Melting Temperature Fit
Download MPFit Figure
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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: 8 24 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: 8 24 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [8, 24, 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 = 6081.259140
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4901.211606
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 19089.154400
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 14731.891460
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 11552.958230
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = 9481.375140
New scale = 1.05
==============================
Iteration 5
Current scale = 1.05
Pressure = 7690.478720
New scale = 1.06
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 14001.663590
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 12064.846310
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 8278.500620
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 8534.305220
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 5771.850720
New scale = 1.11
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 9898.312640
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 5823.845780
New scale = 1.1300000000000001
==============================
Iteration 3
Current scale = 1.1300000000000001
Pressure = 5741.140039
New scale = 1.1400000000000001
==============================
Iteration 4
Current scale = 1.1400000000000001
Pressure = 4901.006790
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 2282.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2282.6359860816983
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1703.691165
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 2089.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2088.3558564367681
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1456.860359
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 1738.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1743.5123267571282
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1150.049881
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 106.311700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1372.504679
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2154.010051
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2818.593024
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4018.582206
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 395.37 K
Uncertainty = 56.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.11865233005256 56.112291991763428
250 1 0 1
375 3 1 4
500 0 4 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: 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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1300.790304
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1969.296533
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -335.686253
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
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 399.62 K
Uncertainty = 38.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.83629515971364 38.544122006861379
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 399.83629515971364 38.544122006861379
possibilities:
current fit
0 399.83629515971364 38.544122006861379
possibilities:
=== 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 437.50000000000000 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
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1767.691885
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 824.619884
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2368.578675
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3772.399617
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 872.437849
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2344.711619
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 1457.660194
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -212.198078
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 459.82 K
Uncertainty = 52.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 460.02377617571977 52.751809909658462
250 4 0 4
375 7 1 8
437 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 460.02377617571977 52.751809909658462
possibilities:
current fit
1 459.98508785181895 52.573024184266281
possibilities:
250.00000000000000 8 0 8
1 457.61438628746083 47.170998667152752
