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 = 8
*** Generate a supercell from the current unitcell ***
The supercell is:
5.0901454116044738 5.0901454116044738 -5.0901454116044729
5.0901454116044738 5.0901454116044738 5.0901454116044746
5.0901454116044738 -5.0901454116044738 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
8.816 8.816 7.199 90.000 90.000 70.529
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
4.9114510447982880E-002 4.9114510447982866E-002 9.8229020895965746E-002
4.9114510447982880E-002 4.9114510447982866E-002 -9.8229020895965746E-002
-9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 8 to 9
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [16, 32]
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 = 35800.049200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10591.509632
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11854.985688
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -251.439040
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 = 29103.502660
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -14220.494070
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 8156.627280
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -5163.614110
Step reduced to 0.00125
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 2653.791532
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 35065.462700
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -16999.883160
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = 13321.504762
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 8138.493907
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = -7797.102364
Step reduced to 0.00125
New scale = 1.0225000000000002
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 = 31403.455300
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -8912.657490
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 3958.240202
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/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 = 6625.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.4503571939813
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 59512.918120
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 28462.087400
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -16809.573630
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -811.083130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/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 = 10799.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10817.744082549090
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 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 35797.107340
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -9083.291735
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 20042.338360
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 6752.913821
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 3437.493860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10838.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10880.300258157002
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 17990.727920
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -23659.671550
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 4511.857540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1216.551444
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3916.056977
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 7923.580180
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -19526.170100
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -22177.549750
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 3382.999200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 558.912970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3518.117700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2413.52 K
Uncertainty = 9197.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9171.9304703174057
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 14126.485000
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -19384.187920
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -4977.751330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -1139.179043
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 7230.089700
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -20114.013630
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -8184.339686
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -4972.431695
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3240.34 K
Uncertainty = 8343.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3240.3424690164002 8356.4106701593537
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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 ...
