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Job 8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9

Job Information

Name
ZrB2
MLP
DPA-3.2-5M-OMat24
Space group
P6/mmm (191)
Materials Project
ZrB2
Status
Running
Worker
sc007-608694
Created
20261015 20:25:01
Updated
20261015 22:25:48

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       -10.657164180000001     
  -7.9188089700000006        8.2294698799999999        0.0000000000000000     
   7.9188180300000006        8.2294699300000005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.657    11.421    11.421    87.796    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -6.3140772480489937E-002   6.3140772096863931E-002
   0.0000000000000000        6.0757289570244725E-002   6.0757220057213679E-002
  -9.3833592418203687E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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
DeepMD environment loaded
CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu
LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib:
Pressure trial 1: scale=1.0
Pressure = -825.910621
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
DeepMD environment loaded
CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu
LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib:
Pressure trial 1: scale=1.0
Pressure = 25266.3718
Pressure trial 2: scale=1.01
Pressure = -33213.9871
Pressure trial 3: scale=1.0050000000000001
Pressure = -5421.01459
Pressure trial 4: scale=1.0000000000000002
Pressure = 25266.3774
Pressure trial 5: scale=1.0025000000000002
Pressure = 9877.74399
Production: at most 8 blocks of 10000 steps, including the first
Submitted POSCAR 
Zr1 B2
1.0
   3.1675254000000002    0.0000000100000000    0.0000000000000000
  -1.5837611899999999    2.7431566300000001    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.5523880600000002
Zr B
1 2
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

ZrB2/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       -10.657164180000001     
  -7.9188089700000006        8.2294698799999999        0.0000000000000000     
   7.9188180300000006        8.2294699300000005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.657    11.421    11.421    87.796    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -6.3140772480489937E-002   6.3140772096863931E-002
   0.0000000000000000        6.0757289570244725E-002   6.0757220057213679E-002
  -9.3833592418203687E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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
DeepMD environment loaded
CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu
LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib:
Pressure trial 1: scale=1.0
Pressure = -825.910621
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
DeepMD environment loaded
CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu
LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib:
Pressure trial 1: scale=1.0
Pressure = 25266.3718
Pressure trial 2: scale=1.01
Pressure = -33213.9871
Pressure trial 3: scale=1.0050000000000001
Pressure = -5421.01459
Pressure trial 4: scale=1.0000000000000002
Pressure = 25266.3774
Pressure trial 5: scale=1.0025000000000002
Pressure = 9877.74399
Production: at most 8 blocks of 10000 steps, including the first
slurm.65729920.out 
SLUSCHI_MLP=DPA-3.2-5M-OMat24
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 20:31:59 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  |   00000000:01:00.0 Off |                    0 |
| N/A   43C    P0            125W /  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=DPA-3.2-5M-OMat24
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/POSCAR_ZrB2
POSCAR_ZrB2
<re.Match object; span=(0, 11), match='POSCAR_ZrB2'>
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/slurm.65729920.err
slurm.65729920.err
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/slurm.65729920.out
slurm.65729920.out
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/ZrB2 from POSCAR_ZrB2
Selected MLP: DPA-3.2-5M-OMat24
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/8f0a683d-a2ad-4704-b6ce-f1c6e60bfbc9/ZrB2
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 
65729920