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)
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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: 3 2 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: 42 28 total: 70
POSCAR_STRCT atoms = 70
Accepted radius = 11 with 70 atoms
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/projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps
['O', 'La']
elements: ['O', 'La']
counts: [42, 28]
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 = -38932.881200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -30036.931500
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -21385.829170
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -13785.232300
New scale = 0.98
==============================
Iteration 5
Current scale = 0.98
Pressure = -3719.823300
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 = 13694.092121
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = -5267.590620
Step reduced to 0.005
New scale = 0.985
==============================
Iteration 3
Current scale = 0.985
Pressure = 2873.312688
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 15882.098710
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 1508.329860
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 26830.129200
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = 13603.254760
New scale = 1.015
==============================
Iteration 3
Current scale = 1.015
Pressure = 3480.241580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/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 = 7246.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7253.7744483235392
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -6775.922860
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2407.962040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7275.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7281.1452209917934
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -9866.659410
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 2
Current scale = 1.0050000000000001
Pressure = -7379.284730
New scale = 1.0000000000000002
==============================
Iteration 3
Current scale = 1.0000000000000002
Pressure = 3731.246067
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/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
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7021.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7014.0169665626463
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0000000000000002
==============================
Iteration 1
Current scale = 1.0000000000000002
Pressure = 346.406163
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0000000000000002
==============================
Iteration 1
Current scale = 1.0000000000000002
Pressure = 2402.802544
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0000000000000002
==============================
Iteration 1
Current scale = 1.0000000000000002
Pressure = 9640.322190
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = -8804.239408
Step reduced to 0.005
New scale = 1.0050000000000003
==============================
Iteration 3
Current scale = 1.0050000000000003
Pressure = -9005.718441
New scale = 1.0000000000000004
==============================
Iteration 4
Current scale = 1.0000000000000004
Pressure = 10767.774130
Step reduced to 0.0025
New scale = 1.0025000000000004
==============================
Iteration 5
Current scale = 1.0025000000000004
Pressure = 3369.180420
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1973.865357
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1253.540610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -2213.054491
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1740.91 K
Uncertainty = 6699.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1740.9148500000001 6709.0484879976011
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -9580.037240
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 7487.158605
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 3
Current scale = 0.9924999999999999
Pressure = 11238.904470
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 3766.664680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 0.9949999999999999
==============================
Iteration 1
Current scale = 0.9949999999999999
Pressure = 510.918842
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 0.9949999999999999
==============================
Iteration 1
Current scale = 0.9949999999999999
Pressure = -2407.653231
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -7228.140076
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7377.680942
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = -7924.479330
Step reduced to 0.00125
New scale = 1.01125
==============================
Iteration 4
Current scale = 1.01125
Pressure = 3133.485733
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1794.11 K
Uncertainty = 6436.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1794.1115599999998 6452.7520274920098
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 1458.652990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 957.881467
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = -4204.169330
Converged!
Now running full trajectory...
Completed!
==============================