375.00000000000000 14 2 16
1 462.24266114401905 52.807104852338995
375.00000000000000 14 2 16
1 462.28619889849909 52.429281999766353
437.00000000000000 6 2 8
1 475.51614681411201 61.282897939842137
437.00000000000000 3 5 8
1 422.98704038460426 21.889891694005705
500.00000000000000 0 8 8
1 434.94070216176755 20.815019885414916
500.00000000000000 3 5 8
1 609.99271008704488 292.87495457243136
1000.0000000000000 0 2 2
1 455.04833754553914 42.606532877639900
1000.0000000000000 0 2 2
1 455.25857470870307 42.889882893356962
1500.0000000000000 0 2 2
1 456.25877868599753 44.807191868717972
1500.0000000000000 0 2 2
1 456.28477247327959 44.783925023314104
2000.0000000000000 0 2 2
1 456.91071786683204 45.878522280150470
312.50000000000000 3 1 4
1 556.85230996661937 260.58890631611638
406.00000000000000 3 1 4
1 461.57719275421420 51.830776523369188
468.50000000000000 1 3 4
1 443.99200264979174 28.477805711228559
750.00000000000000 0 4 4
1 446.53052935769762 29.216050409301740
1250.0000000000000 0 4 4
1 450.97897909239009 35.045643410909399
1750.0000000000000 0 4 4
1 452.37863986662211 37.139931139667759
=== 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 437.00000000000000 K
next job: 4 MD duplicate(s) at 437.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 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
437, 437, 4
Adaptive temp step = 100
437
437, 437, 4
Adaptive temp step = 100
437
500, 500, 4
Adaptive temp step = 100
500
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4583.095600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 455.30 K
Uncertainty = 43.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 455.17391071672290 42.921925567292284
250 4 0 4
375 7 1 8
437 3 1 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 455.17391071672290 42.921925567292284
possibilities:
current fit
1 454.91988221144999 42.748760576176984
possibilities:
250.00000000000000 8 0 8
1 454.43726267633764 40.752504998823746
375.00000000000000 14 2 16
1 457.50568369977168 43.663811419030502
375.00000000000000 14 2 16
1 457.52481212471446 43.622571668894430
437.00000000000000 6 2 8
1 468.29396462274769 46.591037447654905
437.00000000000000 3 5 8
1 422.66457516453863 21.233050559075210
500.00000000000000 0 8 8
1 434.83305894288031 20.608263112978349
500.00000000000000 3 5 8
1 551.50098259570041 207.30816723242674
1000.0000000000000 0 4 4
1 450.81360847647034 35.025503221881770
1000.0000000000000 0 4 4
1 450.75995254732186 34.839377770682681
1500.0000000000000 0 2 2
1 453.46366451540371 39.410089799920797
1500.0000000000000 0 2 2
1 453.27495888547895 39.164958435792528
2000.0000000000000 0 2 2
1 453.75419808320970 39.847408542532321
312.50000000000000 3 1 4
1 508.17887198280096 187.41547208875707
406.00000000000000 3 1 4
1 456.60013427852221 42.195488057483644
468.50000000000000 1 3 4
1 443.08949058922173 26.797679249055811
750.00000000000000 0 4 4
1 446.13026388567971 28.530202660966243
1250.0000000000000 0 4 4
1 449.71265761525848 33.285025578966831
1750.0000000000000 0 4 4
1 450.89525321193742 34.898333790666165
=== 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 437.00000000000000 K
next job: 4 MD duplicate(s) at 437.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 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
437, 437, 4
Adaptive temp step = 100
437
437, 437, 4
Adaptive temp step = 100
437
500, 500, 4
Adaptive temp step = 100
500
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3292.849489
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2006.054375
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3261.906970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4308.242290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 3 | 1 | 4
500 | 0 | 8 | 8
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 434.79 K
Uncertainty = 20.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 434.74357498567701 20.653334515755787
250 4 0 4
375 7 1 8
437 3 1 4
500 0 8 8
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 434.74357498567701 20.653334515755787
possibilities:
current fit
1 434.72964367842900 20.596651484439153
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 -3.406259 0.129272 1007.964973 31.137353 2091.439737 0.00000320 up 1.010e-04
1000/2 -3.414088 0.127287 992.492326 31.108031 1725.807120 0.00000203 up 5.770e-05
1500/1 -3.323468 0.191449 1492.777715 34.553630 3221.527821 0.00000158 up 1.230e-04
