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Job 27a48520-35d4-4920-aad5-ccf4b30025bf

Job Information

Name
La2Zr2O7
MLP
DPA-3.2-5M-OMat24
Space group
Fd-3m (227)
Materials Project
mp-4974
Status
Completed
Worker
sol-login01-1050738
Created
20260522 21:57:40
Updated
20260622 14:33:02

Melting Temperature

uMLIP: 3110 +/- 89 K
PBE Correction: 3097 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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       -10.807019120000000     
   0.0000000000000000        10.807019120000000        0.0000000000000000     
   10.807019120000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.807    10.807    10.807    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4   14 total:    22
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.2532454037149894E-002
   0.0000000000000000        9.2532454037149894E-002  -0.0000000000000000     
  -9.2532454037149894E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   16   16   56 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 7578.880910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29136.592400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10772.997450
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7579.138600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -1695.364806
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 18164.167800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16910.002580
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1014.334485
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 20431.337210
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -13633.819440
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 3122.353080
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 25704.116780
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -793.953490
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6620.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.4810715710464
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 30553.822000
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 7743.890410
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -9576.820200
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -7961.933549
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = 9474.499830
Step reduced to 0.0025
New scale = 1.0350000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9733.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.9905672881359
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 49454.105630
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 6020.357410
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -1215.232860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14274.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14309.488550428350
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 19660.197000
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 10034.288910
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -13864.434400
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = -16760.939982
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = -582.637130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13760.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13788.575877006384
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 7999.549790
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 321.818629
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -4123.879180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -17606.217573
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 741.278934
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 16687.901700
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -9372.870440
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -1038.239960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 10844.750740
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -4945.678530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -3411.793240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3195.61 K
Uncertainty = 3312.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3195.6052413790003 3326.8588862087727
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 2 2 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -4323.441580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 1807.539686
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 3629.356810
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3209.70 K
Uncertainty = 149.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3209.9132554090834 149.36150242741425
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
 current fit
           1   3209.9132554090834        149.36150242741425     
 possibilities:
 current fit
           0   3209.9132554090834        149.36150242741425     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using closest available scale or default: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 11300.296270
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -19170.261660
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = -14435.862070
New scale = 1.0500000000000012
==============================
Iteration 4
Current scale = 1.0500000000000012
Pressure = 4192.167045
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 2573.467700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 3182.408000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 6802.482820
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = 2635.728482
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 6489.124820
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -867.160970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -14298.266533
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -12501.779711
New scale = 1.0500000000000012
==============================
Iteration 3
Current scale = 1.0500000000000012
Pressure = 5280.136780
Step reduced to 0.0025
New scale = 1.052500000000001
==============================
Iteration 4
Current scale = 1.052500000000001
Pressure = -7768.455200
Step reduced to 0.00125
New scale = 1.0512500000000011
==============================
Iteration 5
Current scale = 1.0512500000000011
Pressure = 11797.187210
Step reduced to 0.000625
New scale = 1.0518750000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0518750000000012
==============================
Iteration 1
Current scale = 1.0518750000000012
Pressure = -5817.450620
Step reduced to 0.005
New scale = 1.0468750000000013
