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:
4.5723989999999999 -4.5723989999999999 9.1447979999999998
9.1447979999999998 -4.5723989999999999 -4.5723989999999999
4.5723989999999999 9.1447979999999998 4.5723989999999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.200 11.200 11.200 99.594 80.406 80.406
In UNIT-cell, number of atoms: 2 3 total: 5
Inverse Matrix is:
1.5621683809433830E-002 7.8108419047169142E-002 4.6865051428301489E-002
-4.6865051428301489E-002 -1.5621683809433830E-002 7.8108419047169142E-002
7.8108419047169142E-002 -4.6865051428301489E-002 1.5621683809433830E-002
In SUPER-cell, number of atoms: 28 42 total: 70
POSCAR_STRCT atoms = 70
Accepted radius = 11 with 70 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [28, 42]
solid atom IDs: 1:70
liquid atom IDs: 71:140
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 = -32106.469600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -25229.538000
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -16328.056057
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -11032.119210
New scale = 0.98
==============================
Iteration 5
Current scale = 0.98
Pressure = -1323.724126
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.98
==============================
Iteration 1
Current scale = 0.98
Pressure = 11844.816890
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = -7263.740590
Step reduced to 0.005
New scale = 0.985
==============================
Iteration 3
Current scale = 0.985
Pressure = 6047.801746
Step reduced to 0.0025
New scale = 0.9874999999999999
==============================
Iteration 4
Current scale = 0.9874999999999999
Pressure = -2498.355670
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9874999999999999
==============================
Iteration 1
Current scale = 0.9874999999999999
Pressure = 20016.711110
New scale = 0.9974999999999999
==============================
Iteration 2
Current scale = 0.9974999999999999
Pressure = 1711.571854
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 24248.626500
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = 16438.689120
New scale = 1.0174999999999998
==============================
Iteration 3
Current scale = 1.0174999999999998
Pressure = 7139.521040
New scale = 1.0274999999999999
==============================
Iteration 4
Current scale = 1.0274999999999999
Pressure = -4939.724730
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7258.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7242.4466195145196
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -25556.079380
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -24637.503900
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -12152.649090
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -13436.648490
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -5751.556375
New scale = 1.0025000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6975.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6966.9261885203714
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -11313.377510
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -12072.983340
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -12892.559700
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -4698.887519
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6987.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6986.8231341705505
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0025000000000004
==============================
Iteration 1
Current scale = 1.0025000000000004
Pressure = -1027.324651
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0025000000000004
==============================
Iteration 1
Current scale = 1.0025000000000004
Pressure = -4087.763809
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0025000000000004
==============================
Iteration 1
Current scale = 1.0025000000000004
Pressure = -7746.549180
Step reduced to 0.005
New scale = 0.9975000000000004
==============================
Iteration 2
Current scale = 0.9975000000000004
Pressure = 5976.236200
Step reduced to 0.0025
New scale = 1.0000000000000004
==============================
Iteration 3
Current scale = 1.0000000000000004
Pressure = -1232.707849
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -579.710389
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -4577.531590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -657.402970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1879.13 K
Uncertainty = 5968.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1879.1342239999999 5974.1479760362836
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -2295.934240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -6415.025380
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -6360.706190
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -1473.242820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -2032.983989
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1947.66 K