2000/1 -3.252205 0.256554 2000.415845 37.063513 4296.416259 -0.00000016 down 2.740e-04
250/1 -3.549890 0.032685 254.851671 25.793744 -480.275531 -0.00000112 down 3.930e-07
250/2 -3.551322 0.032005 249.547789 26.592761 -840.394150 -0.00000170 down 3.240e-07
250/3 -3.549879 0.031989 249.427625 26.816082 -1586.835713 -0.00000024 down 1.720e-06
250/4 -3.550827 0.032043 249.845562 27.804004 -2478.961025 -0.00000042 down 1.210e-07
375/1 -3.535827 0.047839 373.011386 27.531916 -182.947844 -0.00000103 down 2.250e-06
375/2 -3.531586 0.048265 376.337571 27.331411 110.559092 -0.00000062 down 6.720e-06
375/3 -3.532080 0.048256 376.265818 27.392195 -215.646114 -0.00000073 down 1.680e-06
375/4 -3.530471 0.048168 375.575311 27.360687 -1421.480549 0.00000067 up 5.860e-07
375/5 -3.534512 0.047713 372.030320 27.613560 -1592.385963 -0.00000047 down 5.310e-07
375/6 -3.522882 0.047045 366.821850 27.291743 -418.947866 0.00000102 up 2.970e-06
375/7 -3.533086 0.047736 372.206013 27.439731 -1366.936769 -0.00000040 down 2.540e-06
375/8 -3.533899 0.048627 379.154229 26.555108 -794.171962 -0.00000140 down 9.160e-07
437/1 -3.519355 0.055261 430.885535 27.351255 -713.809753 0.00000206 up 1.450e-07
437/2 -3.522873 0.056647 441.691999 26.911643 1064.085144 -0.00000162 down 2.840e-06
437/3 -3.522153 0.055768 434.839897 27.448533 -1006.859187 -0.00000007 down 8.920e-07
437/4 -3.526644 0.055817 435.217467 27.775847 -1859.683262 0.00000022 up 5.150e-06
500/1 -3.511715 0.064598 503.688465 27.970554 -1506.650641 -0.00000028 down 3.550e-06
500/2 -3.510814 0.064738 504.780350 27.859301 1157.094180 -0.00000047 down 9.410e-06
500/3 -3.512329 0.064545 503.276976 27.512233 216.023885 0.00000007 up 3.980e-06
500/4 -3.505731 0.063458 494.799879 28.129458 -1619.894596 0.00000179 up 3.370e-06
500/5 -3.510079 0.062993 491.172078 27.975463 372.781879 -0.00000005 down 1.080e-05
500/6 -3.510056 0.063516 495.251754 28.104045 -198.586303 0.00000070 up 3.880e-06
500/7 -3.509001 0.064142 500.134955 28.074780 -911.310618 0.00000054 up 6.230e-06
500/8 -3.510595 0.062765 489.395511 28.538682 -769.619198 0.00000066 up 5.100e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 3 | 1 | 4
500 | 0 | 8 | 8
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 434.76 K
Uncertainty = 20.70 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 68
Total wall time = 6:44:53
Total seconds = 24293
Total GPU hours = 6.75
====================================
K8 Li24 Cl32 1.0 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 K Li Cl 8 24 32 direct 0.0000000000000000 0.2500000000000000 0.7500000000000000 K 0.7500000000000000 0.2500000000000000 0.5000000000000000 K 0.2500000000000000 0.7500000000000000 0.5000000000000000 K 0.7500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.5000000000000000 0.0000000000000000 K 0.2500000000000000 0.2500000000000000 0.0000000000000000 K 0.0000000000000000 0.0000000000000000 0.0000000000000000 K 0.5000000000000000 0.0000000000000000 0.5000000000000000 K 0.2500000000000000 0.5000000000000000 0.7500000000000000 Li 0.7500000000000000 0.2500000000000000 0.0000000000000000 Li 0.5000000000000000 0.2500000000000000 0.7500000000000000 Li 0.5000000000000000 0.7500000000000000 0.2500000000000000 Li 0.7500000000000000 0.5000000000000000 0.7500000000000000 Li 0.7500000000000000 0.7500000000000000 0.5000000000000000 Li 0.2500000000000000 0.5000000000000000 0.2500000000000000 Li 0.2500000000000000 0.2500000000000000 0.5000000000000000 Li 0.5000000000000000 0.5000000000000000 0.5000000000000000 Li 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li 0.5000000000000000 0.2500000000000000 0.2500000000000000 Li 0.2500000000000000 0.0000000000000000 0.7500000000000000 Li 0.2500000000000000 0.7500000000000000 0.0000000000000000 Li 0.7500000000000000 0.7500000000000000 0.0000000000000000 Li 0.0000000000000000 0.0000000000000000 0.5000000000000000 Li 0.0000000000000000 0.5000000000000000 0.5000000000000000 Li 0.0000000000000000 0.7500000000000000 0.2500000000000000 Li 0.0000000000000000 0.2500000000000000 0.2500000000000000 Li 0.5000000000000000 0.7500000000000000 0.7500000000000000 Li 0.0000000000000000 0.7500000000000000 0.7500000000000000 Li 0.5000000000000000 0.0000000000000000 0.0000000000000000 Li 0.0000000000000000 0.5000000000000000 0.0000000000000000 Li 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li 0.7500000000000000 0.0000000000000000 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.