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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.937018130000002
-8.0465439600000011 11.379528449999999 0.0000000000000000
10.728723280000001 7.5863522999999997 1.9999999878450581E-008
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.937 13.937 13.140 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
8.9170417096516561E-011 -4.1425657576223684E-002 6.2138486364335520E-002
6.3053024055549190E-011 5.8584732062514348E-002 4.3938557237711062E-002
-7.1751359628890718E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 72 total: 72
====================================================================================================
/projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps
['Sn']
elements: ['Sn']
counts: [72]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -11450.850250
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -8580.319479
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -5105.830183
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -1357.002618
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 4574.057299
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 12384.884450
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 4129.210340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 10130.092040
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = 2608.695460
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/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 = 2285.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2284.3678793043564
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
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4292.248850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/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 = 2088.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2090.8921700063293
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
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1258.286138
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 251.55 K
Uncertainty = 1287.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1286.1678089652232
250 1 0 1
375 0 1 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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4286.524220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4437.681370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4422.228140
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1942.479790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1738.811673
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2575.880211
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 260.00 K
Uncertainty = 66.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 260.05135104650259 66.318522481495108
250 3 1 4
375 0 4 4
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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 50.000000000000000 K
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 1
Adaptive temp step = 100
Start running job (temp, id) 50 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 7202.905550
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2044.050738
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 1 | 0 | 1
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 266.25 K
Uncertainty = 43.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 266.21404329052143 44.212121872262401
50 1 0 1
250 3 1 4
375 0 4 4
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 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
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 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
Start running job (temp, id) 50 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2003.243015
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1200 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 1989.328927
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1300 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2012.023913
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 267.95 K
Uncertainty = 40.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 267.92205498305498 40.415663465204489
50 4 0 4
250 3 1 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 267.92205498305498 40.415663465204489
possibilities:
current fit
0 267.92205498305498 40.415663465204489
