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:
0.0000000000000000 0.0000000000000000 -11.400000000000000
0.0000000000000000 11.400000000000000 0.0000000000000000
11.400000000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.400 11.400 11.400 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002
0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000
-8.7719298245614030E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [16, 16, 32]
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 = 23624.604200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 17498.122000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 12005.497710
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 8833.367356
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 6286.982980
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 11476.226320
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 10012.690450
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 7746.182510
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 4830.371070
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 13649.117140
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 11200.766100
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 9850.002700
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 8343.020740
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 6488.309340
New scale = 1.1300000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1300000000000001
==============================
Iteration 1
Current scale = 1.1300000000000001
Pressure = 10616.849960
New scale = 1.1400000000000001
==============================
Iteration 2
Current scale = 1.1400000000000001
Pressure = 9030.012030
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 8128.120650
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 7189.660940
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 6870.520700
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 2290.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.7803932368802
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 198.444200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 2083.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2089.1780668174965
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1361.843950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 1738.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1732.7850657638473
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1469.260030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1223.128125
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1955.744678
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2861.073420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2539.136968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1273.847624
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 885.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 428.33470000000000 884.85617192712141
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -551.738511
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1322.339479
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -576.029328
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6772.560430
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5394.564400
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3085.106050
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 548.19 K
Uncertainty = 356.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 549.02638675100309 357.61238553723763
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2060.705783
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 446.87 K
Uncertainty = 75.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 446.75320938639919 76.543661309887199
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1174.094140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1230.757060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1420.852081
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 425.41 K
Uncertainty = 45.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 425.59330247858946 45.873502361424123
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
1 425.59330247858946 45.873502361424123
possibilities:
current fit
1 425.64357158165194 45.789768733239782
possibilities:
250.00000000000000 8 0 8
1 428.75663015931531 42.387013646894729
375.00000000000000 6 2 8
1 427.99379755105332 39.751105306258090
375.00000000000000 5 3 8
1 406.46888092035374 40.959926415742238
500.00000000000000 2 6 8
1 424.19110929757551 41.177776423449146
500.00000000000000 3 5 8
1 445.17382517632046 47.386626242496526
625.00000000000000 0 8 8
1 418.81331444398262 38.936490474569482
625.00000000000000 1 7 8
1 434.57837867987649 51.162305539630204
750.00000000000000 0 2 2
1 424.38836721514394 43.645515010036327
750.00000000000000 0 2 2
1 424.45868388753883 43.863050129992672
1000.0000000000000 0 2 2
1 424.70095687166378 44.362609001574143
1000.0000000000000 0 2 2
1 425.11954845689451 44.478649655142874
1500.0000000000000 0 2 2
1 425.46667853138007 44.910195000026555
1500.0000000000000 0 2 2
1 425.30742937426470 44.743763940385215
2000.0000000000000 0 2 2
1 425.31149120050048 44.962880958112237
312.50000000000000 3 1 4
1 410.69982806041094 47.580037503926064
437.50000000000000 2 2 4
1 429.26843810798846 39.546782032300364
562.50000000000000 0 4 4
1 415.30978217285241 37.649880557334647
687.50000000000000 0 4 4
1 420.94767560698017 40.112398239970673
875.00000000000000 0 4 4
1 423.33171787103282 41.843979564377229
1250.0000000000000 0 4 4
1 424.07456044192986 42.665359585653945
1750.0000000000000 0 4 4
1 424.48244204307764 43.260533030463861