Uncertainty = 6351.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1947.6571839999999 6340.8697566734354
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 3995.065240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1947.03 K
Uncertainty = 7348.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1947.0281138000003 7333.4672235588096
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 5841.176930
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -12854.679390
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 1588.444634
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 1776.391637
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -728.318190
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2019.46 K
Uncertainty = 275.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2020.1264131400912 275.95066530600866
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 2020.1264131400912 275.95066530600866
possibilities:
current fit
1 2019.3246504204335 275.47412886227357
possibilities:
500.00000000000000 2 0 2
1 2012.6772478482851 258.95812739586904
1000.0000000000000 2 0 2
1 1992.6307841124744 200.55603859435001
1000.0000000000000 2 0 2
1 1990.9272063174296 195.83177574273822
1500.0000000000000 2 0 2
1 1977.8470990522603 151.35189213226826
1500.0000000000000 2 0 2
1 1978.3714974489444 153.03588601898576
1750.0000000000000 8 0 8
1 1969.3170837979951 81.969282304493916
1750.0000000000000 6 2 8
1 1902.4033875000002 7413.9887287188621
1875.0000000000000 4 4 8
1 2047.7640497145378 384.67836364473544
1875.0000000000000 6 2 8
1 2009.6328654851000 120.59320761603223
2000.0000000000000 4 4 8
1 2070.7054406374114 361.31502838300281
2000.0000000000000 2 6 8
1 1900.8064143754825 62.687438722283659
2200.0000000000000 0 8 8
1 1929.0272559581936 62.670680136443430
750.00000000000000 4 0 4
1 1984.9855138412747 180.36430500243083
1250.0000000000000 4 0 4
1 1964.6663473641231 114.86008308220822
1625.0000000000000 4 0 4
1 1962.0043287046701 86.092411387128848
1812.5000000000000 3 1 4
1 2029.6678678505582 278.43013569356793
1937.5000000000000 2 2 4
1 1997.0313985913353 213.79347524806354
2100.0000000000000 1 3 4
1 1951.9648475474587 104.80205482196462
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = -4289.232030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1978.29 K
Uncertainty = 152.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1978.0202644961792 150.66685312840528
500 1 0 1
1000 1 0 1
1500 2 0 2
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 1978.0202644961792 150.66685312840528
possibilities:
current fit
1 1978.4246984703752 152.65429605461881
possibilities:
500.00000000000000 2 0 2
1 1978.0359564899725 151.28737288509751
1000.0000000000000 2 0 2
1 1973.4606689835248 138.18611624852770
1000.0000000000000 2 0 2
1 1973.2886114664134 138.54284279588524
1500.0000000000000 4 0 4
1 1964.1995290342256 103.11710886730671
1500.0000000000000 4 0 4
1 1963.6107175126194 103.38602281632411
1750.0000000000000 8 0 8
1 1968.1085556538576 78.559445806686540
1750.0000000000000 6 2 8
1 1903.3226563475000 6939.9900968373577
1875.0000000000000 4 4 8
1 1965.5151850463546 164.35614260099348
1875.0000000000000 6 2 8
1 2002.6413214756572 103.58630222573561
2000.0000000000000 4 4 8
1 1997.9602867232406 161.91773708003353
2000.0000000000000 2 6 8
1 1903.0078519515159 57.949817468556745
2200.0000000000000 0 8 8
1 1930.4803037592164 60.521581778698142
750.00000000000000 4 0 4
1 1972.4135248881228 135.77666723547466
1250.0000000000000 4 0 4
1 1962.4898223343891 104.12221446965684
1625.0000000000000 4 0 4
1 1961.0533814715207 82.503398033075726
1812.5000000000000 3 1 4
1 1986.4046840466983 162.27171550277131
1937.5000000000000 2 2 4
1 1968.9554272530561 126.18823692755510
2100.0000000000000 1 3 4
1 1953.7433548715480 88.283707205523427
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = -512.010070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = -3877.087617
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1963.63 K
Uncertainty = 103.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1963.0876495508999 101.94131657253763
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 1963.0876495508999 101.94131657253763
possibilities:
current fit
1 1963.0811354410291 102.51891741547510
possibilities:
500.00000000000000 2 0 2
1 1963.8655114607479 103.71514829291114
1000.0000000000000 2 0 2
1 1963.2700904696896 101.46781650299775
1000.0000000000000 2 0 2
1 1963.1154672349753 101.59339577506096
1500.0000000000000 8 0 8
1 1957.4528069053549 82.653235923826614
1500.0000000000000 8 0 8
1 1958.1151416498626 82.804836910773147
1750.0000000000000 8 0 8
1 1966.5401857520833 74.403925592559077
1750.0000000000000 6 2 8
1 1893.5897486157505 502.56693402912157
1875.0000000000000 4 4 8
1 1944.7054629756137 98.006265756159593
1875.0000000000000 6 2 8
1 1995.9272020706383 87.144935016384096
2000.0000000000000 4 4 8
1 1978.4052139609205 98.695224425350560
2000.0000000000000 2 6 8
1 1905.8745159420446 53.471012867685211
