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Job a5120cdc-baac-4b70-a050-deae1288087e

Job Information

Name
TiAl
MLP
DPA-3.2-5M-OMat24
Space group
P4/mmm (123)
Materials Project
mp-1953
Status
Completed
Worker
sol-login03-2242784
Created
20260524 15:37:12
Updated
20260622 14:33:52

Melting Temperature

uMLIP: 2859 +/- 45 K
PBE Correction: 2588 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:
   5.6215036200000004        5.6215036200000004       -8.1328438399999996     
   5.6215036200000004        5.6215036200000004        8.1328438399999996     
   8.4322554300000014       -8.4322554300000014        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.373    11.373    11.925    90.000    90.000    91.303
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.4472087345200355E-002   4.4472087345200355E-002   5.9296116460267140E-002
   4.4472087345200355E-002   4.4472087345200355E-002  -5.9296116460267140E-002
  -6.1479109870625527E-002   6.1479109870625527E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
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 = 2921.362279
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: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 20342.604000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9748.390100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4589.468100
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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 24184.216600
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4597.310759
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 11736.100110
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -14045.098030
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -890.674521
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/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 = 6618.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.5810213602099
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 23057.138780
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 480.442790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10800.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.699252083026
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 11068.503090
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -12134.999550
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1254.770260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10422.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10437.771139796680
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1063.926949
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 806.079530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -1911.434475
Converged!
Now running full trajectory...
Completed!
==============================
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4949.990280
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6021.620836
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -13016.964120
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -4093.706010
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2468.636430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2812.98 K
Uncertainty = 6891.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2812.9785644606236 6890.4364683374160
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 12642.345400
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -5242.540506
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 2250.517989
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2828.02 K
Uncertainty = 8957.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2828.0155034182785 8976.0163846574560
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1687.368476
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 759.834020
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 4351.029097
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2895.78 K
Uncertainty = 157.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2895.8870365733992 159.42854321863445
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
 current fit
           1   2895.8870365733992        159.42854321863445     
 possibilities:
 current fit
           0   2895.8870365733992        159.42854321863445     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -11514.731300
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -3457.513785
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 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 = 2433.054468
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 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 = 8252.101977
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -10413.275950
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -1934.944553
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 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: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 6833.243900
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -9752.358920
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -1869.180150
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -11192.727260
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -596.337914
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1438.365943
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1002.431480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4543.621344
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        7 |        1 |        8
    3000 |        0 |        4 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.00 K
Uncertainty = 44.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2858.8137160890587 44.775788369445358
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 7 1 8
3000 0 4 4
3200 0 4 4
 current fit
           1   2858.8137160890587        44.775788369445358     
 possibilities:
 current fit
           0   2858.8137160890587        44.775788369445358     
 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  -6.059459         0.129968          1010.739510  16.685800            2211.508592   -0.00000043   down        1.590e-08           P4/mmm (123)
1500/1  -5.978442         0.190101          1478.382795  17.053793            873.859003    0.00000060    up          3.990e-08           P1 (1)      
2000/1  -5.891715         0.255465          1986.714080  17.487189            -1533.096217  -0.00000027   down        3.150e-08           P1 (1)      
2400/1  -5.813499         0.311617          2423.393820  17.913026            -4803.824705  0.00000120    up          1.100e-08           P1 (1)      
2400/2  -5.815543         0.309957          2410.487380  17.902271            -4593.009120  0.00000132    up          6.390e-08                       
2400/3  -5.812308         0.309881          2409.893850  17.909975            -4174.877749  0.00000169    up          8.620e-08           P1 (1)      
2400/4  -5.812706         0.311983          2426.244810  17.905724            -4119.893045  0.00000238    up          1.460e-07           P1 (1)      
2800/1  -5.585827         0.339829          2642.794440  18.505512            15541.581510  0.00003396    up          1.540e-05           P1 (1)      
2800/2  -5.700646         0.365034          2838.808395  18.450249            -4074.346860  0.00000578    up          3.750e-07           P1 (1)      
2800/3  -5.711818         0.359587          2796.447965  18.346778            -2451.428872  0.00000164    up          6.990e-07           P1 (1)      
2800/4  -5.708752         0.354542          2757.220285  18.315626            -273.028494   0.00000418    up          1.380e-07           P1 (1)      
2800/5  -5.697093         0.360500          2803.552895  18.457656            -4177.942737  0.00000679    up          4.820e-08           P1 (1)      
2800/6  -5.640506         0.352939          2744.751990  18.598029            717.872281    0.00001484    up          1.540e-06           P1 (1)      
2800/7  -5.688115         0.354469          2756.648670  18.459321            -3171.671513  0.00000953    up          8.030e-08           P1 (1)      
2800/8  -5.702087         0.365619          2843.362530  18.446528            -5313.777663  0.00000628    up          1.310e-07           P1 (1)      
3000/1  -5.396871         0.378662          2944.797865  19.594396            11761.933210  0.00002884    up          1.030e-04           P1 (1)      
3000/2  -5.428650         0.380471          2958.858735  19.185347            21623.177370  0.00004989    up          1.050e-04           P1 (1)      
3000/3  -5.432636         0.383226          2980.286350  19.085012            22977.923350  0.00004471    up          1.040e-04           P1 (1)      
3000/4  -5.374007         0.382263          2972.794835  20.198933            -3422.987831  0.00001027    up          1.420e-04           P1 (1)      
3200/1  -5.348925         0.407714          3170.726140  20.217290            3610.703755   0.00001637    up          1.190e-04           P1 (1)      
3200/2  -5.344254         0.411815          3202.616780  20.340366            -476.281171   0.00001600    up          1.770e-04           P1 (1)      
3200/3  -5.342637         0.405101          3150.402710  20.291500            2341.334436   0.00001511    up          1.490e-04           P1 (1)      
3200/4  -5.335014         0.407186          3166.623910  20.472824            -1900.606151  0.00001554    up          1.360e-04           P1 (1)      
500/1   -6.127437         0.064013          497.815719   16.430546            -699.747049   -0.00000015   down        6.160e-09           P4/mmm (123)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        7 |        1 |        8
    3000 |        0 |        4 |        4
    3200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2858.75 K
Uncertainty = 45.36 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a5120cdc-baac-4b70-a050-deae1288087e/TiAl/Dir_lammps/cost_table.out
Collected 66 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 66
Total wall time                 = 19:00:46
Total seconds                  = 68446
Total GPU hours                = 19.01
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2858.7517552702625
STD_LMP = 45.36321969921386
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.69205759
  PBE_energy_eV_per_atom = -5.79314791
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.42960927
  PBE_energy_eV_per_atom = -5.55142303
DH_LMP_raw_PBE = 0.26244832 eV/atom
DH_LMP_PBE = 0.21911470 eV/atom
DH_PBE = 0.19839126 eV/atom
Cp_solid_PBE = 1.80556751e-04 eV/atom/K
Cp_liquid_PBE = 4.47397461e-04 eV/atom/K
Cp_avg_PBE = 2.70835126e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.24172488 eV/atom
MT_PBE = 2588.37666505 K
Submitted POSCAR 
Ti1 Al1
1.0
   2.8107518100000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    2.8107518100000002   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.0664219199999998
Ti Al
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ti
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.