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:
-9.9442599999999999E-003 0.0000000000000000 12.301408450000000
7.2888442299999996 3.9935881600000003 -2.3267465700000001
-7.2888442299999996 11.980762520000001 2.3267465700000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.301 8.631 14.215 95.001 80.556 105.680
In UNIT-cell, number of atoms: 39 12 total: 51
Inverse Matrix is:
2.5956591345838050E-002 0.10292352737488833 -3.4307848070908087E-002
0.0000000000000000 6.2600353531239744E-002 6.2600353531239744E-002
8.1312487359368732E-002 8.3201717957182941E-005 -2.7733910522872560E-005
In SUPER-cell, number of atoms: 78 24 total: 102
POSCAR_STRCT atoms = 102
Accepted radius = 11 with 102 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps
['Al', 'Fe']
elements: ['Al', 'Fe']
counts: [78, 24]
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 = 3056.054290
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 = 27810.183700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3065.589513
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 28245.058800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 951.388183
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 34333.177100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 14931.813240
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -5644.071999
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = 1844.585037
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 7246.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7262.0539035749443
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -6924.033100
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 2421.776279
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 6967.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6962.5932561285854
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 3001.034961
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6986.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6991.6936855069898
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 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
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1282.673469
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1684.508715
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1373.756927
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 6656.053300
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -9640.470940
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -1315.085541
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2915.029798
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -4586.775840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1757.41 K
Uncertainty = 136.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1757.3245645902971 134.93085032884960
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2342.537450
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1724.40 K
Uncertainty = 6973.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1724.4009720000001 6991.3490642466295
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3667.914293
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7316.819229
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -14572.919580
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -4268.041313
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -7059.090786
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 4124.892420
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2414.761069
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2216.767481
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -6680.990210
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 3819.739190
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1802.16 K
Uncertainty = 178.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1801.2054895598096 177.06310738255709
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
current fit
1 1801.2054895598096 177.06310738255709
possibilities:
current fit
1 1801.9700702934661 178.23543165008516
possibilities:
500.00000000000000 2 0 2
1 1800.3480429862448 173.78121295843982
1000.0000000000000 2 0 2
1 1790.3691675203929 146.30378836520015
1000.0000000000000 2 0 2
1 1788.9693851023569 144.08477528138727
1500.0000000000000 8 0 8
1 1769.0841337350994 74.307578333812316
1500.0000000000000 7 1 8
1 1716.3281253675518 4950.6364161926804
1625.0000000000000 6 2 8
1 1833.0672839046329 257.37282218157338