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
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 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1905.367340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2110.771860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1307.988520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1542.108390
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3284.458173
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2797.160450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3701.760670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3498.077130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 280.86 K
Uncertainty = 70.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 281.17707841454296 71.096083322795579
50 4 0 4
250 5 3 8
312 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 281.17707841454296 71.096083322795579
possibilities:
current fit
1 281.39802740610719 71.162273042373911
possibilities:
50.000000000000000 8 0 8
1 279.18557064329116 61.307680464485010
250.00000000000000 10 6 16
1 306.56866438350448 123.75702714477788
250.00000000000000 12 4 16
1 300.11205706414165 40.276672187553800
312.00000000000000 4 4 8
1 324.27527750082800 174.22854369889751
312.00000000000000 2 6 8
1 253.75457752206097 36.011453073166088
375.00000000000000 0 8 8
1 262.75636915107810 33.339540099536094
375.00000000000000 2 6 8
1 380.33764074977091 266.24895831576777
500.00000000000000 0 2 2
1 270.90070531649968 46.105171155540376
500.00000000000000 0 2 2
1 270.75741003521523 46.148719559859543
1000.0000000000000 0 2 2
1 272.55097407988416 47.989840569594605
1000.0000000000000 0 2 2
1 272.49047411063867 48.096907571030194
1500.0000000000000 0 2 2
1 272.60089227232942 48.538987790809763
1500.0000000000000 0 2 2
1 272.45701622423502 48.719322744376633
2000.0000000000000 0 2 2
1 273.09914363820553 48.917051749029433
150.00000000000000 3 1 4
1 343.19561556762523 219.72809982452912
281.00000000000000 2 2 4
1 305.35138597515635 140.50216969871599
343.50000000000000 1 3 4
1 267.76741191912851 46.908187109564473
437.50000000000000 0 4 4
1 265.89238575601166 33.523144920889500
750.00000000000000 0 4 4
1 269.40308021631188 35.633477989702385
1250.0000000000000 0 4 4
1 270.28671323476897 37.084573709071819
1750.0000000000000 0 4 4
1 270.65903890714986 37.854698107513990
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 2 MD duplicate(s) at 500.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
500, 500, 2
Adaptive temp step = 100
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1175.677180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 271.04 K
Uncertainty = 45.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 270.65588674193981 45.652273319639008
50 4 0 4
250 5 3 8
312 2 2 4
375 0 4 4
500 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 270.65588674193981 45.652273319639008
possibilities:
current fit
1 270.80511384977677 46.086277829590450
possibilities:
50.000000000000000 8 0 8
1 271.88071438377875 43.870964456202373
250.00000000000000 10 6 16
1 276.44285903325277 39.450612745561365
250.00000000000000 12 4 16
1 294.44225620566243 30.418100317019551
312.00000000000000 4 4 8
1 278.89961197880257 50.928927874083122
312.00000000000000 2 6 8
1 254.53702296260948 33.747318960721159
375.00000000000000 0 8 8
1 263.18656302200458 31.395441775511987
375.00000000000000 2 6 8
1 338.98130802457644 213.26408256835887
500.00000000000000 0 4 4
1 267.57221937031557 36.408629455251429
500.00000000000000 0 4 4
1 267.42400102145854 36.411173256478683
1000.0000000000000 0 2 2
1 269.28258546444363 40.736801208781500
1000.0000000000000 0 2 2
1 269.27475592978652 40.776095611869756
1500.0000000000000 0 2 2
1 269.45976991692783 41.116266311232039
1500.0000000000000 0 2 2
1 269.71608438742606 41.093426737536838
2000.0000000000000 0 2 2
1 269.66912999700463 41.265049770776734
150.00000000000000 3 1 4
1 308.19548119341022 181.07604705731944
281.00000000000000 2 2 4
1 272.92572583344048 42.756628682161129
343.50000000000000 1 3 4
1 266.25458323751928 41.376670626432187
437.50000000000000 0 4 4
1 266.20811957899264 31.689400879034554
750.00000000000000 0 4 4
1 268.92369233790561 33.593461962202483
1250.0000000000000 0 4 4
1 269.69925161258885 34.879070193167479
1750.0000000000000 0 4 4
1 269.86540099986127 35.371197470161682
