000001
Pressure = -22263.3272
Pressure trial 3: scale=1.0100000000000002
Pressure = -1928.654908
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=1.0100000000000002
Pressure = 63375.5106
Pressure trial 2: scale=1.0200000000000002
Pressure = 35953.9471
Pressure trial 3: scale=1.0300000000000002
Pressure = 3422.806302
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=1.0300000000000002
Pressure = 35606.1046
Pressure trial 2: scale=1.0400000000000003
Pressure = 17951.36142
Pressure trial 3: scale=1.0500000000000003
Pressure = -7063.856559
Pressure trial 4: scale=1.0450000000000004
Pressure = 9063.31834
Pressure trial 5: scale=1.0475000000000003
Pressure = -2668.998541
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 6622.3759521961802
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=1.0475000000000003
Pressure = 31845.036
Pressure trial 2: scale=1.0575000000000003
Pressure = 17132.2442
Pressure trial 3: scale=1.0675000000000003
Pressure = 11134.59299
Pressure trial 4: scale=1.0775000000000003
Pressure = 5277.5514
Pressure trial 5: scale=1.0875000000000004
Pressure = -13421.54566
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 10807.415432073913
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=1.0475000000000003
Pressure = 19140.3985
Pressure trial 2: scale=1.0575000000000003
Pressure = 1532.19016
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Y12 Al20 O48
1.0
  -6.0016163599999999    6.0016106100000002    6.0016103699999999
   6.0016090000000002   -6.0016197399999998    6.0016121499999997
   6.0016121800000004    6.0016155700000002   -6.0016195100000003
Y Al O
12 20 48
direct
   0.8750015400000000    0.7500011800000000    0.6249993300000000 Y
   0.8750006700000000    0.6249997100000000    0.2500014800000000 Y
   0.6249980300000000    0.8749999200000000    0.7499986199999999 Y
   0.2500000300000000    0.8749991700000000    0.6249996000000000 Y
   0.7500010499999999    0.6249994900000000    0.8750005900000000 Y
   0.6249980700000000    0.2499972100000000    0.8750000600000000 Y
   0.1250001000000000    0.2499995500000000    0.3750000100000000 Y
   0.1250010300000000    0.3749991900000000    0.7500004400000000 Y
   0.3749994700000000    0.1250001200000000    0.2499984600000000 Y
   0.7499998900000000    0.1250012400000000    0.3749999500000000 Y
   0.2500003700000000    0.3750006200000000    0.1250009000000000 Y
   0.3749994300000000    0.7500008000000000    0.1250013800000000 Y
   0.1250008600000000    0.7500000800000000    0.8749984900000000 Al
   0.8749997600000000    0.2499994500000000    0.1250000700000000 Al
   0.7499999100000000    0.3749997600000000    0.6249998100000000 Al
   0.1249999100000000    0.8750000400000000    0.2500012700000000 Al
   0.2500005700000000    0.1249986700000000    0.8749989700000000 Al
   0.3749997800000000    0.6250016500000000    0.7500000500000000 Al
   0.3750005700000000    0.2499981600000000    0.6249995400000000 Al
   0.8750007900000000    0.1250018300000000    0.7500000400000000 Al
   0.6250003400000000    0.3750004100000000    0.2500005400000000 Al
   0.7499995200000000    0.8750006100000000    0.1250008700000000 Al
   0.2499996400000000    0.6250007300000000    0.3750007400000000 Al
   0.6249980400000000    0.7500003800000000    0.3749977200000000 Al
   0.4999988300000000   -0.0000006000000000    0.4999990500000000 Al
   0.0000002400000000    0.4999997300000000    0.0000011300000000 Al
   0.4999999600000000    0.5000007200000000    0.4999994300000000 Al
   0.0000009400000000    0.0000001200000000    0.5000005000000000 Al
   0.0000005400000000    0.0000003200000000   -0.0000002800000000 Al
   0.0000006200000000    0.5000005300000000    0.5000000200000000 Al
   0.4999996000000000    0.4999988700000000    0.0000005500000000 Al
   0.4999994100000000    0.0000004400000000   -0.0000003300000000 Al
   0.8819391100000000    0.4016456800000000    0.0812183200000000 O
   0.0812183600000000    0.8819391700000000    0.4016465300000000 O
   0.6992784600000000    0.5197062800000000    0.6180589900000000 O
   0.6795710000000000    0.0983535600000000    0.9802921200000000 O
   0.5197057600000000    0.4016442700000000    0.8204272600000000 O
   0.4187817000000000    0.8204282400000000    0.8007205800000000 O
   0.0812187600000000    0.6992798600000000    0.6795719200000000 O
   0.4016459400000000    0.0812180800000000    0.8819390000000000 O
   0.9802942100000001    0.8007229600000000    0.8819398700000000 O
   0.6795715800000000    0.0812174900000000    0.6992796600000000 O
   0.4016453600000000    0.8204273500000000    0.5197073000000000 O
   0.0983544700000000    0.6180618000000000    0.4187827200000000 O
   0.6180606000000000    0.4187817600000000    0.0983534500000000 O
   0.6992795500000000    0.6795727800000000    0.0812195500000000 O
   0.8819393700000000    0.9802922100000000    0.8007212300000000 O
   0.8007216600000000    0.8819408700000000    0.9802938700000000 O
   0.8204276300000000    0.5197074900000000    0.4016454100000000 O
   0.6180601100000001    0.6992782300000000    0.5197075200000000 O
   0.8204293700000000    0.8007214100000000    0.4187828100000000 O
   0.0197077200000000    0.1992792800000000    0.1180607600000000 O
   0.9802935600000000    0.6795718100000000    0.0983546100000000 O
   0.0983545700000000    0.9802927900000000    0.6795726500000000 O
