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 = 7
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.9999999999999999E-016 5.0901454116044738 -5.0901454116044738
-2.9999999999999999E-016 5.0901454116044738 5.0901454116044738
5.0901454116044738 0.0000000000000000 2.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
7.199 7.199 5.090 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
5.7893643277080449E-018 -5.7893643277080449E-018 0.19645804179193149
9.8229020895965746E-002 9.8229020895965746E-002 1.1578728655416090E-017
-9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000
In SUPER-cell, number of atoms: 8 16 total: 24
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 7 to 8
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [8, 16]
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 = 30343.701200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13035.140850
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7206.452133
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 541.540204
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 = 34425.769500
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -12794.013046
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 10982.104898
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1350.741920
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 = 37187.475800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -6843.334628
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 10331.162550
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -11826.621270
Step reduced to 0.00125
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = 370.191398
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 23991.972000
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 2270.808079
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/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 = 6606.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.4487229443030
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 45159.021230
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = 3169.264970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/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 = 9728.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.9969574612587
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 31149.606200
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 7231.437516
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = -9826.036100
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = -920.707057
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 12739.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12758.979729549364
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 ...
Using closest available scale or default: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 48660.349300
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = 38800.496900
New scale = 1.0762500000000004
==============================
Iteration 3
Current scale = 1.0762500000000004
Pressure = -6231.650130
Step reduced to 0.005
New scale = 1.0712500000000005
==============================
Iteration 4
Current scale = 1.0712500000000005
Pressure = 8101.437520
Step reduced to 0.0025
New scale = 1.0737500000000004
==============================
Iteration 5
Current scale = 1.0737500000000004
Pressure = 16397.659220
New scale = 1.0762500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 17757.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17766.506185346127
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 ...
Using closest available scale or default: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 1898.232041
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 17744.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17727.744336861910
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 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 18942.577490
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -26724.687024
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = 4977.564800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = -10798.974880
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -7622.550480
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = 18180.594620
Step reduced to 0.0025
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = -1548.243650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 26730.488780
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -9436.001100
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = 2073.384800
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 31099.262780
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = -7128.248580