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 2321.935974
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -6707.695432
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11850.362370
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = 281.162570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 535.068264
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1898.09 K
Uncertainty = 6422.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1898.0855725000001 6421.4132933625151
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 7565.786240
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = 2469.206190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1864.25 K
Uncertainty = 7416.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1864.2460044999998 7408.4072245862017
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -3693.262896
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -1553.893180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -1709.933057
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1888.78 K
Uncertainty = 7451.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1888.7774726000002 7452.8626477126181
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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: 1 MD duplicate(s) at 2400.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 1724.406364
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1895.44 K
Uncertainty = 8433.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1895.4421860000000 8446.8561853982210
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
2400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 9932.991410
New scale = 1.0325
==============================
Iteration 2
Current scale = 1.0325
Pressure = 540.070840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -4944.622740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -6437.387160
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 5945.124450
Step reduced to 0.0025
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 794.058290
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1926.25 K
Uncertainty = 227.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1925.7433832899201 228.23404831974963
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
2400 0 4 4
current fit
1 1925.7433832899201 228.23404831974963
possibilities:
current fit
1 1927.5208640712547 228.21643803942248
possibilities:
500.00000000000000 2 0 2
1 1923.9375093602064 220.20218170014434
1000.0000000000000 2 0 2
1 1914.5222606712496 188.90545342120794
1000.0000000000000 2 0 2
1 1914.7606274238640 189.77039950263901
1500.0000000000000 8 0 8
1 1912.6194977719140 125.61342686644831
1500.0000000000000 7 1 8
1 1962.0685517673719 335.51738400531116
1625.0000000000000 6 2 8
1 1929.1608877619287 216.17527064002149
1625.0000000000000 6 2 8
1 1928.2326016037043 214.09176325252375
1750.0000000000000 4 4 8
1 1913.7817047995138 244.04420325749416
1750.0000000000000 5 3 8
1 1945.1480786898667 208.14111127543268
1875.0000000000000 4 4 8
1 1918.4205700427303 204.67644974732204
1875.0000000000000 4 4 8
1 1917.6448380230274 202.66760942380935
2000.0000000000000 4 4 8
1 1957.2224433608303 257.63214871559080
2000.0000000000000 3 5 8
1 1865.7599579558125 132.61069362115899
2200.0000000000000 2 6 8
1 1888.7443582690066 143.50555836092241
2200.0000000000000 2 6 8
1 1888.2513820206150 143.24829698028401
2400.0000000000000 0 8 8
1 1856.3218501534313 101.50116139224231
750.00000000000000 4 0 4
1 1909.7526788421449 175.90673423519488
1250.0000000000000 4 0 4
1 1901.8930158028745 135.17958064741416
1562.5000000000000 3 1 4
1 1936.6367411020797 252.61231891864492
1687.5000000000000 2 2 4
1 1947.5095836647195 355.78765178914381
1812.5000000000000 2 2 4
1 1910.4473397824968 207.80335946929884
1937.5000000000000 2 2 4
1 1933.9803613317581 219.38827591933452
2100.0000000000000 1 3 4
1 1878.3427792340872 135.27607407331283
2300.0000000000000 0 4 4
1 1851.3405144616968 99.278870491191498
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 4638.423504
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1914.23 K
Uncertainty = 189.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1915.0030136295929 189.70704359730212
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
2400 0 4 4
current fit
1 1915.0030136295929 189.70704359730212
possibilities:
current fit
1 1913.4184924689337 188.99111368337816
possibilities:
500.00000000000000 2 0 2
1 1912.6990281752367 186.92567853256239
1000.0000000000000 4 0 4
1 1905.9126263274595 160.26257454985068
1000.0000000000000 4 0 4
1 1904.2364828886280 159.23562991776311
1500.0000000000000 8 0 8
1 1911.7486860355773 122.82943905440139
1500.0000000000000 7 1 8
1 1929.8615456689827 248.60058823731438
1625.0000000000000 6 2 8
1 1918.1203734920355 186.03421913489657
1625.0000000000000 6 2 8
1 1917.3176388507873 184.86879560648677
1750.0000000000000 4 4 8
1 1896.2335867347535 191.12257237968274
1750.0000000000000 5 3 8
1 1934.9471439388699 181.18469503802956
1875.0000000000000 4 4 8
1 1907.9544344731864 170.42157828887744
1875.0000000000000 4 4 8
1 1908.6865867636302 172.25827364456191
2000.0000000000000 4 4 8
1 1936.7667427861747 198.49546332194453
2000.0000000000000 3 5 8
1 1866.7266338816924 125.04128579885553
