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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
5.6215036200000004 5.6215036200000004 -8.1328438399999996
5.6215036200000004 5.6215036200000004 8.1328438399999996
8.4322554300000014 -8.4322554300000014 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.373 11.373 11.925 90.000 90.000 91.303
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002
4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002
-6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000
In SUPER-cell, number of atoms: 48 48 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 3312.500892
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 20791.139100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7304.856970
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 6282.966880
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -642.514498
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 49934.611400
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 23424.496700
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -1936.654499
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 16808.827370
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -5366.877722
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 3879.785185
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7272.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7242.4827354340414
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 899.413015
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6969.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6971.7726613454670
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 6129.179210
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -13791.349950
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -6844.998590
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 3057.326688
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6701.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6715.1722399329701
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 4730.865000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1646.460387
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 8297.426540
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -14180.084730
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -3640.821030
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 4727.832930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 8610.132700
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -10855.285720
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -2792.891657
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -1954.250070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/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
1750 | 1 | 0 | 1
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2191.71 K
Uncertainty = 6223.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2191.7081834999999 6223.0629991101005
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -1508.439691
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -993.971324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 1576.770486
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1198.326084
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.80 K
Uncertainty = 6402.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.7990753600002 6400.2742145548127
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 5422.677130
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -14560.624800
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -2793.780504
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -4947.237981
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -2410.900408
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2013.29 K
Uncertainty = 734.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2013.2919915509756 739.29264574183765
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2013.2919915509756 739.29264574183765
possibilities:
current fit
1 2013.2919915509756 728.20228448645889
possibilities:
500.00000000000000 2 0 2
1 2012.3468199704500 692.42744362174096
1000.0000000000000 2 0 2
1 2190.7936151343138 476.28721634940638
1000.0000000000000 2 0 2
1 2188.4421758987696 471.38553746678423
1500.0000000000000 2 0 2
1 2128.6546612913558 320.97930098605457