=== 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: 2 MD duplicate(s) at 750.00000000000000 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
750, 750, 2
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3258.153453
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 13
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 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 424.26 K
Uncertainty = 44.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 424.05936672495721 44.037081087270082
250 4 0 4
375 3 1 4
500 1 3 4
625 0 4 4
750 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 424.05936672495721 44.037081087270082
possibilities:
current fit
1 424.23446151130423 43.830313069118617
possibilities:
250.00000000000000 8 0 8
1 427.42207916418505 40.956188119085141
375.00000000000000 6 2 8
1 426.26320318915083 37.618630657720225
375.00000000000000 5 3 8
1 404.46897271531270 38.301672002420723
500.00000000000000 2 6 8
1 423.99358724474990 40.158842866913766
500.00000000000000 3 5 8
1 443.64419386003925 45.147988152612818
625.00000000000000 0 8 8
1 418.53738200506046 38.625535187926879
625.00000000000000 1 7 8
1 432.77186705906621 49.330859605686250
750.00000000000000 0 4 4
1 422.29815251536490 41.478059401412061
750.00000000000000 0 4 4
1 422.30586026558467 41.503280525065549
1000.0000000000000 0 2 2
1 423.88472724821389 43.060685115350239
1000.0000000000000 0 2 2
1 423.94380141760035 43.201781529041170
1500.0000000000000 0 2 2
1 424.04594200380211 43.444829486142936
1500.0000000000000 0 2 2
1 423.83327762550766 43.264768489344988
2000.0000000000000 0 2 2
1 423.99897457622478 43.648531965169056
312.50000000000000 3 1 4
1 407.74162257518890 44.198938119189911
437.50000000000000 2 2 4
1 428.03800740301466 37.720135256227891
562.50000000000000 0 4 4
1 415.13579994911356 36.997571616054010
687.50000000000000 0 4 4
1 420.62385065682099 39.396203213693958
875.00000000000000 0 4 4
1 422.47669082116028 41.034895092440252
1250.0000000000000 0 4 4
1 423.48461592825754 41.856040576728539
1750.0000000000000 0 4 4
1 423.70635444762252 42.331460463590631
=== 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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5264.289180
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4040.150485
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1954.601232
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2705.512530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 562 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2608.424708
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 17
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 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 414.93 K
Uncertainty = 37.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 414.99927338572866 37.137758858081767
250 4 0 4
375 3 1 4
500 1 3 4
562 0 4 4
625 0 4 4
750 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 414.99927338572866 37.137758858081767
possibilities:
current fit
1 415.06931490247950 37.093930313104309
possibilities:
250.00000000000000 8 0 8
1 417.70498573555113 34.747207474014942
375.00000000000000 6 2 8
1 416.82894168611222 29.822230413932996
375.00000000000000 5 3 8
1 396.76490940550258 31.346370810139167
500.00000000000000 2 6 8
1 418.13035297983100 36.128355217862598
500.00000000000000 3 5 8
1 433.53376944614553 38.462080717727218
562.00000000000000 0 8 8
1 411.48633939236856 34.168103733553231
562.00000000000000 1 7 8
1 421.33471365346270 40.208707616800126
625.00000000000000 0 8 8
1 413.56095551307453 35.064924232171244
625.00000000000000 0 8 8
1 413.49833795967049 35.118080046546154
750.00000000000000 0 4 4
1 414.79676667119867 36.399180538996625
750.00000000000000 0 4 4
1 414.75014579522605 36.561936622723692
1000.0000000000000 0 2 2
1 415.21646144034139 36.982285097203309
1000.0000000000000 0 2 2
1 415.06443562175014 36.914596443602484
1500.0000000000000 0 2 2
1 415.16713885133220 36.819151978973359
1500.0000000000000 0 2 2
1 415.12560271309684 36.775772859958813
2000.0000000000000 0 2 2
1 415.21292524574125 36.864820753831992
312.50000000000000 3 1 4
1 395.29084266975485 35.027237323258639
437.50000000000000 2 2 4
1 421.77339106252640 31.745679479482067
531.00000000000000 0 4 4
1 409.06034632085374 33.496971824306939
593.50000000000000 0 4 4
1 412.50269985661441 34.746133104774501
687.50000000000000 0 4 4
1 414.32466145159515 35.635886880971213
875.00000000000000 0 4 4
1 415.12221339762687 36.057321412189964
1250.0000000000000 0 4 4
1 415.30859390495391 36.382649199152283
1750.0000000000000 0 4 4
1 415.32744547526079 36.754359019757793
=== 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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1526.843402
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2155.050974
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2900.313875
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1783.581660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
500 | 1 | 3 | 4
562 | 0 | 4 | 4
625 | 0 | 4 | 4
750 | 0 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 437.58 K
Uncertainty = 28.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 437.66545544433444 28.454135559379484
250 4 0 4
375 7 1 8
500 1 3 4
562 0 4 4
625 0 4 4
750 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 437.66545544433444 28.454135559379484
possibilities:
current fit
1 437.60662116449924 28.383066626947553
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 -3.340882 0.128393 1001.112214 34.783286 2129.481566 0.00000216 up 3.730e-05
1500/1 -3.261939 0.195151 1521.638140 38.329390 2597.730448 0.00000036 up 1.210e-04
