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Job 3f11b453-4356-473f-b872-638b16988c9e

Job Information

Name
NaCl
MLP
MatterSim-v1.0.0-5M
Status
Running
Worker
dt-login04.delta.ncsa.illinois.edu-4150549
Created
20261014 14:26:01
Updated
20261015 20:36:49

Melting Temperature

uMLIP: 885 +/- 2785 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 = 17
*** Generate a supercell from the current unitcell ***
The supercell is:
   6.8440300000000001        0.0000000000000000       -15.805606000000003     
   14.828733000000001       -6.4526120000000002        5.9271059999999967     
  -5.7033550000000002       -16.131530000000001       -1.9757059999999953     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    17.224    17.224    17.224    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.1230072552390889E-002   4.9953068385104112E-002  -1.9981227354041644E-002
  -8.8303857262443024E-004  -2.0310239216377039E-002  -5.3866304480079376E-002
  -5.4075797318322370E-002   2.1630318927328949E-002  -8.6521275709315788E-003
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 17 with 234 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = 28733.0867
Pressure trial 2: scale=1.01
Pressure = 21000.4642
Pressure trial 3: scale=1.02
Pressure = 14758.9555
Pressure trial 4: scale=1.03
Pressure = 9312.87289
Pressure trial 5: scale=1.04
Pressure = 4557.40047
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=1.04
Pressure = 20782.5411
Pressure trial 2: scale=1.05
Pressure = 16354.13598
Pressure trial 3: scale=1.06
Pressure = 12133.2819
Pressure trial 4: scale=1.07
Pressure = 9293.14788
Pressure trial 5: scale=1.08
Pressure = 6574.58904
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3493.3092015965130
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 13035.26781
Pressure trial 2: scale=1.05
Pressure = 8872.996594
Pressure trial 3: scale=1.06
Pressure = 5427.52618
Pressure trial 4: scale=1.07
Pressure = 2492.454036
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3485.6705983957836
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.07
Pressure = 4824.73378
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2784.7745565297528
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.07
Pressure = 5955.17259
Pressure trial 2: scale=1.08
Pressure = 3417.951078
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 4086.37853
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 3246.85909
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 6995.86751
Pressure trial 2: scale=1.09
Pressure = 4152.978077
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 4057.006287
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.09
Submitted POSCAR 
Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

NaCl/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 = 17
*** Generate a supercell from the current unitcell ***
The supercell is:
   6.8440300000000001        0.0000000000000000       -15.805606000000003     
   14.828733000000001       -6.4526120000000002        5.9271059999999967     
  -5.7033550000000002       -16.131530000000001       -1.9757059999999953     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    17.224    17.224    17.224    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.1230072552390889E-002   4.9953068385104112E-002  -1.9981227354041644E-002
  -8.8303857262443024E-004  -2.0310239216377039E-002  -5.3866304480079376E-002
  -5.4075797318322370E-002   2.1630318927328949E-002  -8.6521275709315788E-003
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 17 with 234 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = 28733.0867
Pressure trial 2: scale=1.01
Pressure = 21000.4642
Pressure trial 3: scale=1.02
Pressure = 14758.9555
Pressure trial 4: scale=1.03
Pressure = 9312.87289
Pressure trial 5: scale=1.04
Pressure = 4557.40047
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=1.04
Pressure = 20782.5411
Pressure trial 2: scale=1.05
Pressure = 16354.13598
Pressure trial 3: scale=1.06
Pressure = 12133.2819
Pressure trial 4: scale=1.07
Pressure = 9293.14788
Pressure trial 5: scale=1.08
Pressure = 6574.58904
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3493.3092015965130
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 13035.26781
Pressure trial 2: scale=1.05
Pressure = 8872.996594
Pressure trial 3: scale=1.06
Pressure = 5427.52618
Pressure trial 4: scale=1.07
Pressure = 2492.454036
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3485.6705983957836
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.07
Pressure = 4824.73378
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2784.7745565297528
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.07
Pressure = 5955.17259
Pressure trial 2: scale=1.08
Pressure = 3417.951078
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.08
Pressure = 4086.37853
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.08
Pressure = 3246.85909
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 6995.86751
Pressure trial 2: scale=1.09
Pressure = 4152.978077
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 4057.006287
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.09
slurm.22904780.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=/u/hqj/project/conda-envs/mattersim
Thu Oct 15 20:13:11 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 595.71.05              Driver Version: 595.71.05      CUDA Version: 13.2     |
+-----------------------------------------+------------------------+----------------------+
| 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 A40                     On  |   00000000:46:00.0 Off |                    0 |
|  0%   30C    P8             23W /  300W |       0MiB /  46068MiB |      0%      Default |
|                                         |                        |                  N/A |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
PyTorch: 2.8.0+cu128
PyTorch CUDA: 12.8
GPU: NVIDIA A40
Basic GPU check passed.
SLUSCHI_SITE=delta
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI source revision:
ed50133a01a88ff1339e5ff4f9f685c774a71e71
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/POSCAR
POSCAR
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/POSCAR_NaCl
POSCAR_NaCl
<re.Match object; span=(0, 11), match='POSCAR_NaCl'>
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/job.json
job.json
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/jobsub_gpu
jobsub_gpu
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/slurm.22904780.err
slurm.22904780.err
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/slurm.22904780.out
slurm.22904780.out
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/submit_stderr.log
submit_stderr.log
None
/projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/submit_stdout.log
submit_stdout.log
None
Preparing /projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/NaCl from POSCAR_NaCl
Selected MLP: MatterSim-v1.0.0-5M
  Running: /u/hqj/sluschi-up/src/SLUSCHI_lammps
  Submitted successfully: /projects/bhin/hqj/sluschi_auto/3f11b453-4356-473f-b872-638b16988c9e/NaCl
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
submit_stderr.log 

        

      
        

          submit_stdout.log
          
22904780