1500.0000000000000 2 0 2
1 2130.6357750109732 325.24840987178374
1750.0000000000000 8 0 8
1 2057.9954711872597 120.26125432058390
1750.0000000000000 7 1 8
1 1998.1010586126224 5309.5886429255297
1875.0000000000000 6 2 8
1 2000.1988354071977 4173.2693617219311
1875.0000000000000 7 1 8
1 2074.8667168388051 134.60141003821715
2000.0000000000000 6 2 8
1 2036.9162993861578 4252.7183071125664
2000.0000000000000 3 5 8
1 1963.9437033934007 60.496095129616400
2200.0000000000000 0 8 8
1 2004.3581923401694 54.846435183015799
750.00000000000000 4 0 4
1 2166.7060786116976 419.07728522901948
1250.0000000000000 4 0 4
1 2085.7088712316104 204.27960391617231
1625.0000000000000 4 0 4
1 2059.2890389931576 132.70547925021191
1812.5000000000000 3 1 4
1 2000.9581217945267 4911.8283461741676
1937.5000000000000 3 1 4
1 2013.9321909445000 698.29878409825847
2100.0000000000000 1 3 4
1 2028.3646772359912 81.391084932274921
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -2815.902656
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2132.10 K
Uncertainty = 327.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2128.6084537843299 319.96656216351863
500 1 0 1
1000 1 0 1
1500 2 0 2
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2128.6084537843299 319.96656216351863
possibilities:
current fit
1 2127.8523572377894 319.81554332049552
possibilities:
500.00000000000000 2 0 2
1 2129.7874611860411 322.40202365473453
1000.0000000000000 2 0 2
1 2112.7090416264905 278.72399368945685
1000.0000000000000 2 0 2
1 2112.7567875172590 277.29611300057786
1500.0000000000000 4 0 4
1 2076.3968816060010 178.02451164207338
1500.0000000000000 4 0 4
1 2076.0295668786230 178.60280884313696
1750.0000000000000 8 0 8
1 2054.6442180313788 112.49172997518232
1750.0000000000000 7 1 8
1 1997.1328416563081 5054.5796972908074
1875.0000000000000 6 2 8
1 1999.9264980802000 574.63686302457825
1875.0000000000000 7 1 8
1 2070.7835398944308 122.97165244886871
2000.0000000000000 6 2 8
1 2036.1269115991201 665.62279435460516
2000.0000000000000 3 5 8
1 1964.1472423756738 57.777483806488064
2200.0000000000000 0 8 8
1 2004.0451307222957 54.573403417110264
750.00000000000000 4 0 4
1 2111.6279818993721 274.98859437073946
1250.0000000000000 4 0 4
1 2074.0395095269214 172.84351881614242
1625.0000000000000 4 0 4
1 2056.3591265883711 123.16820222107212
1812.5000000000000 3 1 4
1 1991.5537152939778 4410.8596796555394
1937.5000000000000 3 1 4
1 2141.2426395775174 325.71960650314992
2100.0000000000000 1 3 4
1 2027.3463723729967 76.837889999364094
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 2711.780800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 941.765369
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2074.46 K
Uncertainty = 174.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2074.8957945237976 176.06385872990907
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2074.8957945237976 176.06385872990907
possibilities:
current fit
1 2075.9333079155936 177.93798682606428
possibilities:
500.00000000000000 2 0 2
1 2076.0148979784385 177.32016939754902
1000.0000000000000 2 0 2
1 2073.5453602029793 171.50987291613714
1000.0000000000000 2 0 2
1 2073.9970507050953 172.74318696495573
1500.0000000000000 8 0 8
1 2054.8196481459249 120.97823325106798
1500.0000000000000 8 0 8
1 2054.0257624170781 120.60633573782262
1750.0000000000000 8 0 8
1 2050.8006648278933 102.53118422487273
1750.0000000000000 7 1 8
1 1994.9639327616010 4272.8676669275465
1875.0000000000000 6 2 8
1 2096.3940121773398 236.10496020854384
1875.0000000000000 7 1 8
1 2064.8776113269646 108.85446480153139
2000.0000000000000 6 2 8
1 2132.1928475583150 250.46526772736567
2000.0000000000000 3 5 8
1 1964.3435420575788 54.679816514850835
2200.0000000000000 0 8 8
1 2004.3943093074522 53.957965233586485
750.00000000000000 4 0 4
1 2073.9980747532218 172.75407645630094
1250.0000000000000 4 0 4
1 2062.5096012762119 141.10945581377717
1625.0000000000000 4 0 4
1 2051.7731771849353 111.35529246603427
1812.5000000000000 3 1 4
1 1996.1220847657623 549.25383889919999
1937.5000000000000 3 1 4
1 2083.9566867481913 180.34887359658342
2100.0000000000000 1 3 4
1 2025.6271475155445 70.679011472824030
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -5013.834500
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 7830.249160
