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Job eecf4f4a-3419-4aca-81d7-41c7c4a690e5

Job Information

Name
Cu
MLP
CHGNet-0.3.0
Space group
Fm-3m (225)
Materials Project
Cu
Status
Running
Worker
sc007-608694
Created
20261015 21:37:32
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:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 
Cu1
1.0
   2.1907198700000001    0.0000000000000000    1.2648124800000000
   0.7302402900000000    2.0654310599999999    1.2648124800000000
  -0.0000000000000000   -0.0000000000000000    2.5296249500000001
Cu
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cu

Returned Output Files

Cu/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:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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.65735185.out 
SLUSCHI_MLP=CHGNet-0.3.0
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 21:38:33 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   33C    P0            112W /  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/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/POSCAR_Cu
POSCAR_Cu
<re.Match object; span=(0, 9), match='POSCAR_Cu'>
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/slurm.65735185.err
slurm.65735185.err
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/slurm.65735185.out
slurm.65735185.out
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/Cu from POSCAR_Cu
Selected MLP: CHGNet-0.3.0
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/eecf4f4a-3419-4aca-81d7-41c7c4a690e5/Cu
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 
65735185