Using closest available scale or default: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 92.691442
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4351.22 K
Uncertainty = 9853.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4351.2192815569997 9878.7780859295908
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 1 0 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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: 1 MD duplicate(s) at 3600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 11675.540600
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 441.921040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 1390.548390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -9611.117962
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = 10052.258090
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 770.404262
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 14553.754180
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -5472.209790
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = 26870.481530
Step reduced to 0.0025
New scale = 1.0625000000000009
==============================
Iteration 4
Current scale = 1.0625000000000009
Pressure = 4967.844220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 2 | 2 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3070.75 K
Uncertainty = 12616.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3070.7536274298000 12620.160922148312
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 2 2 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
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: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = -8259.259730
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = 32222.084200
Step reduced to 0.0025
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -1804.308150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 13198.566900
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = 19279.151200
New scale = 1.080000000000001
==============================
Iteration 3
Current scale = 1.080000000000001
Pressure = -10621.017071
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 4
Current scale = 1.075000000000001
Pressure = 14596.739910
Step reduced to 0.0025
New scale = 1.077500000000001
==============================
Iteration 5
Current scale = 1.077500000000001
Pressure = -1773.464530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.077500000000001
==============================
Iteration 1
Current scale = 1.077500000000001
Pressure = 4762.973810
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/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2968.14 K
Uncertainty = 10477.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2968.1368359304447 10504.380502599099
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 2 2 4
3600 0 4 4
current fit
1 2968.1368359304447 10504.380502599099
possibilities:
current fit
1 2968.1368359304447 10472.626931231760
possibilities:
500.00000000000000 2 0 2
1 2940.2574881772430 10377.635352913949
1000.0000000000000 2 0 2
1 2949.4629817934310 10031.810978897418
1000.0000000000000 2 0 2
1 2949.4629817934310 10060.238118410245
1500.0000000000000 2 0 2
1 2971.1016523243529 9736.6762180768583
1500.0000000000000 2 0 2
1 2971.1016523243529 9761.9700007906686
2000.0000000000000 8 0 8
1 2963.5403481906278 1759.7642459794683
2000.0000000000000 7 1 8
1 2882.2155223426998 12980.195805893703
2400.0000000000000 6 2 8
1 2915.2161915411052 10525.271873023132
2400.0000000000000 7 1 8
1 2988.3996469514304 2821.9252568832762
2800.0000000000000 6 2 8
1 3016.1417726457098 10209.476686893620
2800.0000000000000 5 3 8
1 2913.8367006970002 11751.023201838521
3200.0000000000000 4 4 8
1 3001.9699214642005 11810.011723137981
3200.0000000000000 3 5 8
1 2927.4112984597000 692.12030863907103
3600.0000000000000 0 8 8
1 2930.4938252383840 220.15065697848951
750.00000000000000 4 0 4
1 2946.9381816967589 9676.9595470283020
1250.0000000000000 4 0 4
1 2950.1737778519991 8310.3429000010983
1750.0000000000000 4 0 4
1 2950.3596634001774 2849.2457066947300
2200.0000000000000 3 1 4
1 2904.1753944792558 11117.235844754350
2600.0000000000000 3 1 4
1 2931.8692397562900 10112.647010526956
3000.0000000000000 2 2 4
1 2980.3654052940001 11515.292299156608
3400.0000000000000 1 3 4
1 2961.0099626238916 720.10404123410990
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.077500000000001
==============================
Iteration 1
Current scale = 1.077500000000001
Pressure = -8603.156740
Step reduced to 0.005
New scale = 1.0725000000000011
==============================
Iteration 2
Current scale = 1.0725000000000011
Pressure = -7647.411960
New scale = 1.0675000000000012
==============================
Iteration 3
Current scale = 1.0675000000000012
Pressure = -4329.976093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0675000000000012
