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:
-9.3662351299999997 -3.7299605599999999 6.5204041599999982
-0.35469900000000010 -11.288022880000000 -5.3875970899999990
6.7100366300000012 -3.6318191400000002 7.5610651799999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.006 12.513 10.742 90.904 90.000 86.070
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-6.5174139438847839E-002 2.8087915267483933E-003 5.8205339657898543E-002
-2.0791038885158878E-002 -7.1171598117695481E-002 -3.2783465367776918E-002
4.7851931095215412E-002 -3.6678623936786357E-002 6.4855468133352301E-002
In SUPER-cell, number of atoms: 44 total: 44
POSCAR_STRCT atoms = 44
Too few atoms: 44 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.5950112200000000 -3.8771725500000001 -10.254863719999999
-10.552073120000001 3.7299604600000000 4.3469360899999998
0.21307384000000010 11.189881540000000 -4.3469361300000005
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.308 12.006 12.006 81.787 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.6931032087433438E-002 -7.4940193251461729E-002 1.2183862121577474E-002
-2.5592088499945716E-002 1.5093551080319418E-002 7.5467886341919060E-002
-6.7689394713425777E-002 3.5180469481681173E-002 -3.5180463871105197E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
10.906772119999999 7.5580624200000006 1.0406610000000001
-5.3111248000000009 7.3617796599999998 -9.7345332400000011
-5.0278744800000004 7.5580623399999993 9.7345331999999978
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.310 13.310 13.310 94.019 85.981 94.019
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
6.2027543730236334E-002 -2.8062667765399046E-002 -3.4693663364485233E-002
4.2983211880772677E-002 4.7578258276546284E-002 4.2983179145692184E-002
-1.3357693196802990E-003 -5.1434927889621493E-002 5.1434933500197469E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 13 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps
['Bi']
elements: ['Bi']
counts: [64]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1824.800214
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 = 7247.172840
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -196.263673
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 = 10142.194860
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4274.588230
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 = 10676.625120
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 4656.876340
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2292.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2293.3560978910837
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4714.481900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2085.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2085.6404136813708
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -703.427525
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1738.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1737.8299484287074
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -764.535499
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1450.468307
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 51.388146
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1710.189732
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 586.031261
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1583.353042
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 428.33 K
Uncertainty = 887.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 428.33470000000000 885.78865481125547
250 1 0 1
375 3 1 4
500 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4227.025510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4549.978550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -3721.458479
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5798.685270
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1382.141726
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 1 | 3 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 547.20 K
Uncertainty = 354.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 546.96245383576445 354.26082274451647
250 4 0 4
375 3 1 4
500 1 3 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -3438.638850
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 1 | 3 | 4
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 446.68 K
Uncertainty = 76.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 446.90313158708585 76.444484572134385
250 4 0 4
375 3 1 4
500 1 3 4