2200.0000000000000 2 6 8
1 1889.0770000140012 135.51508966738183
2200.0000000000000 2 6 8
1 1888.4383289734999 135.30730091095484
2400.0000000000000 0 8 8
1 1857.5410209688525 99.782933706702167
750.00000000000000 4 0 4
1 1905.1236948863179 163.69160319005275
1250.0000000000000 4 0 4
1 1900.9579360194739 131.98980896337591
1562.5000000000000 3 1 4
1 1919.5692231409103 207.73924736953958
1687.5000000000000 2 2 4
1 1902.4653935801277 231.68111365231209
1812.5000000000000 2 2 4
1 1900.4046123391302 174.69555865298997
1937.5000000000000 2 2 4
1 1921.5358815971701 180.12315812317826
2100.0000000000000 1 3 4
1 1877.2752298261323 127.44519886770232
2300.0000000000000 0 4 4
1 1852.2366733949032 98.719091611102456
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2300.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2300, 2300, 4
Adaptive temp step = 100
2300
Start running job (temp, id) 2300 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2300.461845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -7321.806780
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -3573.398215
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 8932.362708
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -3526.494080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -10106.093801
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -3563.073030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2300 | 0 | 4 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1851.62 K
Uncertainty = 98.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1851.9152849591831 98.735742594229137
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
2300 0 4 4
2400 0 4 4
current fit
1 1851.9152849591831 98.735742594229137
possibilities:
current fit
1 1852.1872864819529 98.395777170798439
possibilities:
500.00000000000000 2 0 2
1 1851.5830842318676 98.457626286535415
1000.0000000000000 4 0 4
1 1853.2967582282988 96.660792565469791
1000.0000000000000 4 0 4
1 1853.5069352628834 96.830573775232764
1500.0000000000000 8 0 8
1 1870.8530011212540 84.336808674299533
1500.0000000000000 7 1 8
1 1834.2142241769591 102.77048126179200
1625.0000000000000 6 2 8
1 1850.7104108827525 93.337071749599204
1625.0000000000000 6 2 8
1 1850.5260063844785 92.783747774105890
1750.0000000000000 4 4 8
1 1833.5495431513345 94.062387421761301
1750.0000000000000 5 3 8
1 1869.5602797529348 88.403876210611131
1875.0000000000000 4 4 8
1 1855.3223363087423 91.728649104601573
1875.0000000000000 4 4 8
1 1855.2004807629946 91.558653985474479
2000.0000000000000 4 4 8
1 1872.3307309786640 98.122078084278115
2000.0000000000000 3 5 8
1 1839.4310934886348 89.858558984512612
2200.0000000000000 2 6 8
1 1856.0588102966888 97.205057051773096
2200.0000000000000 2 6 8
1 1855.9375422883331 97.448640244490079
2300.0000000000000 0 8 8
1 1836.0938375171791 84.410304382271377
2300.0000000000000 1 7 8
1 1859.1956494637384 101.96219906065029
2400.0000000000000 0 8 8
1 1840.4938959727558 85.383901055494462
750.00000000000000 4 0 4
1 1852.5603588028534 97.445893505963937
1250.0000000000000 4 0 4
1 1858.1546871989256 91.139662128402378
1562.5000000000000 3 1 4
1 1842.6995362462860 97.231028225189078
1687.5000000000000 2 2 4
1 1823.2359212498015 98.629553057664012
1812.5000000000000 2 2 4
1 1845.3317190517944 91.508666395016917
1937.5000000000000 2 2 4
1 1864.3413117067269 94.014498435292751
2100.0000000000000 1 3 4
1 1849.3431520194811 93.501876378658892
2250.0000000000000 0 4 4
1 1834.2976110424099 83.665424192925556
2350.0000000000000 0 4 4
1 1838.6025748377904 84.744878271927050
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2300.0000000000000 K
next job: 4 MD duplicate(s) at 2250.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
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
2200, 2200, 4
Adaptive temp step = 100
2200
2300, 2300, 4
Adaptive temp step = 100
2300
2250, 2250, 4
Adaptive temp step = 100
2250
Start running job (temp, id) 2250 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -5438.432963
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -1623.816200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2250 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -5621.218100
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 1097.618159
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2250 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -5528.190345
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 8477.337965
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 6274.025680
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -8979.983970
Step reduced to 0.00125
New scale = 1.0187500000000005
==============================
Iteration 5
Current scale = 1.0187500000000005
Pressure = 8991.654780
Step reduced to 0.000625
New scale = 1.0193750000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2250 1300 ...
Using scale from current temperature folder: 1.0193750000000006
==============================
Iteration 1
Current scale = 1.0193750000000006
Pressure = -8330.700172
Step reduced to 0.005
New scale = 1.0143750000000007
==============================
Iteration 2
Current scale = 1.0143750000000007
Pressure = 4980.083548
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2250 | 0 | 4 | 4
2300 | 0 | 4 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1833.86 K