==============================
Iteration 1
Current scale = 1.0675000000000012
Pressure = -5977.823670
Step reduced to 0.005
New scale = 1.0625000000000013
==============================
Iteration 2
Current scale = 1.0625000000000013
Pressure = 10872.933400
Step reduced to 0.0025
New scale = 1.0650000000000013
==============================
Iteration 3
Current scale = 1.0650000000000013
Pressure = 11294.229260
New scale = 1.0675000000000012
==============================
Iteration 4
Current scale = 1.0675000000000012
Pressure = -6675.976111
Step reduced to 0.00125
New scale = 1.0662500000000013
==============================
Iteration 5
Current scale = 1.0662500000000013
Pressure = -7151.945960
New scale = 1.0650000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0650000000000013
==============================
Iteration 1
Current scale = 1.0650000000000013
Pressure = -10066.099310
Step reduced to 0.005
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -5258.613580
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = 13736.329000
Step reduced to 0.0025
New scale = 1.0575000000000014
==============================
Iteration 4
Current scale = 1.0575000000000014
Pressure = 20158.778800
New scale = 1.0600000000000014
==============================
Iteration 5
Current scale = 1.0600000000000014
Pressure = 4107.335116
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0600000000000014
==============================
Iteration 1
Current scale = 1.0600000000000014
Pressure = 3273.327880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2929.05 K
Uncertainty = 218.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2929.0037871995937 218.18539327331908
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 2 2 4
3600 0 8 8
current fit
1 2929.0037871995937 218.18539327331908
possibilities:
current fit
1 2928.8398295704037 219.60826694080234
possibilities:
500.00000000000000 2 0 2
1 2929.0419877847867 218.80106486241553
1000.0000000000000 2 0 2
1 2929.1470291310911 218.01091505156506
1000.0000000000000 2 0 2
1 2929.7476492070909 218.37412888734391
1500.0000000000000 2 0 2
1 2929.4428500711747 216.76935553041781
1500.0000000000000 2 0 2
1 2928.8611550334244 215.68221552754864
2000.0000000000000 8 0 8
1 2942.4947848952584 193.45537314738957
2000.0000000000000 7 1 8
1 2913.9690305231024 396.30030394910773
2400.0000000000000 6 2 8
1 2905.7120119488573 228.42873520623525
2400.0000000000000 7 1 8
1 2976.1337383323344 178.43491883675162
2800.0000000000000 6 2 8
1 2984.8016521572513 200.24218627215967
2800.0000000000000 5 3 8
1 2898.0544591359812 199.86604603046408
3200.0000000000000 4 4 8
1 2986.6282845614810 223.06058681358951
3200.0000000000000 3 5 8
1 2898.1801382713925 186.84764876446991
3600.0000000000000 0 16 16
1 2853.1012642560677 157.35223532057705
750.00000000000000 4 0 4
1 2930.2306499187398 218.88467123967880
1250.0000000000000 4 0 4
1 2930.7343460268057 215.56032825477101
1750.0000000000000 4 0 4
1 2934.6804722960610 202.87993538541664
2200.0000000000000 3 1 4
1 2891.5832835988695 276.03226713817321
2600.0000000000000 3 1 4
1 2937.8656973153006 204.16090147385489
3000.0000000000000 2 2 4
1 2946.3843140739436 201.53155957192902
3400.0000000000000 1 3 4
1 2922.9305267344657 197.05181504271516
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2678.484670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2435.927740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3190.318920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 11238.029180
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -19771.620997
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -6161.244400
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = -8551.204010
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = 10081.952124
Step reduced to 0.0025
New scale = 1.0350000000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2800 | 3 | 1 | 4
3200 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2906.65 K
Uncertainty = 228.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2905.5986044288866 228.55973794401228
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2800 3 1 4
3200 2 2 4
3600 0 8 8
current fit
1 2905.5986044288866 228.55973794401228
possibilities:
current fit
1 2905.6032457606475 227.48318585325751
possibilities:
500.00000000000000 2 0 2
1 2906.7282417013307 228.93842867662786
1000.0000000000000 2 0 2
1 2905.0008216633032 226.78822725185020
1000.0000000000000 2 0 2
1 2906.4071355443948 227.66334910867363
1500.0000000000000 2 0 2
1 2906.3177505721396 225.21744493973546
1500.0000000000000 2 0 2
1 2906.1878972631257 224.48428294686977
2000.0000000000000 8 0 8
1 2909.8258959306836 201.65543942110389
2000.0000000000000 7 1 8
1 2926.3575116204561 385.74969048055095
2400.0000000000000 12 4 16