Step reduced to 0.005
New scale = 1.0812500000000005
==============================
Iteration 3
Current scale = 1.0812500000000005
Pressure = -17282.656790
New scale = 1.0762500000000006
==============================
Iteration 4
Current scale = 1.0762500000000006
Pressure = -3872.172910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0762500000000006
==============================
Iteration 1
Current scale = 1.0762500000000006
Pressure = 3338.391280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0762500000000006
==============================
Iteration 1
Current scale = 1.0762500000000006
Pressure = 7350.098220
New scale = 1.0862500000000006
==============================
Iteration 2
Current scale = 1.0862500000000006
Pressure = -25054.513700
Step reduced to 0.005
New scale = 1.0812500000000007
==============================
Iteration 3
Current scale = 1.0812500000000007
Pressure = 23630.545520
Step reduced to 0.0025
New scale = 1.0837500000000007
==============================
Iteration 4
Current scale = 1.0837500000000007
Pressure = 15845.189280
New scale = 1.0862500000000006
==============================
Iteration 5
Current scale = 1.0862500000000006
Pressure = -32780.811550
Step reduced to 0.00125
New scale = 1.0850000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3658.40 K
Uncertainty = 298.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3657.9711265379219 294.87359842709327
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 5267.790100
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = -31029.516050
Step reduced to 0.005
New scale = 1.0637500000000009
==============================
Iteration 3
Current scale = 1.0637500000000009
Pressure = -14181.506091
New scale = 1.058750000000001
==============================
Iteration 4
Current scale = 1.058750000000001
Pressure = -21420.979390
New scale = 1.053750000000001
==============================
Iteration 5
Current scale = 1.053750000000001
Pressure = 9626.338640
Step reduced to 0.0025
New scale = 1.056250000000001
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3668.96 K
Uncertainty = 182.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3669.3534126007585 183.51925709949711
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.056250000000001
==============================
Iteration 1
Current scale = 1.056250000000001
Pressure = 5549.520950
New scale = 1.066250000000001
==============================
Iteration 2
Current scale = 1.066250000000001
Pressure = -55469.150100
Step reduced to 0.005
New scale = 1.0612500000000011
==============================
Iteration 3
Current scale = 1.0612500000000011
Pressure = -12997.737619
New scale = 1.0562500000000012
==============================
Iteration 4
Current scale = 1.0562500000000012
Pressure = -10791.330820
New scale = 1.0512500000000014
==============================
Iteration 5
Current scale = 1.0512500000000014
Pressure = 1475.082300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0512500000000014
==============================
Iteration 1
Current scale = 1.0512500000000014
Pressure = 10028.425076
New scale = 1.0612500000000014
==============================
Iteration 2
Current scale = 1.0612500000000014
Pressure = -33958.300683
Step reduced to 0.005
New scale = 1.0562500000000015
==============================
Iteration 3
Current scale = 1.0562500000000015
Pressure = -21048.300790
New scale = 1.0512500000000016
==============================
Iteration 4
Current scale = 1.0512500000000016
Pressure = -2009.250580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0512500000000016
==============================
Iteration 1
Current scale = 1.0512500000000016
Pressure = 2829.305990
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.33 K
Uncertainty = 113.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.5488575472168 113.65561366171052
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.5488575472168 113.65561366171052
possibilities:
current fit
0 3679.5488575472168 113.65561366171052
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 -9.325661 0.130983 1034.891190 12.196602 -3895.234008 -0.00000076 down 2.900e-09
1500/1 -9.247956 0.190031 1501.423540 12.403178 283.399914 0.00000039 up 6.570e-08
2000/1 -9.167847 0.249095 1968.087175 12.640893 1919.050066 0.00000012 up 7.710e-08
2800/1 -9.014295 0.347553 2745.992980 13.258512 -2717.928880 0.00000143 up 1.830e-07
3200/1 -8.959124 0.417758 3300.682865 13.574823 -9766.773690 -0.00000444 down 4.280e-07
3200/2 -8.950485 0.411040 3247.603120 13.578163 -5448.590580 -0.00000516 down 1.210e-06
3200/3 -8.939088 0.390524 3085.508505 13.469850 4262.733845 -0.00000232 down 4.120e-07
