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Job 76da0a78-7004-428e-b4cc-dab7172664f2

Job Information

Name
AlNi3
MLP
CHGNet-0.3.0
Space group
Pm-3m (221)
Materials Project
AlNi3
Status
Running
Worker
sc007-608694
Created
20261015 21:37:04
Updated
20261015 23:03:18

Melting Temperature

Not available yet
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:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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
ERROR: trajectory scheduler failed; stopping
Stopped: smallcoex_lammps failed (exit 2).
Submitted POSCAR 
Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

AlNi3/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:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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
ERROR: trajectory scheduler failed; stopping
Stopped: smallcoex_lammps failed (exit 2).
slurm.65735112.out 
SLUSCHI_MLP=CHGNet-0.3.0
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 21:37:23 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:C1:00.0 Off |                    0 |
| N/A   38C    P0            117W /  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=CHGNet-0.3.0
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/POSCAR_AlNi3
POSCAR_AlNi3
<re.Match object; span=(0, 12), match='POSCAR_AlNi3'>
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/slurm.65735112.err
slurm.65735112.err
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/slurm.65735112.out
slurm.65735112.out
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/AlNi3 from POSCAR_AlNi3
Selected MLP: CHGNet-0.3.0
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/76da0a78-7004-428e-b4cc-dab7172664f2/AlNi3
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 
65735112