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Job 456a9446-4ad5-4f51-8968-75c2eaf2bee9

Job Information

Name
Al2O3
MLP
MatterSim-v1.0.0-5M
Space group
R-3c (167)
Materials Project
Al2O3
Status
Running
Worker
sc007-608694
Created
20261014 14:26:55
Updated
20261015 22:25:45

Melting Temperature

uMLIP: 1994 +/- 6808 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 = 20
*** Generate a supercell from the current unitcell ***
The supercell is:
   17.027092000000000        1.3640000000000000E-003   11.792268000000000     
  -10.055571000000000       -3.9656739999999999        17.045580000000001     
  0.79149299999999978       -19.832413999999996       -3.6662400000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    20.712    20.184    20.184    88.847    94.086    85.915
In UNIT-cell, number of atoms:    4    6 total:    10
Inverse Matrix is:
   4.2013892920056035E-002  -2.7866440784695967E-002   5.5750412754771743E-003
  -2.7852458181964997E-003  -8.5505423322761176E-003  -4.8712937096930788E-002
   2.4136949656109692E-002   4.0237901130919983E-002  -8.0442792052510138E-003
In SUPER-cell, number of atoms:  384  576 total:  960
POSCAR_STRCT atoms = 960
Accepted radius = 20 with 960 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [384, 576]
solid atom IDs: 1:960
liquid atom IDs: 961:1920
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 = 3228.301006
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=1.0
Pressure = 35734.2137
Pressure trial 2: scale=1.01
Pressure = -21746.7348
Pressure trial 3: scale=1.0050000000000001
Pressure = 6636.253461
Pressure trial 4: scale=1.0075
Pressure = -8058.95031
Pressure trial 5: scale=1.00625
Pressure = -902.640822
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=1.00625
Pressure = 103402.1194
Pressure trial 2: scale=1.01625
Pressure = 53942.9212
Pressure trial 3: scale=1.02625
Pressure = 19810.081
Pressure trial 4: scale=1.0362500000000001
Pressure = -8367.967959
Pressure trial 5: scale=1.0312500000000002
Pressure = -1011.927036
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=1.0312500000000002
Pressure = 60444.74389
Pressure trial 2: scale=1.0412500000000002
Pressure = 24962.8734
Pressure trial 3: scale=1.0512500000000002
Pressure = 7466.229
Pressure trial 4: scale=1.0612500000000002
Pressure = -9250.17474
Pressure trial 5: scale=1.0562500000000004
Pressure = -5001.242629
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2000/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2009.6456680000001 7068.0629361254705
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0562500000000004
Pressure = -18443.3791
Pressure trial 2: scale=1.0512500000000005
Pressure = -10450.6964
Pressure trial 3: scale=1.0462500000000006
Pressure = -4842.18279
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 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': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1994.1655440000000 6807.6547482892292
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0562500000000004
Submitted POSCAR 
Al4 O6
1.0
   4.2567729999999999    0.0003410000000000    2.9480670000000000
   1.5445100000000000    3.9666869999999999    2.9480659999999999
   0.0004970000000000    0.0003390000000000    5.1779560000000000
Al O
4 6
direct
   0.6479040000000000    0.6479030000000000    0.6479030000000000 Al
   0.8520970000000000    0.8520970000000000    0.8520970000000000 Al
   0.1479040000000000    0.1479030000000000    0.1479030000000000 Al
   0.3520970000000000    0.3520960000000000    0.3520960000000000 Al
   0.4438550000000000    0.0561450000000000    0.7500010000000000 O
   0.9438550000000000    0.2500010000000000    0.5561450000000000 O
   0.0561440000000000    0.7500000000000000    0.4438550000000000 O
   0.7500010000000000    0.4438560000000000    0.0561440000000000 O
   0.2500000000000000    0.5561440000000000    0.9438550000000000 O
   0.5561440000000000    0.9438560000000000    0.2499990000000000 O

Returned Output Files

Al4O6/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 = 20
*** Generate a supercell from the current unitcell ***
The supercell is:
   17.027092000000000        1.3640000000000000E-003   11.792268000000000     
  -10.055571000000000       -3.9656739999999999        17.045580000000001     
  0.79149299999999978       -19.832413999999996       -3.6662400000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    20.712    20.184    20.184    88.847    94.086    85.915
In UNIT-cell, number of atoms:    4    6 total:    10
Inverse Matrix is:
   4.2013892920056035E-002  -2.7866440784695967E-002   5.5750412754771743E-003
  -2.7852458181964997E-003  -8.5505423322761176E-003  -4.8712937096930788E-002
   2.4136949656109692E-002   4.0237901130919983E-002  -8.0442792052510138E-003
In SUPER-cell, number of atoms:  384  576 total:  960
POSCAR_STRCT atoms = 960
Accepted radius = 20 with 960 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [384, 576]
solid atom IDs: 1:960
liquid atom IDs: 961:1920
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 = 3228.301006
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=1.0
Pressure = 35734.2137
Pressure trial 2: scale=1.01
Pressure = -21746.7348
Pressure trial 3: scale=1.0050000000000001
Pressure = 6636.253461
Pressure trial 4: scale=1.0075
Pressure = -8058.95031
Pressure trial 5: scale=1.00625
Pressure = -902.640822
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=1.00625
Pressure = 103402.1194
Pressure trial 2: scale=1.01625
Pressure = 53942.9212
Pressure trial 3: scale=1.02625
Pressure = 19810.081
Pressure trial 4: scale=1.0362500000000001
Pressure = -8367.967959
Pressure trial 5: scale=1.0312500000000002
Pressure = -1011.927036
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=1.0312500000000002
Pressure = 60444.74389
Pressure trial 2: scale=1.0412500000000002
Pressure = 24962.8734
Pressure trial 3: scale=1.0512500000000002
Pressure = 7466.229
Pressure trial 4: scale=1.0612500000000002
Pressure = -9250.17474
Pressure trial 5: scale=1.0562500000000004
Pressure = -5001.242629
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 2000/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2009.6456680000001 7068.0629361254705
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0562500000000004
Pressure = -18443.3791
Pressure trial 2: scale=1.0512500000000005
Pressure = -10450.6964
Pressure trial 3: scale=1.0462500000000006
Pressure = -4842.18279
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 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': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1994.1655440000000 6807.6547482892292
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0562500000000004
slurm.65700728.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 15:11:00 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  |   00000000:41:00.0 Off |                    0 |
| N/A   38C    P0            115W /  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/456a9446-4ad5-4f51-8968-75c2eaf2bee9/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/POSCAR_Al4O6
POSCAR_Al4O6
<re.Match object; span=(0, 12), match='POSCAR_Al4O6'>
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/slurm.65700728.err
slurm.65700728.err
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/slurm.65700728.out
slurm.65700728.out
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/Al4O6 from POSCAR_Al4O6
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/Al4O6
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 
65700728