==============================
Iteration 2
Current scale = 1.0468750000000013
Pressure = -5326.941416
New scale = 1.0418750000000014
==============================
Iteration 3
Current scale = 1.0418750000000014
Pressure = 10918.026940
Step reduced to 0.0025
New scale = 1.0443750000000014
==============================
Iteration 4
Current scale = 1.0443750000000014
Pressure = -963.516047
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
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:/home/qhong7/anaconda3/envs/keras2_fixed/lib:/packages/apps/nvhpc/26.3-cuda-13.1/Linux_x86_64/26.3/cuda/13.1/lib64
Using scale from current temperature folder: 1.0443750000000014
==============================
Iteration 1
Current scale = 1.0443750000000014
Pressure = 11129.163460
New scale = 1.0543750000000014
==============================
Iteration 2
Current scale = 1.0543750000000014
Pressure = -6810.385590
Step reduced to 0.005
New scale = 1.0493750000000015
==============================
Iteration 3
Current scale = 1.0493750000000015
Pressure = -10065.446291
New scale = 1.0443750000000016
==============================
Iteration 4
Current scale = 1.0443750000000016
Pressure = 3451.489142
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3109.49 K
Uncertainty = 88.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3109.6550267701859 88.649611417194208
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 6 8
3400 0 4 4
3600 0 4 4
 current fit
           1   3109.6550267701859        88.649611417194208     
 possibilities:
 current fit
           0   3109.6550267701859        88.649611417194208     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg        
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  -----------
1000/1  -8.972194         0.125775          978.597371   15.074704            2256.194458   0.00000020    up          1.890e-08           P1 (1)     
1500/1  -8.903756         0.192912          1500.957060  15.376877            92.421823     -0.00000068   down        2.450e-08           P1 (1)     
2000/1  -8.825590         0.256841          1998.360495  15.601788            2130.628138   -0.00000068   down        4.120e-09           P1 (1)     
2800/1  -8.676909         0.358516          2789.445855  16.173008            2448.509327   -0.00000150   down        1.460e-07           P1 (1)     
2800/2  -8.684021         0.360342          2803.656725  16.246210            -4259.480099  -0.00000482   down        1.990e-07           P1 (1)     
2800/3  -8.648983         0.359691          2798.588250  16.401035            -6536.679292  -0.00000066   down        1.550e-08           P1 (1)     
2800/4  -8.680016         0.359360          2796.018670  16.183231            -2642.628035  -0.00000136   down        4.580e-08           P1 (1)     
3200/1  -8.512313         0.406806          3165.169430  16.955444            -10.319541    0.00000077    up          5.230e-07           P1 (1)     
3200/2  -8.378750         0.407635          3171.619445  18.048440            14316.207785  0.00001101    up          3.400e-05           P1 (1)     
3200/3  -8.383007         0.410864          3196.744110  17.992128            16507.326552  0.00000846    up          3.530e-05           P1 (1)     
3200/4  -8.463710         0.407600          3171.346070  17.027087            16016.034440  0.00000930    up          2.030e-06           P1 (1)     
3200/5  -8.374631         0.413381          3216.332690  18.550426            8070.385090   0.00000506    up          5.050e-05           P1 (1)     
3200/6  -8.378852         0.413092          3214.082450  17.921117            22683.376970  0.00001682    up          6.640e-05           P1 (1)     
3200/7  -8.370634         0.403652          3140.629840  18.394329            19797.518922  0.00000730    up          3.920e-05           P1 (1)     
3200/8  -8.454746         0.403219          3137.266190  17.192739            22706.394380  0.00001238    up          6.990e-06           P1 (1)     
3400/1  -8.370012         0.441578          3435.715775  17.835336            20049.697130  0.00001610    up          4.780e-05           P1 (1)     
3400/2  -8.334296         0.435245          3386.446105  18.822556            15875.135655  0.00000731    up          3.790e-05           P1 (1)     
3400/3  -8.344125         0.435895          3391.499535  18.330892            14905.133689  0.00000921    up          5.920e-05           P1 (1)     
3400/4  -8.339968         0.441666          3436.400010  18.639326            14379.013910  0.00000391    up          6.260e-05           P1 (1)     
3600/1  -8.287235         0.461830          3593.286520  18.938359            14777.927243  0.00000827    up          7.620e-05           P1 (1)     
3600/2  -8.282918         0.454820          3538.747530  19.078233            11945.286986  0.00000713    up          6.390e-05           P1 (1)     
3600/3  -8.287541         0.468725          3646.937255  19.235363            13247.515535  0.00000364    up          4.310e-05           P1 (1)     
3600/4  -8.286468         0.459992          3578.987950  19.357871            8704.422309   0.00000326    up          4.830e-05           P1 (1)     
500/1   -9.043350         0.064409          501.137984   14.827527            -1205.865954  0.00000014    up          4.270e-09           Fd-3m (227)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        6 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3109.79 K
Uncertainty = 88.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/27a48520-35d4-4920-aad5-ccf4b30025bf/La4Zr4O14/Dir_lammps/cost_table.out
Collected 87 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 87
Total wall time                 = 18:52:37
Total seconds                  = 67957
Total GPU hours                = 18.88
====================================

=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3109.7889785288376
STD_LMP = 88.14615434867687
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.61480057
  PBE_energy_eV_per_atom = -8.63390510
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.36546619
  PBE_energy_eV_per_atom = -8.38528448
DH_LMP_raw_PBE = 0.24933437 eV/atom
DH_LMP_PBE = 0.17529145 eV/atom
DH_PBE = 0.17457770 eV/atom
Cp_solid_PBE = 1.93773716e-04 eV/atom/K
Cp_liquid_PBE = 2.33397017e-04 eV/atom/K
Cp_avg_PBE = 2.13585366e-04 eV/atom/K
DeltaT_PBE = 346.67 K
DH_raw_PBE = 0.24862062 eV/atom
MT_PBE = 3097.12654797 K
Submitted POSCAR 
La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.