3200/4 -8.936449 0.402701 3181.717910 13.584490 -7378.170020 0.00000235 up 1.560e-07
3600/1 -8.848087 0.453692 3584.589490 13.836391 3557.307609 0.00000629 up 1.570e-06
3600/2 -8.837569 0.455159 3596.186635 14.078263 -2167.734685 0.00000020 up 3.440e-06
3600/3 -8.828533 0.456748 3608.738225 14.101146 2576.977740 0.00001034 up 1.210e-06
3600/4 -8.857246 0.456026 3603.032430 13.869533 6666.835220 -0.00000179 down 1.340e-06
4000/1 -8.689953 0.502811 3972.677280 15.055165 43569.683370 0.00000446 up 5.580e-06
4000/2 -8.631463 0.491289 3881.645500 16.274636 23483.210570 0.00001156 up 6.990e-05
4000/3 -8.668021 0.503162 3975.455745 16.069668 24913.153340 0.00000059 up 5.920e-05
4000/4 -8.625470 0.503211 3975.835925 16.336624 5575.231040 0.00000541 up 4.470e-05
4400/1 -8.565972 0.534558 4223.510270 15.432574 40672.625700 0.00001547 up 7.300e-05
500/1 -9.401087 0.062808 496.241287 12.012242 -7402.923850 -0.00000304 down 2.890e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3678.96 K
Uncertainty = 112.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 80
Total wall time = 4:07:49
Total seconds = 14869
Total GPU hours = 4.13
====================================
/projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [8, 16]
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 /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.99 K
Uncertainty = 113.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.7677615823181 113.44706472261012
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.7677615823181 113.44706472261012
possibilities:
current fit
0 3679.7677615823181 113.44706472261012
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = -32396.788630
Step reduced to 0.005
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -15222.736540
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = -1883.061700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -12626.496740
Step reduced to 0.005
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = 2756.271260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = -23197.994380
Step reduced to 0.005
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = 14118.029431
Step reduced to 0.0025
New scale = 1.067500000000001
==============================
Iteration 3
Current scale = 1.067500000000001
Pressure = 10069.927740
New scale = 1.070000000000001
==============================
Iteration 4
Current scale = 1.070000000000001
Pressure = -24804.621300
Step reduced to 0.00125
New scale = 1.068750000000001
==============================
Iteration 5
Current scale = 1.068750000000001
Pressure = 3116.692060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.068750000000001
==============================
Iteration 1
Current scale = 1.068750000000001
Pressure = -23687.203140
Step reduced to 0.005
New scale = 1.063750000000001
==============================
Iteration 2
Current scale = 1.063750000000001
Pressure = -5173.044981
New scale = 1.0587500000000012
==============================
Iteration 3
Current scale = 1.0587500000000012
Pressure = -4924.769530
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -6866.233720
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = 16896.396650
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = -11612.400540
Step reduced to 0.00125
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = -609.303380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 25534.048860
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -5536.092900
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -11472.054250
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = 22635.442060
Step reduced to 0.0025
New scale = 1.057500000000001
==============================
Iteration 5
Current scale = 1.057500000000001
Pressure = 16836.472850
New scale = 1.060000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -13008.361002
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = 3571.425040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 9477.632740
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -15094.239208
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = 10062.867338
Step reduced to 0.0025
New scale = 1.062500000000001
==============================
Iteration 4
Current scale = 1.062500000000001
Pressure = 9404.799348
New scale = 1.065000000000001
==============================
Iteration 5
Current scale = 1.065000000000001
Pressure = -35153.395820
Step reduced to 0.00125
New scale = 1.063750000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 8
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 | 4 | 0 | 4
3600 | 7 | 1 | 8
3800 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3786.98 K
Uncertainty = 88.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3787.0836423197306 88.305503563211687
