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Job efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b

Job Information

Name
W
MLP
CHGNet-0.3.0
Space group
Im-3m (229)
Materials Project
W
Status
Running
Worker
sc007-608694
Created
20261015 21:38:53
Updated
20261015 23:03:21

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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 
W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

W/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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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.65737556.out 
SLUSCHI_MLP=CHGNet-0.3.0
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 22:14:14 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   39C    P0            122W /  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/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/POSCAR_W
POSCAR_W
<re.Match object; span=(0, 8), match='POSCAR_W'>
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/slurm.65737556.err
slurm.65737556.err
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/slurm.65737556.out
slurm.65737556.out
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/W from POSCAR_W
Selected MLP: CHGNet-0.3.0
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/efe6dc7f-0eea-4b23-b0ec-0bf852f93c9b/W
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 
65737556