1625.0000000000000 7 1 8
1 1780.2447719940531 73.291747407153991
1750.0000000000000 6 2 8
1 1944.5513528802489 455.32277834819274
1750.0000000000000 3 5 8
1 1704.3517075519658 51.596377755814402
1875.0000000000000 0 8 8
1 1732.9172031513310 46.638550538770822
1875.0000000000000 3 5 8
1 1802.6677372920001 6150.5938318801000
2000.0000000000000 0 2 2
1 1759.2658847367161 74.788806201135543
750.00000000000000 4 0 4
1 1787.7057816994175 139.38739205487894
1250.0000000000000 4 0 4
1 1771.2844444598791 92.363139329638599
1562.5000000000000 3 1 4
1 1719.4315050335351 4144.5669409896855
1687.5000000000000 3 1 4
1 1809.4965780448786 168.50037783268036
1812.5000000000000 1 3 4
1 1749.2675775879829 63.561999508102147
1937.5000000000000 0 4 4
1 1739.6782028358487 48.788332338501583
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 8773.415800
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -3628.461963
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps
['Al', 'Fe']
elements: ['Al', 'Fe']
counts: [78, 24]
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/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1802.04 K
Uncertainty = 179.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1802.5556172551674 179.98125036681927
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
current fit
1 1802.5556172551674 179.98125036681927
possibilities:
current fit
1 1802.3106337537058 178.87896674927171
possibilities:
500.00000000000000 2 0 2
1 1800.6086480379083 174.71154499506724
1000.0000000000000 2 0 2
1 1789.8259234658638 144.62350426612934
1000.0000000000000 2 0 2
1 1789.9606458585843 145.20130622534333
1500.0000000000000 8 0 8
1 1768.8338712789518 73.807138204733306
1500.0000000000000 7 1 8
1 1716.3281253675518 4963.7322746599630
1625.0000000000000 6 2 8
1 1832.8717870571088 257.10387563880829
1625.0000000000000 7 1 8
1 1779.7176866727561 72.839312428716951
1750.0000000000000 6 2 8
1 1945.6923985515646 457.92080208565108
1750.0000000000000 3 5 8
1 1704.0317419971484 51.702711891066635
1875.0000000000000 0 8 8
1 1733.1518720139718 46.478642280136498
1875.0000000000000 3 5 8
1 1802.6677372920001 6134.4261170492946
2000.0000000000000 0 2 2
1 1759.4356028238265 75.817800489155402
750.00000000000000 4 0 4
1 1788.2179745901469 140.13313410012722
1250.0000000000000 4 0 4
1 1771.3225333015278 91.624825007339979
1562.5000000000000 3 1 4
1 1719.4315050335351 4117.0618725527247
1687.5000000000000 3 1 4
1 1809.6447343829238 169.38327867718914
1812.5000000000000 1 3 4
1 1749.5915607017228 63.033923723679315
1937.5000000000000 0 4 4
1 1739.8668507241841 49.176440448938749
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -3651.176731
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.56 K
Uncertainty = 75.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1759.2609688691316 74.772609258906414
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 2 2
current fit
1 1759.2609688691316 74.772609258906414
possibilities:
current fit
1 1760.1883372892296 75.769605902188829
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 -5.062824 0.127893 994.296242 14.686917 -750.482156 0.00000070 up 5.800e-07
1500/1 -4.962589 0.193575 1504.938035 15.112346 1326.919436 0.00000060 up 5.750e-08
1500/2 -4.982635 0.191122 1485.867485 15.047294 1667.470994 -0.00000279 down 4.320e-07
1500/3 -4.967324 0.193513 1504.457920 15.019513 7152.980325 -0.00000218 down 4.040e-07
1500/4 -4.973725 0.193461 1504.055485 15.084281 721.562796 -0.00000315 down 8.150e-07
1625/1 -4.908275 0.209652 1629.928050 15.416841 1900.632149 -0.00000161 down 6.250e-06
1625/2 -4.906900 0.210217 1634.320665 15.435819 1796.403180 -0.00000262 down 1.400e-08
1625/3 -4.900965 0.207511 1613.280270 15.438921 2516.884376 -0.00000241 down 1.240e-07
1625/4 -4.881996 0.209138 1625.930920 15.646520 -882.058327 0.00000197 up 1.080e-07
1750/1 -4.911307 0.225189 1750.722950 15.382920 2791.428996 -0.00000472 down 1.620e-06
1750/2 -4.887241 0.224336 1744.088280 15.530605 692.161605 -0.00000059 down 1.070e-06
1750/3 -4.861577 0.227059 1765.260745 15.712314 -2225.245219 -0.00000200 down 2.990e-06
1750/4 -4.864100 0.228993 1780.297440 15.734303 -3642.704187 -0.00000081 down 3.400e-06
1875/1 -4.770789 0.242702 1886.875825 16.253557 -1225.131228 0.00000561 up 1.560e-05
1875/2 -4.746328 0.238907 1857.370035 16.429027 -1221.997410 0.00000457 up 1.970e-05
1875/3 -4.695742 0.237489 1846.347970 16.464889 10939.097795 0.00001451 up 4.070e-05