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 7 1 8
3800 2 2 4
4000 0 4 4
4400 0 1 1
current fit
1 3787.0836423197306 88.305503563211687
possibilities:
current fit
1 3787.6895035618572 88.693026792318875
possibilities:
500.00000000000000 2 0 2
1 3787.4564499882645 89.044154461919092
1000.0000000000000 2 0 2
1 3787.2192337872016 88.601247685860116
1000.0000000000000 2 0 2
1 3787.5897382372577 89.162383432105628
1500.0000000000000 2 0 2
1 3786.8464567262636 88.417221392695510
1500.0000000000000 2 0 2
1 3787.4218175400870 88.624689408741759
2000.0000000000000 2 0 2
1 3787.0410728137599 88.012490096044772
2000.0000000000000 2 0 2
1 3786.7234915463023 88.025740683508175
2800.0000000000000 2 0 2
1 3786.3370496978778 86.903325606421646
2800.0000000000000 2 0 2
1 3787.0342843507810 87.726194403564733
3200.0000000000000 8 0 8
1 3785.5976324723124 81.836558483266856
3200.0000000000000 7 1 8
1 3746.3606906197533 3479.0958937104665
3600.0000000000000 14 2 16
1 3794.0316686626197 82.916278709513350
3600.0000000000000 12 4 16
1 3769.8128148527098 117.78958173501898
3800.0000000000000 4 4 8
1 3794.0111046594147 77.839031641353287
3800.0000000000000 3 5 8
1 3755.8858359608435 63.047888780219708
4000.0000000000000 0 8 8
1 3758.1392729847548 58.564426838489005
4000.0000000000000 2 6 8
1 3872.3320099052439 148.11369131334166
4400.0000000000000 0 2 2
1 3782.1961471566256 80.059120889683896
750.00000000000000 4 0 4
1 3786.9576845801280 88.124465986176375
1250.0000000000000 4 0 4
1 3787.1783420940446 88.422821401845496
1750.0000000000000 4 0 4
1 3787.3663165154608 88.046487214838891
2400.0000000000000 4 0 4
1 3787.0244501358075 87.573070292457004
3000.0000000000000 4 0 4
1 3785.9120108542097 84.567622281646265
3400.0000000000000 3 1 4
1 3817.2509384685395 190.32854855853617
3700.0000000000000 2 2 4
1 3766.1535844166410 81.400192583201857
3900.0000000000000 1 3 4
1 3781.1059959452778 69.296362216696153
4200.0000000000000 0 4 4
1 3769.9947345180917 65.989112155181061
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 2 MD duplicate(s) at 4400.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
3800, 3800, 4
Adaptive temp step = 100
3800
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 2
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 19747.259980
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = -15643.990100
Step reduced to 0.005
New scale = 1.0812500000000005
==============================
Iteration 3
Current scale = 1.0812500000000005
Pressure = 7131.006150
Step reduced to 0.0025
New scale = 1.0837500000000004
==============================
Iteration 4
Current scale = 1.0837500000000004
Pressure = 23349.630400
New scale = 1.0862500000000004
==============================
Iteration 5
Current scale = 1.0862500000000004
Pressure = 8607.630800
New scale = 1.0887500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 7 | 1 | 8
3800 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3781.80 K
Uncertainty = 79.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3781.8342900636449 79.712790066554192
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 7 1 8
3800 2 2 4
4000 0 4 4
4400 0 2 2
current fit
1 3781.8342900636449 79.712790066554192
possibilities:
current fit
1 3782.4420014503307 79.971172238372773
possibilities:
500.00000000000000 2 0 2
1 3782.2886204893116 80.058028402342529
1000.0000000000000 2 0 2
1 3781.9229816372658 79.742523888448090
1000.0000000000000 2 0 2
1 3782.0257682534148 79.243253494923039
1500.0000000000000 2 0 2
1 3782.3813801172705 80.016007342141592
1500.0000000000000 2 0 2
1 3781.8794714328660 80.018503686037178
2000.0000000000000 2 0 2
1 3782.5617660345479 80.296053889742680
2000.0000000000000 2 0 2
1 3782.3724916515998 80.257728629229490
2800.0000000000000 2 0 2
1 3781.8224211982115 79.296076444847159
2800.0000000000000 2 0 2
1 3781.9812823173343 79.299996676718251
3200.0000000000000 8 0 8
1 3781.6308075667798 76.290144491250402
3200.0000000000000 7 1 8
1 3847.5263790000085 271.94799494127574
3600.0000000000000 14 2 16
1 3788.7128618956726 75.963195417993859
3600.0000000000000 12 4 16
1 3755.3156970600044 93.281786896158536
3800.0000000000000 4 4 8
1 3789.8353144128619 70.262105562726703
3800.0000000000000 3 5 8
1 3754.1265584461626 60.611008120786600
4000.0000000000000 0 8 8
1 3758.0482835555358 58.461402434596494
4000.0000000000000 2 6 8
1 3852.3182114142537 111.11460967563939
4400.0000000000000 0 4 4
1 3777.1103525091321 72.725495697668592
750.00000000000000 4 0 4
1 3782.3547147203572 79.958838391751385
1250.0000000000000 4 0 4
1 3781.9581426762388 79.477108810848250
1750.0000000000000 4 0 4
1 3782.8042180766333 80.185623824668369