   0.8007218699999999    0.4187813700000000    0.8204281800000000 O
   0.4187810000000000    0.0983524700000000    0.6180609200000000 O
   0.1180617900000000    0.5983550900000000    0.9187826800000000 O
   0.9187826100000001    0.1180606100000000    0.5983547500000000 O
   0.3007215900000000    0.4802929400000000    0.3819387300000000 O
   0.3204281100000000    0.9016468300000000    0.0197068400000000 O
   0.4802930300000000    0.5983536000000000    0.1795736400000000 O
   0.5812168300000000    0.1795721500000000    0.1992775400000000 O
   0.9187813900000000    0.3007212300000000    0.3204275100000000 O
   0.5983546100000000    0.9187829600000000    0.1180607100000000 O
   0.5812181500000000    0.9016461400000000    0.3819403500000000 O
   0.1992783700000000    0.5812175500000000    0.1795717400000000 O
   0.9016466000000000    0.0197071900000000    0.3204280500000000 O
   0.4802913400000000    0.3819386500000000    0.3007207200000000 O
   0.0197075100000000    0.3204277000000000    0.9016463700000000 O
   0.1795711500000000    0.1992775300000000    0.5812171500000000 O
   0.3819376700000000    0.3007199600000000    0.4802915600000000 O
   0.1795722100000000    0.4802932200000000    0.5983535400000000 O
   0.1992801100000000    0.1180610500000000    0.0197083600000000 O
   0.1180615500000000    0.0197087500000000    0.1992792400000000 O
   0.3007208600000000    0.3204275700000000    0.9187816200000000 O
   0.3819385400000000    0.5812174900000000    0.9016465900000000 O
   0.9016466000000000    0.3819394800000000    0.5812174000000000 O
   0.5983536100000000    0.1795720100000000    0.4802927300000000 O
   0.3204281000000000    0.9187820300000000    0.3007212600000000 O
   0.5197064200000000    0.6180609900000000    0.6992767100000000 O

Returned Output Files

Y12Al20O48/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:
   7.3599999996787346E-006   9.1299999995797521E-006  -12.003222520000000     
  -4.1799999994651671E-006   12.003226180000000       -9.1400000004071558E-006
   12.003221180000001       -4.1699999995259418E-006  -7.3600000005669131E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.003    12.003    12.003    90.000    90.000    90.000
In UNIT-cell, number of atoms:   12   20   48 total:    80
Inverse Matrix is:
  -5.1083698814205443E-008   2.8942819719762146E-008   8.3310970030837747E-002
  -6.3438144313869999E-008   8.3310935327280497E-002   2.9012226910261526E-008
  -8.3310960730315214E-002   6.3368737124954408E-008   5.1083698836721439E-008
In SUPER-cell, number of atoms:   24   40   96 total:  160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/Y12Al20O48/Dir_lammps
['Y', 'Al', 'O']
elements: ['Y', 'Al', 'O']
counts: [24, 40, 96]
solid atom IDs: 1:160
liquid atom IDs: 161:320
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 = 17228.6211
Pressure trial 2: scale=1.01
Pressure = -24110.196
Pressure trial 3: scale=1.0050000000000001
Pressure = -3842.847176
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=1.0050000000000001
Pressure = 21125.8506
Pressure trial 2: scale=1.0150000000000001
Pressure = -22263.3272
Pressure trial 3: scale=1.0100000000000002
Pressure = -1928.654908
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=1.0100000000000002
Pressure = 63375.5106
Pressure trial 2: scale=1.0200000000000002
Pressure = 35953.9471
Pressure trial 3: scale=1.0300000000000002
Pressure = 3422.806302
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=1.0300000000000002
Pressure = 35606.1046
Pressure trial 2: scale=1.0400000000000003
Pressure = 17951.36142
Pressure trial 3: scale=1.0500000000000003
Pressure = -7063.856559
Pressure trial 4: scale=1.0450000000000004
Pressure = 9063.31834
Pressure trial 5: scale=1.0475000000000003
Pressure = -2668.998541
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 6622.3759521961802
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=1.0475000000000003
Pressure = 31845.036
Pressure trial 2: scale=1.0575000000000003
Pressure = 17132.2442
Pressure trial 3: scale=1.0675000000000003
Pressure = 11134.59299
Pressure trial 4: scale=1.0775000000000003
Pressure = 5277.5514
Pressure trial 5: scale=1.0875000000000004
Pressure = -13421.54566
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 10807.415432073913
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=1.0475000000000003
Pressure = 19140.3985
Pressure trial 2: scale=1.0575000000000003
Pressure = 1532.19016
Production: at most 8 blocks of 10000 steps, including the first
slurm.65733757.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 21:17:57 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  |   00000000:81:00.0 Off |                    0 |
| N/A   48C    P0            126W /  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/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/POSCAR_Y12Al20O48
POSCAR_Y12Al20O48
<re.Match object; span=(0, 17), match='POSCAR_Y12Al20O48'>
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/slurm.65733757.err
slurm.65733757.err
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/slurm.65733757.out
slurm.65733757.out
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/Y12Al20O48 from POSCAR_Y12Al20O48
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/Y12Al20O48
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 
65733757