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -3452.461120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -4846.570880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -4027.450400
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 425.67 K
Uncertainty = 45.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 425.67025081828564 45.743112136127436
250 4 0 4
375 3 1 4
500 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 425.67025081828564 45.743112136127436
possibilities:
current fit
1 425.65768911229611 45.862323622868963
possibilities:
250.00000000000000 8 0 8
1 428.95149470247566 42.395908745633221
375.00000000000000 6 2 8
1 428.00330123340660 39.763712380108544
375.00000000000000 5 3 8
1 406.24046729214587 40.926655502283289
500.00000000000000 2 6 8
1 424.30660478159086 41.079256650322137
500.00000000000000 3 5 8
1 445.32414175837846 47.567269803206507
625.00000000000000 0 8 8
1 418.79564001548886 38.905289146909588
625.00000000000000 1 7 8
1 434.26109922107111 50.826826179642403
750.00000000000000 0 2 2
1 424.19598944092331 43.909851585456011
750.00000000000000 0 2 2
1 423.97357202188618 44.017599062206877
1000.0000000000000 0 2 2
1 424.94308470046064 44.537606185916744
1000.0000000000000 0 2 2
1 424.85679624004121 44.487709368829634
1500.0000000000000 0 2 2
1 425.27711352825088 44.709387720729069
1500.0000000000000 0 2 2
1 425.39901817439886 44.757813288151837
2000.0000000000000 0 2 2
1 425.25222096748485 45.071766538819496
312.50000000000000 3 1 4
1 410.64073543027052 47.856712846227232
437.50000000000000 2 2 4
1 429.14648103704661 39.303893288817328
562.50000000000000 0 4 4
1 415.54791775835463 37.498885105479737
687.50000000000000 0 4 4
1 420.78702728362299 40.055483572077200
875.00000000000000 0 4 4
1 423.08047596840362 41.616975140496308
1250.0000000000000 0 4 4
1 423.94328310824426 42.727543510316053
1750.0000000000000 0 4 4
1 424.93205559802362 43.268083293679062
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 562.50000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
562, 562, 4
Adaptive temp step = 100
562
Start running job (temp, id) 562 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3897.275637
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3745.223728
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1979.974195
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1303.781043
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 1 | 3 | 4
562 | 0 | 4 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 415.16 K
Uncertainty = 37.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 415.27926929513438 37.541394990132723
250 4 0 4
375 3 1 4
500 1 3 4
562 0 4 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 415.27926929513438 37.541394990132723
possibilities:
current fit
1 415.14014456207013 37.578342106565231
possibilities:
250.00000000000000 8 0 8
1 418.09055694336729 35.044825772467107
375.00000000000000 6 2 8
1 417.10942054948748 30.054326296531560
375.00000000000000 5 3 8
1 397.29173489687838 31.868043411009207
500.00000000000000 2 6 8
1 418.30175710427073 36.511690819738696
500.00000000000000 3 5 8
1 433.66581047832159 39.120662406643440
562.00000000000000 0 8 8
1 411.07701640385619 34.222448820987310
562.00000000000000 1 7 8
1 421.40284296003824 40.817079187205103
625.00000000000000 0 8 8
1 413.46796754458961 35.254844213284599
625.00000000000000 0 8 8
1 413.52860654785724 35.300057660221427
750.00000000000000 0 2 2
1 415.13714664294372 37.231264660552156
750.00000000000000 0 2 2
1 415.02649279465533 36.973534015071294
1000.0000000000000 0 2 2
1 415.23307170320311 37.151951091454073
1000.0000000000000 0 2 2
1 415.44168015655816 37.217421647311198
1500.0000000000000 0 2 2
1 415.40236900503271 37.300983504716868
1500.0000000000000 0 2 2
1 415.49398848183120 37.302720328804618
2000.0000000000000 0 2 2
1 415.33125556342839 37.473515013208782
312.50000000000000 3 1 4
1 395.92365957238951 35.876994996807767
437.50000000000000 2 2 4
1 421.76540922621047 32.119559157939989
531.00000000000000 0 4 4
1 408.98716006484324 33.856133851561559
593.50000000000000 0 4 4
1 412.44415805718393 35.052020078496611
687.50000000000000 0 4 4
1 414.34793214904221 35.757021014114237
875.00000000000000 0 4 4
1 415.19113440117314 36.309457220826467
1250.0000000000000 0 4 4
1 415.41079912216020 36.719071126332054
1750.0000000000000 0 4 4
1 415.47872648603112 37.145981571174381
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 562.00000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
562, 562, 4
Adaptive temp step = 100
562
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -958.752935