1 2893.8093556522440 234.96346550111451
2400.0000000000000 14 2 16
1 2970.5322749469046 177.43533413299832
2800.0000000000000 6 2 8
1 2971.3890453213276 229.92511558506834
2800.0000000000000 5 3 8
1 2887.9268897843754 205.83202033135589
3200.0000000000000 4 4 8
1 2967.7555633547618 240.11854854324912
3200.0000000000000 3 5 8
1 2871.0174014726399 183.73565537678917
3600.0000000000000 0 16 16
1 2805.0255438460194 145.78689006130014
750.00000000000000 4 0 4
1 2906.5852663107867 227.92031109556928
1250.0000000000000 4 0 4
1 2903.6973725026792 222.52390513989383
1750.0000000000000 4 0 4
1 2904.7768399781371 208.67583375112036
2200.0000000000000 3 1 4
1 2892.1738706164306 274.34691795699280
2600.0000000000000 3 1 4
1 2925.6529647719221 217.56589769740540
3000.0000000000000 2 2 4
1 2928.2161453280432 215.32485802930393
3400.0000000000000 1 3 4
1 2894.9005164880473 194.44953011394986
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -15314.687052
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -8487.433123
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 12328.950070
Step reduced to 0.0025
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 22066.220080
New scale = 1.050000000000001
==============================
Iteration 5
Current scale = 1.050000000000001
Pressure = -2154.567280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -10694.008020
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = 19799.313100
Step reduced to 0.0025
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = 8216.037578
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = -2131.705170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 8628.573750
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = 18915.679400
New scale = 1.070000000000001
==============================
Iteration 3
Current scale = 1.070000000000001
Pressure = -22801.154950
Step reduced to 0.005
New scale = 1.065000000000001
==============================
Iteration 4
Current scale = 1.065000000000001
Pressure = -18913.518320
New scale = 1.0600000000000012
==============================
Iteration 5
Current scale = 1.0600000000000012
Pressure = -9490.886890
New scale = 1.0550000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = 4979.968800
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [16, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2800 | 3 | 1 | 4
3200 | 2 | 5 | 7
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2816.28 K
Uncertainty = 166.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2816.7174727849483 167.24651971996596
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2800 3 1 4
3200 2 5 7
3600 0 8 8
current fit
1 2816.7174727849483 167.24651971996596
possibilities:
current fit
1 2816.2758989096310 166.40583848325906
possibilities:
500.00000000000000 2 0 2
1 2817.1136444744129 166.69098766065468
1000.0000000000000 2 0 2
1 2816.8373423728754 166.01623295656128
1000.0000000000000 2 0 2
1 2815.5506423775519 166.55680112658399
1500.0000000000000 2 0 2
1 2816.6938413352959 165.52998087306781
1500.0000000000000 2 0 2
1 2816.8610147441500 165.10659249341600
2000.0000000000000 8 0 8
1 2829.5757998432255 153.98097036411249
2000.0000000000000 7 1 8
1 2766.6687129627358 206.56485619699393
2400.0000000000000 12 4 16
1 2797.4514470752024 156.58599453962435
2400.0000000000000 14 2 16
1 2891.4759561212004 134.71282861663522
2800.0000000000000 6 2 8
1 2878.1115974626255 157.26173182938368
2800.0000000000000 4 4 8
1 2750.4038425530530 147.28272986474494
3200.0000000000000 4 10 14
1 2820.0118216413935 151.01811522881684
3200.0000000000000 5 9 14
1 2873.1413119685431 166.71980966581597
3600.0000000000000 0 16 16
1 2768.7941390371984 134.05301722015392
750.00000000000000 4 0 4
1 2816.2711982724904 165.93646733514717
1250.0000000000000 4 0 4
1 2818.1949974243698 166.07129276955789
1750.0000000000000 4 0 4
1 2822.4604049564814 159.73361222198685
2200.0000000000000 3 1 4
1 2781.4464396268650 178.33828993153463
2600.0000000000000 3 1 4
1 2838.5205419824106 153.06460087870153
3000.0000000000000 2 2 4
1 2848.2939620796074 160.34891214574191
3400.0000000000000 0 4 4
1 2775.3331632419718 141.72527814087147
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
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: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = 2747.810800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = 17148.532240
New scale = 1.0650000000000013
==============================
Iteration 2
Current scale = 1.0650000000000013
Pressure = -24925.949630
Step reduced to 0.005
New scale = 1.0600000000000014
==============================
Iteration 3
Current scale = 1.0600000000000014
Pressure = -2043.174050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0600000000000014
==============================
Iteration 1