2400.0000000000000 4 0 4
1 3781.9210036089353 79.248739498129595
3000.0000000000000 4 0 4
1 3781.5868642331207 78.116435546619812
3400.0000000000000 3 1 4
1 3785.4402958971082 128.66546244654148
3700.0000000000000 2 2 4
1 3761.5456608951758 73.162323149865713
3900.0000000000000 1 3 4
1 3778.9123340828246 66.515416297348267
4200.0000000000000 0 4 4
1 3769.3504681741633 65.204940476814286
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
3800, 3800, 4
Adaptive temp step = 100
3800
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = 1632.050360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = 6605.200300
New scale = 1.0950000000000006
==============================
Iteration 2
Current scale = 1.0950000000000006
Pressure = -7071.939950
Step reduced to 0.005
New scale = 1.0900000000000007
==============================
Iteration 3
Current scale = 1.0900000000000007
Pressure = -22927.638460
New scale = 1.0850000000000009
==============================
Iteration 4
Current scale = 1.0850000000000009
Pressure = -373.642500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0850000000000009
==============================
Iteration 1
Current scale = 1.0850000000000009
Pressure = -28509.289810
Step reduced to 0.005
New scale = 1.080000000000001
==============================
Iteration 2
Current scale = 1.080000000000001
Pressure = 5420.178720
Step reduced to 0.0025
New scale = 1.082500000000001
==============================
Iteration 3
Current scale = 1.082500000000001
Pressure = -11582.705720
Step reduced to 0.00125
New scale = 1.081250000000001
==============================
Iteration 4
Current scale = 1.081250000000001
Pressure = -884.867390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.081250000000001
==============================
Iteration 1
Current scale = 1.081250000000001
Pressure = -22336.266360
Step reduced to 0.005
New scale = 1.076250000000001
==============================
Iteration 2
Current scale = 1.076250000000001
Pressure = -7269.614620
New scale = 1.0712500000000011
==============================
Iteration 3
Current scale = 1.0712500000000011
Pressure = -4077.246430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 7 | 1 | 8
3800 | 2 | 2 | 4
4000 | 0 | 8 | 8
4400 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3757.88 K
Uncertainty = 58.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3758.1427612374646 58.161093236691755
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 7 1 8
3800 2 2 4
4000 0 8 8
4400 0 2 2
current fit
1 3758.1427612374646 58.161093236691755
possibilities:
current fit
1 3757.8694891743144 58.263765126728799
possibilities:
500.00000000000000 2 0 2
1 3757.9992517301707 58.272582926814842
1000.0000000000000 2 0 2
1 3757.6770362747811 58.336325799460205
1000.0000000000000 2 0 2
1 3758.1389984019311 58.236954571984526
1500.0000000000000 2 0 2
1 3758.0009010106373 58.397955758123580
1500.0000000000000 2 0 2
1 3757.9038322340170 58.515888671796617
2000.0000000000000 2 0 2
1 3757.4430904859091 58.409614733125487
2000.0000000000000 2 0 2
1 3758.0547878224547 58.325973762899650
2800.0000000000000 2 0 2
1 3757.6888786315935 58.340512213039737
2800.0000000000000 2 0 2
1 3758.0013619299211 58.293140192213677
3200.0000000000000 8 0 8
1 3759.0297464115583 57.428208921239701
3200.0000000000000 7 1 8
1 3720.6526324627121 100.60557981055241
3600.0000000000000 14 2 16
1 3760.6089973007979 51.902706924733131
3600.0000000000000 12 4 16
1 3720.5902894627284 58.358023555250966
3800.0000000000000 4 4 8
1 3770.3365359566869 51.808532585360901
3800.0000000000000 3 5 8
1 3743.9359894771887 49.742769558465149
4000.0000000000000 0 16 16
1 3744.8346626120647 49.819742941191649
4000.0000000000000 4 12 16
1 3831.6899047218276 80.360478367474983
4400.0000000000000 0 4 4
1 3757.4031001937301 57.625763541624991
750.00000000000000 4 0 4
1 3757.8408279521782 58.381861563278235
1250.0000000000000 4 0 4
1 3757.8922607408272 58.147992898822338
1750.0000000000000 4 0 4
1 3757.8959837814759 58.001350506398609
2400.0000000000000 4 0 4
1 3757.9370035527832 58.174540163264091
3000.0000000000000 4 0 4
1 3758.2423435567762 58.051574583949197
3400.0000000000000 3 1 4
1 3729.9312770967354 75.506893726485572
3700.0000000000000 2 2 4
1 3740.5582489829494 52.158030600227640
3900.0000000000000 1 3 4
1 3764.9067940349896 55.455463130311607
4200.0000000000000 0 4 4
1 3755.6754832873053 55.673145758748454
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 8 MD duplicate(s) at 3800.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
3800, 3800, 4
Adaptive temp step = 100
3800
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 8
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1400 ...