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
1000, 1000, 2
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 3409.532251
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 2 | 2
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 269.31 K
Uncertainty = 40.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 269.49267202459936 40.689414207926511
50 4 0 4
250 5 3 8
312 2 2 4
375 0 4 4
500 0 2 2
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 269.49267202459936 40.689414207926511
possibilities:
current fit
1 269.54661437513835 40.889622588205576
possibilities:
50.000000000000000 8 0 8
1 269.93368644192270 39.037513211618517
250.00000000000000 10 6 16
1 274.08093241078012 32.804179384848865
250.00000000000000 12 4 16
1 292.65350173756394 27.507425905718058
312.00000000000000 4 4 8
1 276.54534452253910 42.444511972385676
312.00000000000000 2 6 8
1 255.38827910834300 32.427894112215448
375.00000000000000 0 8 8
1 263.91676366769298 30.106583877259794
375.00000000000000 2 6 8
1 283.61493961960537 61.663864817125834
500.00000000000000 0 4 4
1 267.92015231527506 34.546982150174195
500.00000000000000 0 4 4
1 268.03822920023413 34.591812441766592
1000.0000000000000 0 4 4
1 269.30012535761534 35.783539023484693
1000.0000000000000 0 4 4
1 269.20758353646920 35.737817607625765
1500.0000000000000 0 2 2
1 269.34430213924759 38.173340551982960
1500.0000000000000 0 2 2
1 269.51473284391363 38.212074816494514
2000.0000000000000 0 2 2
1 269.34208174038713 38.201038168226326
150.00000000000000 3 1 4
1 284.42170189706434 144.76689255045306
281.00000000000000 2 2 4
1 271.69290006794438 37.541843974052448
343.50000000000000 1 3 4
1 266.78353720200658 38.591691388914704
437.50000000000000 0 4 4
1 266.70860351124554 30.283172995734223
750.00000000000000 0 4 4
1 269.34852156330703 32.463868101149870
1250.0000000000000 0 4 4
1 269.61200709903267 33.351535192890573
1750.0000000000000 0 4 4
1 269.91698599186213 33.692555966919578
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2140.695561
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3113.947634
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/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
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 267.92 K
Uncertainty = 34.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 267.88214192698928 34.421154351023674
50 4 0 4
250 5 3 8
312 2 2 4
375 0 4 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 267.88214192698928 34.421154351023674
possibilities:
current fit
1 267.92104564418918 34.557523929732533
possibilities:
50.000000000000000 8 0 8
1 268.60875840706888 33.558043437247427
250.00000000000000 10 6 16
1 271.07221032642553 25.671450185717141
250.00000000000000 12 4 16
1 289.06336900224863 22.442846671689580
312.00000000000000 4 4 8
1 274.65120767641224 35.030120624647431
312.00000000000000 2 6 8
1 256.96552509470166 29.371307188193260
375.00000000000000 0 8 8
1 264.46590100092436 27.839325106318444
375.00000000000000 2 6 8
1 276.28090630397452 45.247603414280221
500.00000000000000 0 8 8
1 268.02186686017177 28.435077538311113
500.00000000000000 0 8 8
1 267.89038330836217 28.543290587203057
1000.0000000000000 0 4 4
1 268.72698403141288 31.722077242925906
1000.0000000000000 0 4 4
1 268.65109161807339 31.778421751692303
1500.0000000000000 0 2 2
1 268.26734003755280 33.295906055925059
1500.0000000000000 0 2 2
1 268.44383720928977 33.055638427872211
2000.0000000000000 0 2 2
1 268.13395825361084 33.560025259990439
150.00000000000000 3 1 4
1 246.53124091807760 47.322827015572329
281.00000000000000 2 2 4
1 270.40589878270401 31.370555197447743
343.50000000000000 1 3 4
1 267.02268839777571 34.562773613920918
437.50000000000000 0 4 4
1 266.99031983748159 27.886670331979811
750.00000000000000 0 4 4
1 268.88030885208138 29.407118656280058
1250.0000000000000 0 4 4
1 269.22033009848440 30.136318238072480
1750.0000000000000 0 4 4
1 269.27417023002846 30.574397926336921
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
375, 375, 8
Adaptive temp step = 100
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4521.433174
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3694.455997
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3575.986356
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2678.049300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 8 | 8