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1456.963124
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1554.573160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1234.851585
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 6 | 2 | 8
500 | 1 | 3 | 4
562 | 0 | 4 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 417.00 K
Uncertainty = 30.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 417.23890515797706 30.144756468717560
250 4 0 4
375 6 2 8
500 1 3 4
562 0 4 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 417.23890515797706 30.144756468717560
possibilities:
current fit
1 417.09387352898096 30.080477698977134
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 -3.631351 0.127766 996.224398 39.062426 -1324.699515 0.00000238 up 6.090e-05 P1 (1)
1500/1 -3.571427 0.193035 1505.141610 41.896010 2338.890106 0.00000208 up 1.370e-04 P1 (1)
2000/1 -3.514502 0.255717 1993.889910 44.077040 -636.089494 0.00000709 up 1.390e-04 P1 (1)
250/1 -3.850212 0.031858 248.407810 36.737277 3619.177685 -0.00000035 down 1.580e-07 P2_1/m (11)
250/2 -3.850274 0.032129 250.515195 36.929405 1984.322798 -0.00000185 down 1.800e-07 P-1 (2)
250/3 -3.850264 0.032363 252.342722 37.296835 -755.006239 -0.00000656 down 3.260e-07 P-1 (2)
250/4 -3.849501 0.032145 250.642859 37.340023 -1285.410262 -0.00000944 down 4.090e-07 P1 (1)
375/1 -3.814361 0.051396 400.748135 36.693054 2334.012922 -0.00000897 down 2.260e-06 P1 (1)
375/2 -3.828375 0.047933 373.747180 38.067458 -4709.186602 -0.00000748 down 3.580e-07 P-1 (2)
375/3 -3.796893 0.050335 392.474646 36.678788 178.407601 -0.00000667 down 4.800e-06 P1 (1)
375/4 -3.795922 0.050924 397.065465 36.273434 1640.946707 -0.00000510 down 2.760e-06 P1 (1)
375/5 -3.785795 0.048546 378.523023 36.672310 -1146.954534 -0.00000276 down 1.450e-06 P1 (1)
375/6 -3.797396 0.049481 385.819274 37.047968 -1184.261978 -0.00000531 down 4.370e-06 P1 (1)
375/7 -3.770002 0.047467 370.111272 36.587713 -297.277887 -0.00000104 down 2.580e-06 P1 (1)
375/8 -3.766251 0.048253 376.244322 36.383752 -39.894647 0.00000006 up 2.930e-06 P1 (1)
500/1 -3.737000 0.063689 496.601836 36.763188 -2069.206259 0.00000124 up 9.810e-06 P1 (1)
500/2 -3.725155 0.064095 499.766226 36.002405 1741.226843 0.00000286 up 3.500e-06 P1 (1)
500/3 -3.721935 0.064100 499.801549 36.143179 888.904049 0.00000220 up 8.330e-06 P1 (1)
500/4 -3.731885 0.063822 497.634036 36.229121 -446.831543 0.00000259 up 1.430e-06 P1 (1)
562/1 -3.703004 0.072068 561.933110 36.273384 1816.027466 0.00000264 up 2.570e-05 P1 (1)
562/2 -3.711836 0.072406 564.567691 36.062617 2151.676728 0.00000068 up 3.450e-05 P1 (1)
562/3 -3.709365 0.071567 558.027926 36.037015 3022.368762 0.00000217 up 2.440e-05 P1 (1)
562/4 -3.707465 0.071372 556.506875 36.107009 2496.915007 0.00000275 up 2.300e-05 P1 (1)
625/1 -3.698983 0.080480 627.521870 36.280650 3038.035152 0.00000106 up 3.930e-05 P1 (1)
625/2 -3.697477 0.078407 611.362447 36.597643 1357.880947 0.00000254 up 3.370e-05 P1 (1)
625/3 -3.698449 0.079130 616.994056 36.491419 2339.495152 0.00000077 up 3.180e-05 P1 (1)
625/4 -3.698695 0.079608 620.723977 36.183582 2812.080231 0.00000146 up 2.850e-05 P1 (1)
750/1 -3.676932 0.096011 748.621589 37.055163 1233.840635 0.00000017 up 3.440e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 6 | 2 | 8
500 | 1 | 3 | 4
562 | 0 | 4 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 417.00 K
Uncertainty = 30.26 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a5094f62-797e-4aa4-a357-dd756a02b69b/Bi2/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 60
Total wall time = 6:23:28
Total seconds = 23008
Total GPU hours = 6.39
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 417.00325406211726
STD_LMP = 30.256378883557936
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.81155952
PBE_energy_eV_per_atom = -3.78778924
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.76017673
PBE_energy_eV_per_atom = -3.73098426
DH_LMP_raw_PBE = 0.05138279 eV/atom
DH_LMP_PBE = 0.01563950 eV/atom
DH_PBE = 0.02106169 eV/atom
Cp_solid_PBE = 4.94896875e-04 eV/atom/K
Cp_liquid_PBE = 1.60396789e-04 eV/atom/K
Cp_avg_PBE = 3.27646832e-04 eV/atom/K
DeltaT_PBE = 109.09 K
DH_raw_PBE = 0.05680498 eV/atom
MT_PBE = 561.57775530 K
Bi2 1.0 4.0544742300000003 0.0490706900000000 2.6937985600000003 1.4697244100000000 3.7790311900000000 2.6937985499999999 0.0708125800000000 0.0490706700000000 4.8672666099999997 Bi 2 direct 0.2320020200000000 0.2320020200000000 0.2320020200000000 Bi 0.7679979800000000 0.7679979800000000 0.7679979800000000 Bi
No output files have been received yet.