Using scale from current temperature folder: 1.0587500000000012
==============================
Iteration 1
Current scale = 1.0587500000000012
Pressure = 7703.163870
New scale = 1.0687500000000012
==============================
Iteration 2
Current scale = 1.0687500000000012
Pressure = -15223.233140
Step reduced to 0.005
New scale = 1.0637500000000013
==============================
Iteration 3
Current scale = 1.0637500000000013
Pressure = 2660.654270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1500 ...
Using scale from current temperature folder: 1.0637500000000013
==============================
Iteration 1
Current scale = 1.0637500000000013
Pressure = 6086.980366
New scale = 1.0737500000000013
==============================
Iteration 2
Current scale = 1.0737500000000013
Pressure = -9986.762370
Step reduced to 0.005
New scale = 1.0687500000000014
==============================
Iteration 3
Current scale = 1.0687500000000014
Pressure = 23944.409210
Step reduced to 0.0025
New scale = 1.0712500000000014
==============================
Iteration 4
Current scale = 1.0712500000000014
Pressure = 9857.712630
New scale = 1.0737500000000013
==============================
Iteration 5
Current scale = 1.0737500000000013
Pressure = 108.850400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1600 ...
Using scale from current temperature folder: 1.0737500000000013
==============================
Iteration 1
Current scale = 1.0737500000000013
Pressure = -33738.615160
Step reduced to 0.005
New scale = 1.0687500000000014
==============================
Iteration 2
Current scale = 1.0687500000000014
Pressure = -24628.500270
New scale = 1.0637500000000015
==============================
Iteration 3
Current scale = 1.0637500000000015
Pressure = 14710.050040
Step reduced to 0.0025
New scale = 1.0662500000000015
==============================
Iteration 4
Current scale = 1.0662500000000015
Pressure = 2642.350140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1700 ...
Using scale from current temperature folder: 1.0662500000000015
==============================
Iteration 1
Current scale = 1.0662500000000015
Pressure = -11962.357600
Step reduced to 0.005
New scale = 1.0612500000000016
==============================
Iteration 2
Current scale = 1.0612500000000016
Pressure = -15163.349970
New scale = 1.0562500000000017
==============================
Iteration 3
Current scale = 1.0562500000000017
Pressure = 12414.408960
Step reduced to 0.0025
New scale = 1.0587500000000016
==============================
Iteration 4
Current scale = 1.0587500000000016
Pressure = -3032.252540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 16
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 | 4 | 0 | 4
3600 | 7 | 1 | 8
3800 | 3 | 5 | 8
4000 | 0 | 8 | 8
4400 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3743.60 K
Uncertainty = 50.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3743.9412453762834 49.773354011570255
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 7 1 8
3800 3 5 8
4000 0 8 8
4400 0 2 2
current fit
1 3743.9412453762834 49.773354011570255
possibilities:
current fit
1 3744.1619775313188 49.894113695359152
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 -9.325661 0.130983 1034.891190 12.196602 -3895.234008 -0.00000076 down 2.900e-09
1500/1 -9.247956 0.190031 1501.423540 12.403178 283.399914 0.00000039 up 6.570e-08
2000/1 -9.167847 0.249095 1968.087175 12.640893 1919.050066 0.00000012 up 7.710e-08
2800/1 -9.014295 0.347553 2745.992980 13.258512 -2717.928880 0.00000143 up 1.830e-07
3200/1 -8.959124 0.417758 3300.682865 13.574823 -9766.773690 -0.00000444 down 4.280e-07