Current scale = 1.0600000000000014
Pressure = 11593.983040
New scale = 1.0700000000000014
==============================
Iteration 2
Current scale = 1.0700000000000014
Pressure = 6072.560800
New scale = 1.0800000000000014
==============================
Iteration 3
Current scale = 1.0800000000000014
Pressure = 3229.883120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0800000000000014
==============================
Iteration 1
Current scale = 1.0800000000000014
Pressure = -24153.347857
Step reduced to 0.005
New scale = 1.0750000000000015
==============================
Iteration 2
Current scale = 1.0750000000000015
Pressure = -4546.648567
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2800 | 3 | 1 | 4
3200 | 2 | 5 | 7
3400 | 0 | 4 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2775.55 K
Uncertainty = 141.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2773.9441470515544 141.05381672315283
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2800 3 1 4
3200 2 5 7
3400 0 4 4
3600 0 8 8
current fit
1 2773.9441470515544 141.05381672315283
possibilities:
current fit
1 2774.6170983227821 140.99376886449218
possibilities:
500.00000000000000 2 0 2
1 2775.4147505931287 141.72545877099842
1000.0000000000000 2 0 2
1 2775.0186825365836 141.59047744873430
1000.0000000000000 2 0 2
1 2774.7015333652771 141.75089267426912
1500.0000000000000 2 0 2
1 2774.7787519231356 140.88927505040405
1500.0000000000000 2 0 2
1 2774.5990525614411 141.09946740956698
2000.0000000000000 8 0 8
1 2787.3182792440880 132.74448550655953
2000.0000000000000 7 1 8
1 2700.9429402538303 160.15922594495132
2400.0000000000000 12 4 16
1 2750.0437307953989 125.91785978069875
2400.0000000000000 14 2 16
1 2851.7121274576230 113.79860877104130
2800.0000000000000 6 2 8
1 2834.4346028283794 128.59814701005220
2800.0000000000000 4 4 8
1 2724.2321123109568 129.21785842439166
3200.0000000000000 4 10 14
1 2791.3440374761749 136.33934255193276
3200.0000000000000 5 9 14
1 2832.8403649557072 144.70690554774788
3400.0000000000000 0 8 8
1 2752.4065972369317 129.94077560324305
3400.0000000000000 1 7 8
1 2790.4989075091203 143.32025140605134
3600.0000000000000 0 16 16
1 2751.7049337049948 126.70694579929931
750.00000000000000 4 0 4
1 2775.2167862635702 142.11727379370822
1250.0000000000000 4 0 4
1 2775.1118660044849 140.99828719033295
1750.0000000000000 4 0 4
1 2779.7873136384915 137.52617023976060
2200.0000000000000 3 1 4
1 2728.0485617781442 143.81689722327846
2600.0000000000000 3 1 4
1 2795.7920900163276 126.66838259929996
3000.0000000000000 2 2 4
1 2808.7302712105084 135.87258862955764
3300.0000000000000 0 4 4
1 2745.5553031547211 129.53803222191439
3500.0000000000000 0 4 4
1 2756.6837684057277 131.45044174798610
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 12529.599410
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -17426.913980
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 6847.896390
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -12899.761860
Step reduced to 0.00125
New scale = 1.041250000000001
==============================
Iteration 5
Current scale = 1.041250000000001
Pressure = -2089.985994
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -455.520760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -5732.779280
Step reduced to 0.005
New scale = 1.036250000000001
==============================
Iteration 2
Current scale = 1.036250000000001
Pressure = 7765.559560
Step reduced to 0.0025
New scale = 1.038750000000001
==============================
Iteration 3
Current scale = 1.038750000000001
Pressure = 12191.849593
New scale = 1.041250000000001
==============================
Iteration 4
Current scale = 1.041250000000001
Pressure = -8745.916916
Step reduced to 0.00125
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = 11956.279870
Step reduced to 0.000625
New scale = 1.040625000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.040625000000001
==============================
Iteration 1
Current scale = 1.040625000000001
Pressure = 6463.852960
New scale = 1.050625000000001
==============================
Iteration 2
Current scale = 1.050625000000001
Pressure = -17769.786370
Step reduced to 0.005
New scale = 1.0456250000000011
==============================
Iteration 3
Current scale = 1.0456250000000011
Pressure = 13878.726200
Step reduced to 0.0025
New scale = 1.048125000000001
==============================
Iteration 4
Current scale = 1.048125000000001
Pressure = -28780.677210
Step reduced to 0.00125
New scale = 1.046875000000001
==============================
Iteration 5
Current scale = 1.046875000000001
Pressure = -13754.326514
New scale = 1.0456250000000011
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 2 | 5 | 7
3400 | 0 | 4 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2795.90 K