2200.0000000000000 0 8 8
1 1932.1812437315366 58.036162434254749
750.00000000000000 4 0 4
1 1963.5764108175570 102.77006783744159
1250.0000000000000 4 0 4
1 1959.5020572699725 92.161214474145510
1625.0000000000000 4 0 4
1 1958.7361663405791 77.185617675656829
1812.5000000000000 3 1 4
1 1966.0044678875486 109.07968019494838
1937.5000000000000 2 2 4
1 1958.1630823284338 87.994659102512912
2100.0000000000000 1 3 4
1 1955.5816114674969 75.835345907525507
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -1991.307233
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 137.298128
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -2063.409677
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 360.226229
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 3 | 5 | 8
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1934.75 K
Uncertainty = 66.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1934.9527197763250 66.280451593851495
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 2 2 4
2000 3 5 8
2200 0 4 4
current fit
1 1934.9527197763250 66.280451593851495
possibilities:
current fit
1 1935.2267650720739 66.522307077824848
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 -8.177293 0.130202 1014.531742 17.919888 5420.516032 -0.00000313 down 2.970e-06 P1 (1)
1500/1 -8.080836 0.192033 1496.316125 18.263729 6879.971351 -0.00000395 down 3.790e-07 P1 (1)
1500/2 -8.077610 0.192435 1499.449970 18.271186 6300.280293 -0.00000400 down 2.990e-06 P1 (1)
1500/3 -8.085863 0.194779 1517.713575 18.222939 3925.968155 -0.00000279 down 5.680e-07 P1 (1)
1500/4 -8.082193 0.192099 1496.835835 18.124266 9199.569660 -0.00000365 down 1.230e-07 P1 (1)
1750/1 -8.032517 0.222848 1736.430375 18.520581 8911.087560 -0.00000127 down 1.790e-06 P1 (1)
1750/2 -8.030137 0.228592 1781.187285 18.631486 2878.680525 -0.00000369 down 1.530e-06 P1 (1)
1750/3 -8.033554 0.225733 1758.908265 18.548473 5591.684654 -0.00000493 down 1.530e-06 P1 (1)
1750/4 -8.033024 0.226781 1767.075175 18.656095 4665.100983 -0.00000342 down 6.110e-07 P1 (1)
1875/1 -7.999663 0.238724 1860.134825 18.819716 5476.838655 -0.00000399 down 4.740e-06 P1 (1)
1875/2 -8.003780 0.245045 1909.385590 18.701108 7706.260494 -0.00000236 down 1.380e-06 P1 (1)
1875/3 -7.982971 0.236420 1842.180695 19.218896 -5550.708094 -0.00000745 down 7.290e-06 P1 (1)
1875/4 -7.995459 0.241235 1879.704835 19.022895 -1298.630763 -0.00000450 down 2.940e-06 P1 (1)
2000/1 -7.932691 0.258952 2017.752830 20.062230 -5808.323484 -0.00000204 down 1.660e-05 P1 (1)
2000/2 -7.909875 0.258484 2014.103580 20.629502 -2763.702482 -0.00000611 down 3.070e-05 P1 (1)
2000/3 -7.955594 0.258630 2015.246680 19.520310 -4427.945111 -0.00000509 down 1.220e-06 P1 (1)
2000/4 -7.981135 0.256605 1999.461885 18.878688 2649.595298 -0.00000614 down 8.530e-07 P1 (1)
2000/5 -7.911525 0.255277 1989.115470 19.894738 2579.437892 0.00000094 up 1.790e-05 P1 (1)
2000/6 -7.965202 0.254104 1979.974935 19.451166 -6319.735532 -0.00000703 down 1.410e-06 P1 (1)
2000/7 -7.914476 0.257554 2006.863010 20.548426 -2706.754832 -0.00000188 down 2.310e-05 P1 (1)
2000/8 -7.932248 0.263735 2055.018120 19.970567 2421.418513 -0.00000316 down 1.600e-05 P1 (1)
2200/1 -7.888141 0.282433 2200.717190 20.612966 -2747.767125 -0.00000102 down 2.520e-05 P1 (1)
2200/2 -7.877976 0.284600 2217.603005 20.646305 -723.172087 0.00000070 up 1.040e-05 P1 (1)
2200/3 -7.893372 0.281453 2193.081115 20.276461 1970.093160 -0.00000173 down 1.020e-05 P1 (1)
2200/4 -7.915816 0.283308 2207.534720 19.743106 -3923.366937 -0.00000421 down 3.110e-06 P1 (1)
500/1 -8.278044 0.063084 491.548807 18.145217 -10740.758125 -0.00000827 down 1.150e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 3 | 5 | 8
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1935.11 K
Uncertainty = 66.01 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 76
Total wall time = 14:11:56
Total seconds = 51116
Total GPU hours = 14.20
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1935.1139156286988
STD_LMP = 66.01457228706133
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.97188571
PBE_energy_eV_per_atom = -7.95855523
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.92609100
PBE_energy_eV_per_atom = -7.91582116
DH_LMP_raw_PBE = 0.04579471 eV/atom
DH_LMP_PBE = 0.04579471 eV/atom
DH_PBE = 0.04273407 eV/atom
Cp_solid_PBE = 2.02299807e-04 eV/atom/K
Cp_liquid_PBE = 3.02655781e-04 eV/atom/K
Cp_avg_PBE = 2.52477794e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.04273407 eV/atom
MT_PBE = 1805.78254062 K
La2 O3 1.0 4.5723989999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5723989999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5723989999999999 La O 2 3 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 La 0.5000000000000000 0.5000000000000000 0.5000000000000000 La 0.0000000000000000 0.5000000000000000 0.5000000000000000 O 0.5000000000000000 0.5000000000000000 0.0000000000000000 O 0.5000000000000000 0.0000000000000000 0.5000000000000000 O
No output files have been received yet.