3200/2 -8.950485 0.411040 3247.603120 13.578163 -5448.590580 -0.00000516 down 1.210e-06
3200/3 -8.939088 0.390524 3085.508505 13.469850 4262.733845 -0.00000232 down 4.120e-07
3200/4 -8.936449 0.402701 3181.717910 13.584490 -7378.170020 0.00000235 up 1.560e-07
3600/1 -8.848087 0.453692 3584.589490 13.836391 3557.307609 0.00000629 up 1.570e-06
3600/2 -8.837569 0.455159 3596.186635 14.078263 -2167.734685 0.00000020 up 3.440e-06
3600/3 -8.828533 0.456748 3608.738225 14.101146 2576.977740 0.00001034 up 1.210e-06
3600/4 -8.857246 0.456026 3603.032430 13.869533 6666.835220 -0.00000179 down 1.340e-06
3600/5 -8.842832 0.465708 3679.528435 14.032578 1919.645805 0.00000431 up 6.730e-07
3600/6 -8.830636 0.443233 3501.960225 13.989944 15821.773010 0.00000644 up 2.650e-06
3600/7 -8.817950 0.453702 3584.675545 14.129402 -294.153900 0.00000696 up 3.340e-07
3600/8 -8.799047 0.444827 3514.551135 14.131612 7752.362692 0.00000811 up 2.860e-07
3800/1 -8.704141 0.484339 3826.732995 15.518805 33164.047392 0.00001129 up 3.730e-05
3800/2 -8.746417 0.462343 3652.946040 14.420924 -8285.873490 0.00000635 up 5.160e-07
3800/3 -8.778000 0.482463 3811.912815 14.243186 24111.296885 -0.00000099 down 3.010e-06
3800/4 -8.781787 0.486444 3843.363050 14.231419 -4279.087425 0.00000293 up 2.230e-06
3800/5 -8.729090 0.481627 3805.302650 14.709904 28698.099690 0.00001019 up 3.200e-05
3800/6 -8.746589 0.491044 3879.710665 14.596187 -1165.178134 0.00000550 up 1.490e-06
3800/7 -8.715243 0.474021 3745.213105 14.803806 70193.346501 0.00001031 up 4.530e-05
3800/8 -8.796941 0.486329 3842.459070 14.131687 8068.230055 0.00000360 up 3.650e-06
4000/1 -8.689953 0.502811 3972.677280 15.055165 43569.683370 0.00000446 up 5.580e-06
4000/2 -8.631463 0.491289 3881.645500 16.274636 23483.210570 0.00001156 up 6.990e-05
4000/3 -8.668021 0.503162 3975.455745 16.069668 24913.153340 0.00000059 up 5.920e-05
4000/4 -8.625470 0.503211 3975.835925 16.336624 5575.231040 0.00000541 up 4.470e-05
4000/5 -8.638202 0.488849 3862.367905 16.124379 35922.575010 0.00000999 up 5.680e-05
4000/6 -8.675364 0.504028 3982.298470 15.879273 28825.270755 0.00000204 up 6.280e-05
4000/7 -8.640328 0.498727 3940.414315 16.202619 12669.269635 0.00000287 up 1.310e-04
4000/8 -8.678682 0.506611 4002.699985 14.746851 49209.292775 0.00001772 up 2.680e-05
4400/1 -8.565972 0.534558 4223.510270 15.432574 40672.625700 0.00001547 up 7.300e-05
4400/2 -8.552924 0.537559 4247.218365 16.504591 22992.223890 0.00000795 up 1.270e-04
500/1 -9.401087 0.062808 496.241287 12.012242 -7402.923850 -0.00000304 down 2.890e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 16
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 | 4 | 0 | 4
3600 | 7 | 1 | 8
3800 | 3 | 5 | 8
4000 | 0 | 8 | 8
4400 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3743.65 K
Uncertainty = 50.07 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/cost_table.out
Collected 159 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 159
Total wall time = 8:20:37
Total seconds = 30037
Total GPU hours = 8.34
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3743.6489713428205
STD_LMP = 50.072910719713214
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.87557488
PBE_energy_eV_per_atom = -8.97412493
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.76268250
PBE_energy_eV_per_atom = -8.86891865
DH_LMP_raw_PBE = 0.11289237 eV/atom
DH_LMP_PBE = 0.03574764 eV/atom
DH_PBE = 0.02806153 eV/atom
Cp_solid_PBE = 1.92861848e-04 eV/atom/K
Cp_liquid_PBE = 3.95064898e-04 eV/atom/K
Cp_avg_PBE = 2.89292772e-04 eV/atom/K
DeltaT_PBE = 266.67 K
DH_raw_PBE = 0.10520627 eV/atom
MT_PBE = 2938.72682601 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.