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 330.071275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 2130.016883
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1600 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -3481.857526
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1700 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1484.822820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2004.52 K
Uncertainty = 53.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2004.1342551147434 53.792136368452603
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 8 8
current fit
1 2004.1342551147434 53.792136368452603
possibilities:
current fit
1 2004.4441003163993 53.818543230076529
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------------
1000/1 -6.086234 0.128289 997.684953 16.757346 290.242020 -0.00000008 down 8.570e-09 P1 (1)
1500/1 -5.941233 0.188555 1466.361005 17.103236 10843.891445 -0.00000131 down 3.010e-08 P1 (1)
1500/2 -5.940209 0.191937 1492.666990 17.135396 8934.689700 -0.00000176 down 2.980e-08 P1 (1)
1500/3 -5.923476 0.193390 1503.966380 17.178731 8887.387445 -0.00000217 down 3.330e-08 P1 (1)
1500/4 -5.938513 0.194882 1515.565885 17.132985 10363.723040 -0.00000337 down 3.120e-08 P1 (1)
1750/1 -5.911127 0.226243 1759.457625 17.273547 11107.151350 -0.00000560 down 1.850e-08 P1 (1)
1750/2 -5.901081 0.226245 1759.472120 17.348338 7892.893505 -0.00000835 down 3.270e-08 P1 (1)
1750/3 -5.889685 0.221283 1720.883005 17.332731 10775.817910 -0.00000468 down 4.820e-08 P1 (1)
1750/4 -5.902056 0.223329 1736.792175 17.264594 12562.034655 -0.00000378 down 1.380e-08 P1 (1)
1875/1 -5.866546 0.241591 1878.814745 17.515737 7086.302857 -0.00000332 down 2.100e-08 P1 (1)
1875/2 -5.815642 0.241661 1879.358740 17.822760 809.442104 -0.00000617 down 4.430e-06 P1 (1)
1875/3 -5.840647 0.246450 1916.598595 17.982046 -11338.545435 -0.00001330 down 4.470e-09 P1 (1)
1875/4 -5.852856 0.240561 1870.803595 17.526976 8640.974040 -0.00000877 down 8.280e-08 P1 (1)
2000/1 -5.710890 0.252882 1966.624105 18.387045 -584.151974 0.00000751 up 1.070e-05 P1 (1)
2000/2 -5.859268 0.259783 2020.293820 17.611327 5036.207543 -0.00000549 down 1.800e-07 P1 (1)
2000/3 -5.831349 0.255904 1990.127990 17.814186 -520.228509 -0.00001381 down 5.840e-08 P1 (1)
2000/4 -5.824857 0.256032 1991.118125 17.849434 -576.700793 -0.00001070 down 2.340e-07 P1 (1)
2200/1 -5.603796 0.280286 2179.740580 18.863981 3365.435451 0.00001818 up 6.360e-05 P1 (1)
2200/2 -5.608052 0.279867 2176.479875 18.720344 6978.494677 0.00001626 up 3.810e-05 P1 (1)
2200/3 -5.589868 0.279866 2176.475905 19.064716 -2979.428701 0.00000626 up 6.240e-05 P1 (1)
2200/4 -5.608752 0.279761 2175.660660 18.842756 1341.272498 0.00001067 up 4.340e-05 P1 (1)
2200/5 -5.618831 0.280896 2184.482920 18.799478 4176.407636 0.00001307 up 4.090e-05 P1 (1)
2200/6 -5.592237 0.285515 2220.405630 19.027283 -438.501417 0.00000800 up 5.850e-05 P1 (1)
2200/7 -5.595451 0.281091 2185.999365 18.995639 -238.593368 0.00001006 up 4.820e-05 P1 (1)
2200/8 -5.602634 0.282674 2198.311645 18.928489 1313.499471 0.00001230 up 4.700e-05 P1 (1)
500/1 -6.156441 0.064373 500.621911 16.434962 -464.065963 -0.00000014 down 1.040e-08 P4/mmm (123)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2004.21 K
Uncertainty = 53.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 70
Total wall time = 20:48:07
Total seconds = 74887
Total GPU hours = 20.80
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 2004.2117621125171
STD_LMP = 53.83279056759983
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.87533099
PBE_energy_eV_per_atom = -5.87196836
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.62758208
PBE_energy_eV_per_atom = -5.64242015
DH_LMP_raw_PBE = 0.24774891 eV/atom
DH_LMP_PBE = 0.15637069 eV/atom
DH_PBE = 0.13817000 eV/atom
Cp_solid_PBE = 2.13750208e-04 eV/atom/K
Cp_liquid_PBE = 6.87324764e-04 eV/atom/K
Cp_avg_PBE = 3.20625313e-04 eV/atom/K
DeltaT_PBE = 285.00 K
DH_raw_PBE = 0.22954821 eV/atom
MT_PBE = 1770.93244252 K
Ti1 Al1 1.0 2.8107518100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8107518100000002 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.0664219199999998 Ti Al 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Ti 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Al
No output files have been received yet.