1875/4 -4.684544 0.237066 1843.059925 16.699313 5180.710640 0.00001176 up 4.940e-05
2000/1 -4.732118 0.252808 1965.441390 16.333052 5515.588400 0.00001269 up 2.800e-05
2000/2 -4.652232 0.257476 2001.729780 16.809494 13114.210245 0.00001436 up 6.220e-05
500/1 -5.133150 0.064703 503.030523 14.334274 -384.595626 -0.00000025 down 1.140e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.46 K
Uncertainty = 74.86 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 52
Total wall time = 36:26:11
Total seconds = 131171
Total GPU hours = 36.44
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1759.4552318209767
STD_LMP = 74.85961325716103
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.92421158
PBE_energy_eV_per_atom = -4.88863990
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.77686659
PBE_energy_eV_per_atom = -4.74156887
DH_LMP_raw_PBE = 0.14734499 eV/atom
DH_LMP_PBE = 0.08656174 eV/atom
DH_PBE = 0.08628778 eV/atom
Cp_solid_PBE = 2.02610821e-04 eV/atom/K
Cp_liquid_PBE = 6.68209118e-04 eV/atom/K
Cp_avg_PBE = 3.03916231e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.14707103 eV/atom
MT_PBE = 1753.88666066 K
Al39 Fe12 1.0 0.0000000000000000 -7.9871753400000003 0.0000000000000000 -7.2888442299999996 3.9935871800000000 2.3267465700000001 0.0099442600000000 0.0000000000000000 -12.3014084500000003 Al Fe 39 12 direct 0.0659842100000000 0.1319674300000000 0.1733721800000000 Al 0.9340159099999999 0.8680328100000000 0.8266283000000000 Al 0.3252432700000000 0.6504865500000000 0.2816241000000000 Al 0.6747567500000000 0.3495135100000000 0.7183761000000000 Al 0.2369540700000000 0.4739081400000000 0.5373414600000000 Al 0.7630454400000000 0.5260908700000000 0.4626577300000000 Al 0.0739699000000000 0.1479398000000000 0.5798095599999999 Al 0.9260298500000000 0.8520597000000000 0.4201891900000000 Al 0.2401324400000000 0.4802648900000000 0.9560179500000000 Al 0.7598676599999999 0.5197353200000000 0.0439821200000000 Al 0.4794000100000000 0.9588000200000000 0.8290900800000000 Al 0.5205999300000000 0.0411998600000000 0.1709101900000000 Al 0.5000001300000000 0.0000002500000000 0.4999998100000000 Al 0.3057620800000000 0.6115231600000000 0.7717195300000000 Al 0.6942391200000000 0.3884792300000000 0.2282813700000000 Al 0.0852673600000000 0.1705357200000000 0.7865290100000000 Al 0.9147320200000000 0.8294630500000000 0.2134719100000000 Al 0.9679646500000000 0.3706031600000000 0.1111181800000000 Al 0.4026385100000000 0.3706031600000000 0.1111181800000000 Al 0.0320357500000000 0.6293979500000000 0.8888820500000000 Al 0.5973621900000000 0.6293979500000000 0.8888820500000000 Al 0.1549147900000000 0.7363991800000000 0.1094413900000000 Al 0.5814843900000000 0.7363991800000000 0.1094413900000000 Al 0.8450846000000000 0.2636000500000000 0.8905587800000000 Al 0.4185154500000000 0.2636000500000000 0.8905587800000000 Al 0.9575367700000000 0.3556829700000000 0.3351499100000000 Al 0.3981452100000000 0.3556829700000000 0.3351499100000000 Al 0.0424636200000000 0.6443176600000000 0.6648506100000000 Al 0.6018550499999999 0.6443176600000000 0.6648506100000000 Al 0.2585912600000000 0.9856122500000000 0.3311241800000000 Al 0.7270209900000000 0.9856122500000000 0.3311241800000000 Al 0.7414081300000001 0.0143875500000000 0.6688763599999999 Al 0.2729794200000000 0.0143875500000000 0.6688763599999999 Al 0.1438085300000000 0.7247704700000001 0.4777108000000000 Al 0.5809619400000000 0.7247704700000001 0.4777108000000000 Al 0.8561909800000000 0.2752290100000000 0.5222881900000000 Al 0.4190380200000000 0.2752290100000000 0.5222881900000000 Al 0.7510448400000000 0.9999996400000000 0.9999994600000000 Al 0.2489548000000000 0.9999996400000000 0.9999994600000000 Al 0.0845749400000000 0.1691498900000000 0.3819938600000000 Fe 0.9154247800000000 0.8308495600000000 0.6180056400000000 Fe 0.4020685400000000 0.8041380700000000 0.6237247500000000 Fe 0.5979315900000000 0.1958621900000000 0.3762753700000000 Fe 0.0908292400000000 0.1816574900000000 0.9878600000000000 Fe 0.9091705900000000 0.8183421900000000 0.0121399100000000 Fe 0.4033174400000000 0.8066348800000001 0.9855237500000000 Fe 0.5966825200000000 0.1933650300000000 0.0144760500000000 Fe 0.0249683600000000 0.6387717000000001 0.2769177700000000 Fe 0.6138033400000000 0.6387717000000001 0.2769177700000000 Fe 0.9750291400000000 0.3612286000000000 0.7230823800000000 Fe 0.3861994700000000 0.3612286000000000 0.7230823800000000 Fe
No output files have been received yet.