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Job 2da69ce1-624a-4ad4-8a04-82c7efcc4875

Job Information

Name
W
MLP
DPA-3.2-5M-OMat24
Space group
Im-3m (229)
Materials Project
mp-91
Status
Completed
Worker
sol-login01-1050738
Created
20260522 21:57:43
Updated
20260622 14:33:04

Melting Temperature

uMLIP: 3797 +/- 106 K
PBE Correction: 3259 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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
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 = -21142.490700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 10688.370160
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -5368.645372
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 2613.943057
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: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 22716.141400
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -51304.250100
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -14718.219130
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 22716.154600
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 4059.636054
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: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26613.111800
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -45571.987000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12011.057960
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 26613.120500
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6849.923722
New scale = 1.00375
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: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 16407.165785
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -51317.112400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -19158.626629
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 16407.352123
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -1674.533150
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/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 = 6629.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.7195081890577
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: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 96029.496000
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 30577.736000
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -29753.014597
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = -192.394340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/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 = 9716.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9755.4260132640538
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 44627.715300
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -12028.126260
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 14528.805871
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = 1704.866815
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12748.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12781.195851948123
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 42170.947700
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -4707.237670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17737.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17671.068434791319
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 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: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = -31767.314040
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -12847.512430
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 15633.865900
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = 140.643600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17731.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17713.032904912412
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 841.146790
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 2089.656274
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 1818.978569
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 931.958230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 8529.191750
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -34843.462620
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -15110.509414
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 9612.920560
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = -5502.264348
Step reduced to 0.00125
New scale = 1.0325000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 10189.990660
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -31599.392480
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -15011.263630
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 13586.889990
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = -3062.155820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3798.11 K
Uncertainty = 105.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.4590851667308 105.44592200125729
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.4590851667308        105.44592200125729     
 possibilities:
 current fit
           0   3797.4590851667308        105.44592200125729     
 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  -12.820235        0.128563          1000.100645  16.394421            -857.791710    -0.00000034   down        4.570e-09           Im-3m (229)
1500/1  -12.746592        0.191061          1486.281390  16.571039            -4495.780945   0.00000132    up          2.910e-09           Im-3m (229)
2000/1  -12.674860        0.260131          2023.580960  16.723795            -6711.787705   0.00000128    up          7.730e-09           Im-3m (229)
2800/1  -12.559575        0.358780          2790.974855  16.791156            24852.099495   -0.00000563   down        3.040e-08           P1 (1)     
3600/1  -12.387385        0.460358          3581.157995  17.090554            31362.582250   -0.00002521   down        1.220e-07           P1 (1)     
3600/2  -12.353298        0.459190          3572.072870  17.214519            18946.368885   -0.00003263   down        9.680e-08           P1 (1)     
3600/3  -12.372183        0.467979          3640.441900  17.173669            21787.244755   -0.00003495   down        1.220e-09           P1 (1)     
3600/4  -12.394661        0.468732          3646.305020  17.072425            30971.991400   -0.00002770   down        9.660e-08           P1 (1)     
4000/1  -11.772736        0.507963          3951.483085  18.798362            1570.972554    0.00003724    up          6.430e-05           P1 (1)     
4000/2  -11.746766        0.515831          4012.689240  19.079291            -20541.723120  0.00002002    up          6.830e-05           P1 (1)     
4000/3  -11.753819        0.512407          3986.054040  18.967649            -10396.762785  0.00002475    up          5.780e-05           P1 (1)     
4000/4  -11.744650        0.520705          4050.607370  19.066559            -18465.624256  0.00001119    up          6.020e-05           P1 (1)     
4400/1  -11.641327        0.560989          4363.978475  19.368961            -12766.342927  0.00002333    up          9.880e-05           P1 (1)     
500/1   -12.890389        0.066329          515.979497   16.253568            -927.789591    -0.00000047   down        1.080e-09           P-1 (2)    
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.67 K
Uncertainty = 105.36 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2da69ce1-624a-4ad4-8a04-82c7efcc4875/W/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 61
Total wall time                 = 13:53:15
Total seconds                  = 49995
Total GPU hours                = 13.89
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.674819654038
STD_LMP = 105.36184083851151
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.38207212
  PBE_energy_eV_per_atom = -12.48706778
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.74787060
  PBE_energy_eV_per_atom = -11.93012598
DH_LMP_raw_PBE = 0.63420151 eV/atom
DH_LMP_PBE = 0.54439909 eV/atom
DH_PBE = 0.46713937 eV/atom
Cp_solid_PBE = 1.64867211e-04 eV/atom/K
Cp_liquid_PBE = 2.84144918e-04 eV/atom/K
Cp_avg_PBE = 2.24506064e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.55694180 eV/atom
MT_PBE = 3258.71860177 K
Submitted POSCAR 
W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

No output files have been received yet.