Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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 = 10
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.180290823208948
-5.9999999999999999E-016 10.180290823208948 5.9999999999999999E-016
10.180290823208948 0.0000000000000000 5.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.180 10.180 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
5.7893643277080449E-018 -0.0000000000000000 9.8229020895965746E-002
5.7893643277080449E-018 9.8229020895965746E-002 5.7893643277080449E-018
-9.8229020895965746E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 10 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [32, 64]
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 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 31227.755100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13094.791100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7737.076610
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -2211.342420
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 27647.940800
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -15514.665730
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 6444.705260
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -3429.004964
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 25280.519910
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -14759.665768
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 10931.340470
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -2502.300360
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 27289.935670
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -11051.292922
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 12387.517574
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -6617.435610
Step reduced to 0.00125
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 2331.228400
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 6624.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.2115591912689
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 ...
Using closest available scale or default: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 46712.484600
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = 7923.581210
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = -9089.144939
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = -500.963950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 9737.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9755.2301134693971
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 ...
Using closest available scale or default: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 47583.521100
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = 21226.110300
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = -1636.136420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14282.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14282.692995804622
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 13819.682330
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -3323.359940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14385.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14361.018621663379
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1493.457991
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 7591.895860
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -31030.590430
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = -18724.061412
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = -727.555110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = 10277.071890
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = -13844.169730
Step reduced to 0.005
New scale = 1.0487500000000007
==============================
Iteration 3
Current scale = 1.0487500000000007
Pressure = -2145.083760
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = -2347.238460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 377.184413
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 5866.419398
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -9421.222558
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = 3806.829430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3200.27 K
Uncertainty = 12648.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3200.2671888000004 12641.948729164724
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -4930.216446
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 7719.246590
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = 9200.674700
New scale = 1.0837500000000004
==============================
Iteration 3
Current scale = 1.0837500000000004
Pressure = -4483.660860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0837500000000004
==============================
Iteration 1
Current scale = 1.0837500000000004
Pressure = -2965.922700
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3210.27 K
Uncertainty = 150.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3209.3775223182893 150.99255059666942
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
current fit
1 3209.3775223182893 150.99255059666942
possibilities:
current fit
0 3209.3775223182893 150.99255059666942
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -3719.124650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -8341.252300
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = 8603.519950
Step reduced to 0.0025
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = 24053.509510
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = 15387.843320
New scale = 1.0612500000000005
==============================
Iteration 5
Current scale = 1.0612500000000005
Pressure = -10201.924110
Step reduced to 0.00125
New scale = 1.0600000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 3534.365290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -8461.189851
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 20726.887800
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 14094.019800
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = 8280.718440
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = -4813.198640
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -1894.120680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -1535.975348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -6447.110450
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = -6617.205340
New scale = 1.0487500000000007
==============================
Iteration 3
Current scale = 1.0487500000000007
Pressure = 9531.557200
Step reduced to 0.0025
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 1692.735535
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 6616.520300
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = 12363.118410
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = -15144.655000
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 4
Current scale = 1.0662500000000008
Pressure = -15607.665480
New scale = 1.061250000000001
==============================
Iteration 5
Current scale = 1.061250000000001
Pressure = -7479.074214
New scale = 1.056250000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 5 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3145.33 K
Uncertainty = 77.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3145.9693092809357 76.950195479363046
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 5 8
3400 0 4 4
3600 0 4 4
current fit
1 3145.9693092809357 76.950195479363046
possibilities:
current fit
0 3145.9693092809357 76.950195479363046
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 -9.316285 0.126035 980.151028 12.188849 756.482016 0.00000042 up 1.840e-09 P1 (1)
1500/1 -9.246005 0.193902 1507.943925 12.384049 6419.749070 -0.00000094 down 1.570e-08 P1 (1)
2000/1 -9.156881 0.256263 1992.920265 12.695886 1354.820014 0.00000065 up 2.690e-07 P1 (1)
2800/1 -8.983677 0.363916 2830.115625 13.398103 -4555.596182 0.00000075 up 8.540e-08 P1 (1)
2800/2 -8.980083 0.360409 2802.847085 13.370535 -289.989730 0.00000288 up 4.270e-07 P1 (1)
2800/3 -8.964020 0.359831 2798.345570 13.381200 2709.093831 0.00000234 up 7.240e-07 P1 (1)
2800/4 -8.969254 0.360974 2807.237770 13.356574 6785.146456 -0.00000006 down 6.840e-07 P1 (1)
3200/1 -8.827120 0.413305 3214.205720 14.126787 47381.281050 0.00000825 up 2.030e-05 P1 (1)
3200/2 -8.854477 0.403139 3135.146250 13.904383 5991.578595 0.00000622 up 1.020e-06 P1 (1)
3200/3 -8.842544 0.413225 3213.582545 14.102127 6772.485550 0.00000662 up 1.270e-06 P1 (1)
3200/4 -8.805335 0.406160 3158.641040 14.356907 35716.156750 0.00000895 up 1.620e-05 P1 (1)
3200/5 -8.782757 0.415433 3230.754945 15.233890 19821.902745 0.00000684 up 1.040e-04 P1 (1)
3200/6 -8.798972 0.405849 3156.221420 14.297174 41217.038000 0.00001353 up 3.470e-05 P1 (1)
3200/7 -8.854149 0.408039 3173.256315 13.912848 11056.602379 0.00000642 up 8.350e-08 P1 (1)
3200/8 -8.825689 0.404418 3145.097730 13.941100 34422.607950 0.00000927 up 1.060e-05 P1 (1)
3400/1 -8.742164 0.439703 3419.499675 15.526906 22463.769095 0.00000574 up 5.930e-05 P1 (1)
3400/2 -8.761421 0.444172 3454.253520 14.808774 39784.053600 0.00001184 up 3.510e-05 P1 (1)
3400/3 -8.750996 0.434672 3380.371520 14.892622 35246.981280 0.00001086 up 5.710e-05 P1 (1)
3400/4 -8.751633 0.434333 3377.740160 14.889530 28912.841005 0.00000825 up 4.250e-05 P1 (1)
3600/1 -8.699560 0.464603 3613.143635 15.435548 33728.319670 0.00000944 up 6.490e-05 P1 (1)
3600/2 -8.710654 0.466326 3626.543960 15.391349 27732.086905 0.00000416 up 5.630e-05 P1 (1)
3600/3 -8.685275 0.452905 3522.173115 16.153116 21468.927835 0.00000360 up 7.750e-05 P1 (1)
3600/4 -8.692952 0.467873 3638.577600 16.125425 15422.403793 0.00000249 up 3.930e-05 P1 (1)
500/1 -9.388121 0.064481 501.455331 11.991438 -291.003525 -0.00000026 down 6.540e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 5 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3146.04 K
Uncertainty = 77.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/cost_table.out
Collected 91 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 91
Total wall time = 15:40:56
Total seconds = 56456
Total GPU hours = 15.68
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3146.038625197826
STD_LMP = 77.16181565750068
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -17.64896736
PBE_energy_eV_per_atom = -17.84058346
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -17.60066375
PBE_energy_eV_per_atom = -17.80254565
DH_LMP_raw_PBE = 0.04830361 eV/atom
DH_LMP_PBE = 0.04830361 eV/atom
DH_PBE = 0.03803781 eV/atom
Cp_solid_PBE = 4.09718199e-04 eV/atom/K
Cp_liquid_PBE = 4.87924349e-04 eV/atom/K
Cp_avg_PBE = 4.48821274e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.03803781 eV/atom
MT_PBE = 2477.42180967 K
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.