Uncertainty = 126.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2796.1607831749125 126.47202808458621
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 3 1 4
2800 3 1 4
3200 2 5 7
3400 0 4 4
3600 0 8 8
current fit
1 2796.1607831749125 126.47202808458621
possibilities:
current fit
1 2796.0261107159026 126.59764221916994
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 -9.319372 0.126887 991.970509 12.144115 4384.943917 -0.00000007 down 4.440e-07 P1 (1)
1500/1 -9.247542 0.189493 1481.415615 12.407768 3360.940391 -0.00000075 down 1.700e-07 P1 (1)
2000/1 -9.156713 0.252889 1977.030135 12.737348 -3361.393805 0.00000191 up 1.550e-06 P1 (1)
2000/2 -9.168668 0.257737 2014.930865 12.661503 4199.473563 -0.00000258 down 1.140e-07 P1 (1)
2000/3 -9.169909 0.251792 1968.453450 12.632853 6147.005485 -0.00000196 down 8.460e-07 P1 (1)
2000/4 -9.165594 0.255458 1997.110025 12.593154 7657.633287 -0.00000190 down 1.970e-06 P1 (1)
2400/1 -9.068517 0.299512 2341.517105 12.962850 7849.831305 0.00000325 up 4.060e-06 P1 (1)
2400/2 -9.101353 0.306829 2398.720460 12.944792 -2784.538101 -0.00000688 down 1.070e-06 P1 (1)
2400/3 -9.112393 0.315641 2467.607615 12.907554 -3674.787907 -0.00000814 down 1.270e-07 P1 (1)
2400/4 -9.083592 0.302221 2362.695270 12.952184 -2576.392316 -0.00000138 down 5.250e-07 P1 (1)
2400/5 -9.060509 0.312188 2440.614575 12.974401 80.039195 0.00000160 up 3.760e-06 P1 (1)
2400/6 -9.085764 0.306183 2393.670590 12.892264 8282.607236 0.00000085 up 5.530e-07 P1 (1)
2400/7 -9.077756 0.311059 2431.784665 12.963550 -2509.851663 0.00000177 up 1.280e-06 P1 (1)
2400/8 -9.079227 0.301828 2359.624370 12.945135 3638.429169 -0.00000144 down 2.390e-06 P1 (1)
2600/1 -9.043835 0.330625 2584.751250 13.067828 -4698.895109 0.00000350 up 3.890e-06 P1 (1)
2600/2 -9.039503 0.331621 2592.537195 13.122312 -367.115575 0.00000111 up 1.240e-06 P1 (1)
2600/3 -9.053667 0.337192 2636.092600 13.109407 -2193.336127 -0.00000665 down 2.500e-06 P1 (1)
2600/4 -9.038297 0.337179 2635.985740 13.084866 -1362.630586 -0.00000392 down 4.260e-07 P1 (1)
2800/1 -8.954918 0.353303 2762.044350 13.365366 -5894.760160 0.00000398 up 6.050e-06 P1 (1)
2800/2 -8.957221 0.357405 2794.113905 13.455186 -2876.575572 -0.00000517 down 2.120e-06 P1 (1)
2800/3 -8.973442 0.355962 2782.829560 13.341458 -3297.995647 -0.00000213 down 1.600e-08 P1 (1)
2800/4 -8.955766 0.348851 2727.239955 13.287930 4443.152260 0.00000202 up 9.020e-07 P1 (1)
3200/1 -8.829197 0.400484 3130.895465 13.940068 -449.789000 0.00000988 up 1.250e-06 P1 (1)
3200/2 -8.789445 0.407781 3187.942340 14.956591 14280.128425 0.00000297 up 6.150e-05 P1 (1)
3200/3 -8.852726 0.408689 3195.036545 13.842205 16237.380363 0.00000020 up 8.340e-07 P1 (1)
3200/4 -8.844004 0.407102 3182.632485 13.988222 -9485.233641 0.00000370 up 7.650e-06 P1 (1)
3200/5 -8.794263 0.408362 3192.478225 14.041476 25662.294050 0.00001290 up 3.240e-05 P1 (1)
3200/6 -8.817864 0.403588 3155.160005 13.989077 32537.620465 0.00001019 up 1.170e-05 P1 (1)
3200/7 -8.860252 0.410590 3209.897730 13.887759 1427.826960 0.00000047 up 8.990e-06 P1 (1)
3400/1 -8.756104 0.428707 3351.532040 14.481855 39612.882875 0.00001482 up 4.350e-05 P1 (1)
3400/2 -8.736978 0.429182 3355.243685 15.026453 25086.823955 0.00001018 up 8.240e-05 P1 (1)
3400/3 -8.711589 0.425700 3328.024945 15.676870 24874.711575 0.00000583 up 8.590e-05 P1 (1)
3400/4 -8.725649 0.428527 3350.124305 15.554853 13775.818825 0.00000288 up 6.470e-05 P1 (1)
3600/1 -8.700026 0.458954 3588.000150 15.624122 17935.118630 0.00000275 up 6.010e-05 P1 (1)
3600/2 -8.715217 0.464490 3631.277025 15.140673 38320.820010 0.00000306 up 5.850e-05 P1 (1)
3600/3 -8.691956 0.465277 3637.428910 15.809631 16725.434445 0.00000714 up 3.480e-05 P1 (1)
3600/4 -8.691676 0.457207 3574.343200 15.886667 11608.684640 0.00000323 up 1.480e-04 P1 (1)
3600/5 -8.689928 0.454158 3550.502865 15.654575 23396.927495 0.00000113 up 1.160e-04 P1 (1)
3600/6 -8.682482 0.461253 3605.973160 15.487156 28475.239155 0.00000734 up 1.010e-04 P1 (1)
3600/7 -8.716079 0.459505 3592.306755 14.894950 40483.138735 0.00000964 up 8.570e-05 P1 (1)
3600/8 -8.702543 0.458646 3585.589165 15.605170 22080.750080 0.00000463 up 7.470e-05 P1 (1)
500/1 -9.400897 0.063884 499.428288 11.981530 -5024.750084 -0.00000035 down 1.450e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 2 | 5 | 7
3400 | 0 | 4 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2796.36 K
Uncertainty = 126.53 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c7711671-8697-4815-bb24-c4825e90d940/Zr4O8/Dir_lammps/cost_table.out
Collected 169 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 43
Total log files (incl. subruns) = 169
Total wall time = 33:32:25
Total seconds = 120745
Total GPU hours = 33.54
====================================
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.