2000/1 -3.186834 0.255192 1989.796470 40.718008 5560.341585 0.00000195 up 2.550e-04
250/1 -3.475923 0.032325 252.042920 31.143783 -2157.104930 0.00000019 up 2.400e-07
250/2 -3.479468 0.032365 252.360001 29.846632 -758.800982 -0.00000103 down 5.900e-07
250/3 -3.476010 0.031864 248.450994 31.051771 -868.992626 -0.00000020 down 2.200e-07
250/4 -3.479163 0.032551 253.807452 30.361821 -828.139918 -0.00000021 down 2.220e-06
375/1 -3.461888 0.048163 375.539210 31.191441 -1742.484805 0.00000062 up 1.040e-07
375/2 -3.456877 0.047131 367.495374 31.447437 -2029.156374 0.00000033 up 5.810e-07
375/3 -3.462136 0.048118 375.189071 31.517743 -2264.665320 0.00000008 up 2.090e-07
375/4 -3.461702 0.048172 375.612932 31.328721 -1805.820324 -0.00000011 down 4.000e-06
375/5 -3.460894 0.048561 378.639297 31.957449 -661.784591 -0.00000054 down 2.620e-07
375/6 -3.456957 0.047493 370.313245 31.853186 -1368.156890 0.00000128 up 1.350e-06
375/7 -3.455070 0.047267 368.553242 31.634820 -2918.629652 0.00000166 up 1.300e-06
375/8 -3.462036 0.048388 377.296173 31.301048 -1317.047360 -0.00000068 down 1.910e-06
500/1 -3.434507 0.063832 497.710746 31.975944 -563.316847 0.00000230 up 4.800e-06
500/2 -3.433662 0.064455 502.568997 32.216909 -1130.217522 0.00000222 up 6.880e-06
500/3 -3.436325 0.064094 499.753407 32.338922 -1445.950655 0.00000073 up 1.720e-06
500/4 -3.434997 0.063504 495.160334 31.677528 -1415.081015 0.00000155 up 4.590e-06
562/1 -3.425253 0.072142 562.506160 32.614581 -6.406682 0.00000137 up 8.240e-06
562/2 -3.422567 0.071337 556.229273 32.781523 -346.751575 0.00000299 up 5.600e-06
562/3 -3.425940 0.071180 555.004632 32.209857 -561.416637 0.00000230 up 6.440e-06
562/4 -3.426518 0.072589 565.997245 32.823587 301.693519 0.00000083 up 1.410e-05
625/1 -3.407797 0.079216 617.667864 33.436517 -168.334813 0.00000242 up 1.560e-05
625/2 -3.415054 0.078872 614.985053 33.139721 -471.737985 0.00000116 up 1.060e-05
625/3 -3.415448 0.080246 625.697020 32.965918 293.071685 0.00000169 up 5.100e-06
625/4 -3.411517 0.080901 630.808870 32.247107 464.086748 0.00000250 up 1.250e-05
750/1 -3.382554 0.094822 739.351714 34.081665 605.297914 0.00000314 up 1.490e-05
750/2 -3.385679 0.095071 741.294629 34.041664 1303.561312 0.00000169 up 1.640e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
500 | 1 | 3 | 4
562 | 0 | 4 | 4
625 | 0 | 4 | 4
750 | 0 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 437.60 K
Uncertainty = 28.53 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 76
Total wall time = 6:20:26
Total seconds = 22826
Total GPU hours = 6.34
====================================
K16Li16Cl32 1.00000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 K Li Cl 16 16 32 direct 0.2500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.2500000000000000 0.7500000000000000 K 0.5000000000000000 0.7500000000000000 0.2500000000000000 K 0.0000000000000000 0.2500000000000000 0.2500000000000000 K 0.2500000000000000 0.2500000000000000 0.0000000000000000 K 0.7500000000000000 0.7500000000000000 0.5000000000000000 K 0.2500000000000000 0.7500000000000000 0.5000000000000000 K 0.2500000000000000 0.0000000000000000 0.7500000000000000 K 0.7500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.5000000000000000 0.0000000000000000 K 0.5000000000000000 0.0000000000000000 0.0000000000000000 K 0.0000000000000000 0.7500000000000000 0.7500000000000000 K 0.0000000000000000 0.0000000000000000 0.0000000000000000 K 0.0000000000000000 0.5000000000000000 0.0000000000000000 K 0.7500000000000000 0.2500000000000000 0.5000000000000000 K 0.7500000000000000 0.5000000000000000 0.7500000000000000 K 0.2500000000000000 0.5000000000000000 0.7500000000000000 Li 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li 0.5000000000000000 0.7500000000000000 0.7500000000000000 Li 0.5000000000000000 0.2500000000000000 0.2500000000000000 Li 0.0000000000000000 0.7500000000000000 0.2500000000000000 Li 0.7500000000000000 0.7500000000000000 0.0000000000000000 Li 0.2500000000000000 0.7500000000000000 0.0000000000000000 Li 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li 0.7500000000000000 0.2500000000000000 0.0000000000000000 Li 0.0000000000000000 0.5000000000000000 0.5000000000000000 Li 0.2500000000000000 0.2500000000000000 0.5000000000000000 Li 0.7500000000000000 0.0000000000000000 0.7500000000000000 Li 0.5000000000000000 0.5000000000000000 0.5000000000000000 Li 0.0000000000000000 0.0000000000000000 0.5000000000000000 Li 0.0000000000000000 0.2500000000000000 0.7500000000000000 Li 0.2500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.7500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.7500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.7500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.7500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.2500000000000000 0.2500000000000000 Cl 0.2500000000000000 0.2500000000000000 0.7500000000000000 Cl 0.2500000000000000 0.7500000000000000 0.2500000000000000 Cl 0.2500000000000000 0.7500000000000000 0.7500000000000000 Cl 0.7500000000000000 0.2500000000000000 0.2500000000000000 Cl 0.7500000000000000 0.2500000000000000 0.7500000000000000 Cl 0.7500000000000000 0.7500000000000000 0.2500000000000000 Cl 0.7500000000000000 0.7500000000000000 0.7500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.7500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.7500000000000000 Cl 0.0000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.0000000000000000 0.7500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.7500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.7500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.7500000000000000 0.5000000000000000 Cl
No output files have been received yet.