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 264.60 K
Uncertainty = 27.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 264.59534561878951 27.696555467997253
50 4 0 4
250 5 3 8
312 2 2 4
375 0 8 8
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 264.59534561878951 27.696555467997253
possibilities:
current fit
1 264.72009439255095 27.543729300764092
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 -3.772903 0.128718 1002.766587 32.445941 1849.415956 -0.00000584 down 1.050e-04
1000/2 -3.777295 0.128683 1002.493789 32.346624 1290.763380 -0.00000588 down 1.060e-04
1500/1 -3.702412 0.192420 1499.035010 34.928110 650.076468 0.00000014 up 1.730e-04
2000/1 -3.648460 0.256080 1994.974820 37.265218 987.476154 0.00000090 up 2.570e-04
250/1 -3.901578 0.032028 249.512315 32.846967 -1004.316096 -0.00000084 down 3.640e-07
250/2 -3.898787 0.032124 250.261231 32.929523 924.621751 -0.00000003 down 5.200e-06
250/3 -3.900186 0.032461 252.888700 32.714524 943.033353 -0.00000073 down 1.810e-06
250/4 -3.899777 0.032639 254.275313 32.805260 1703.172220 -0.00000054 down 1.900e-06
250/5 -3.898271 0.032711 254.831486 32.781732 144.059869 -0.00000026 down 9.850e-07
250/6 -3.896366 0.031879 248.349492 32.507957 972.526513 0.00000003 up 4.270e-06
250/7 -3.900228 0.032349 252.015974 33.245947 239.943200 -0.00000027 down 2.360e-06
250/8 -3.900736 0.032625 254.160462 32.915099 941.710024 -0.00000062 down 3.380e-06
312/1 -3.891122 0.039694 309.235188 33.234316 487.981792 -0.00000049 down 4.970e-06
312/2 -3.889207 0.040818 317.991937 32.981615 -825.376778 0.00000011 up 2.870e-06
312/3 -3.882573 0.040500 315.513686 32.903571 -2741.857698 0.00000085 up 3.010e-06
312/4 -3.887466 0.039484 307.601008 32.927296 -559.745813 0.00000011 up 2.790e-06
375/1 -3.872093 0.048806 380.222678 32.604261 1259.892794 0.00000172 up 8.230e-06
375/2 -3.868851 0.048301 376.286892 32.950042 -3324.684976 0.00000187 up 1.060e-05
375/3 -3.871310 0.047294 368.440087 33.013103 -3733.250255 0.00000023 up 4.290e-06
375/4 -3.866767 0.047899 373.152639 32.843298 -3376.740513 0.00000169 up 9.100e-06
375/5 -3.871328 0.048330 376.509778 33.300195 -4411.758250 0.00000098 up 6.100e-06
375/6 -3.866178 0.048027 374.151656 32.226930 -1783.809476 0.00000118 up 8.360e-06
375/7 -3.872200 0.048784 380.047433 32.731603 -2558.968589 0.00000072 up 5.970e-06
375/8 -3.867364 0.047843 372.718986 33.117329 -4280.733285 0.00000171 up 9.410e-06
50/1 -3.988184 0.006378 49.687660 35.848992 -496.403409 -0.00000001 down 1.200e-08
50/2 -3.988176 0.006368 49.605962 35.857996 -482.693948 -0.00000003 down 1.190e-08
50/3 -3.988193 0.006406 49.903127 35.860406 -477.170136 -0.00000002 down 1.480e-08
50/4 -3.988200 0.006414 49.970630 35.861543 -485.560412 -0.00000004 down 1.580e-08
500/1 -3.841526 0.063819 497.175498 32.128395 -45.237505 0.00000172 up 1.170e-05
500/2 -3.839321 0.065093 507.104917 30.822918 -1724.404306 0.00000051 up 3.220e-05
500/3 -3.845798 0.063713 496.354287 32.689771 -1318.996801 0.00000196 up 1.920e-05
500/4 -3.842358 0.063792 496.969647 32.354752 1018.688890 0.00000159 up 2.210e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 5 | 3 | 8
312 | 2 | 2 | 4
375 | 0 | 8 | 8
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 264.56 K
Uncertainty = 27.71 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 70
Total wall time = 12:01:41
Total seconds = 43301
Total GPU hours = 12.03
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 264.5606261640409
STD_LMP = 27.713770626908577
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.90038606
PBE_energy_eV_per_atom = -3.71001482
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.89882644
PBE_energy_eV_per_atom = -3.70869278
DH_LMP_raw_PBE = 0.00155962 eV/atom
DH_LMP_PBE = 0.00155962 eV/atom
DH_PBE = 0.00132205 eV/atom
Cp_solid_PBE = 3.88099372e-04 eV/atom/K
Cp_liquid_PBE = 1.58523482e-04 eV/atom/K
Cp_avg_PBE = 2.73311427e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.00132205 eV/atom
MT_PBE = 224.26073718 K
Sn2 1.0 4.0232714800000000 -0.0000000000000000 2.3228363600000002 1.3410901600000000 3.7931761499999999 2.3228363600000002 0.0000000000000000 -0.0000000000000000 4.6456727100000004 Sn 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Sn 0.1250000000000000 0.1250000000000000 0.1250000000000000 Sn
No output files have been received yet.