Uncertainty = 84.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1834.0608273994633 84.025714461729876
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 2 2 4
2000 2 2 4
2200 1 3 4
2250 0 4 4
2300 0 4 4
2400 0 4 4
current fit
1 1834.0608273994633 84.025714461729876
possibilities:
current fit
1 1834.5634779612512 84.011677334780302
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 -8.173021 0.126754 987.664225 17.717052 5288.330166 -0.00000235 down 2.770e-06
1000/2 -8.168229 0.130015 1013.077966 18.106541 -1559.481217 -0.00000214 down 1.540e-06
1500/1 -8.080693 0.194021 1511.809670 18.227589 4560.895065 -0.00000329 down 2.090e-07
1500/2 -8.078530 0.189822 1479.092495 18.225064 7396.834871 -0.00000165 down 5.370e-07
1500/3 -8.079291 0.190911 1487.577130 18.280685 8446.637346 -0.00000084 down 1.780e-06
1500/4 -8.082710 0.194045 1511.997440 18.198629 7029.694921 -0.00000341 down 9.780e-07
1625/1 -8.054115 0.205689 1602.729565 18.391811 10083.758015 -0.00000146 down 1.250e-06
1625/2 -8.051556 0.210832 1642.801400 18.484754 3509.797245 -0.00000038 down 3.390e-06
1625/3 -8.055684 0.208682 1626.045390 18.436660 7064.423989 -0.00000427 down 1.080e-06
1625/4 -8.056044 0.209021 1628.689220 18.308988 10145.928495 -0.00000332 down 1.980e-06
1750/1 -8.030037 0.225417 1756.450445 18.615286 4350.818751 -0.00000407 down 4.510e-06
1750/2 -7.998502 0.224968 1752.951590 19.042661 4753.940642 -0.00000517 down 1.160e-07
1750/3 -7.983633 0.223767 1743.593445 19.543728 4402.209830 -0.00000119 down 3.430e-06
1750/4 -8.024092 0.228967 1784.110940 18.878381 -3641.360023 -0.00000565 down 3.540e-07
1875/1 -8.012086 0.242181 1887.076155 18.720987 2332.460603 -0.00000923 down 1.330e-06
1875/2 -7.997663 0.240386 1873.086710 18.845075 5950.772386 -0.00000339 down 6.930e-06
1875/3 -8.002024 0.242439 1889.081410 18.720906 5032.378739 -0.00000560 down 9.730e-07
1875/4 -8.005879 0.241411 1881.071880 18.867504 89.605100 -0.00000645 down 3.760e-06
2000/1 -7.915311 0.254640 1984.155370 20.476120 -4797.213490 0.00000138 up 2.270e-05
2000/2 -7.980277 0.259781 2024.210290 19.228372 -3643.696786 -0.00000926 down 1.350e-06
2000/3 -7.979163 0.259194 2019.639085 18.970402 4966.300857 -0.00000442 down 9.080e-07
2000/4 -7.963813 0.255200 1988.519475 19.178829 -964.456529 -0.00000290 down 5.330e-06
2200/1 -7.892452 0.278294 2168.463770 20.418093 1908.733026 -0.00000103 down 2.270e-05
2200/2 -7.882186 0.284548 2217.195450 20.386771 -2072.527870 -0.00000131 down 4.950e-06
2200/3 -7.916496 0.284873 2219.728600 19.769072 -6582.163115 -0.00000399 down 3.640e-07
2200/4 -7.888567 0.282739 2203.099895 20.764958 -931.626492 -0.00000445 down 2.520e-05
2250/1 -7.882808 0.289501 2255.791575 20.897730 -1128.665823 -0.00000248 down 1.690e-05
2250/2 -7.861098 0.288142 2245.202950 20.686409 948.929382 0.00000278 up 4.090e-05
2250/3 -7.868679 0.290471 2263.348565 20.821903 149.432230 -0.00000246 down 2.790e-05
2250/4 -7.872886 0.285462 2224.320370 20.587750 937.641653 -0.00000063 down 1.330e-05
2300/1 -7.852594 0.296028 2306.650110 20.719344 7091.605269 -0.00000087 down 4.780e-05
2300/2 -7.860533 0.292523 2279.340610 20.559638 3884.877868 0.00000087 up 2.360e-05
2300/3 -7.839340 0.294016 2290.971740 21.093732 2835.026787 -0.00000190 down 2.770e-05
2300/4 -7.840418 0.293720 2288.660770 20.952257 1691.432687 0.00000238 up 2.240e-05
2400/1 -7.855275 0.311119 2424.237805 20.715180 -14618.253565 -0.00000167 down 5.540e-06
2400/2 -7.827064 0.308192 2401.431895 21.189175 3065.857867 -0.00000074 down 3.930e-05
2400/3 -7.824971 0.306370 2387.229600 21.302025 -7356.065846 -0.00000030 down 1.840e-05
2400/4 -7.834003 0.305161 2377.809950 20.927471 1574.531315 -0.00000301 down 4.940e-05
500/1 -8.245610 0.063425 494.203353 17.807214 -8420.404515 -0.00000096 down 1.270e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2250 | 0 | 4 | 4
2300 | 0 | 4 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1834.09 K
Uncertainty = 84.16 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6127a334-16b2-4bfa-8b63-08efa486578b/O3La2/Dir_lammps/cost_table.out
Collected 116 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 39
Total log files (incl. subruns) = 116
Total wall time = 13:59:35
Total seconds = 50375
Total GPU hours = 13.99
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1834.0874165792306
STD_LMP = 84.1607162141906
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.04637057
PBE_energy_eV_per_atom = -8.03405577
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.02357643
PBE_energy_eV_per_atom = -8.01152476
DH_LMP_raw_PBE = 0.02279414 eV/atom
DH_LMP_PBE = 0.01482670 eV/atom
DH_PBE = 0.01456357 eV/atom
Cp_solid_PBE = 1.71708658e-04 eV/atom/K
Cp_liquid_PBE = 3.06337723e-04 eV/atom/K
Cp_avg_PBE = 2.39023190e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.02253101 eV/atom
MT_PBE = 1801.53731424 K
La2 O3 1.0 4.5723989999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5723989999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5723989999999999 O La 3 2 direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 O 0.5000000000000000 0.5000000000000000 0.0000000000000000 O 0.5000000000000000 0.0000000000000000 0.5000000000000000 O 0.0000000000000000 0.0000000000000000 0.0000000000000000 La 0.5000000000000000 0.5000000000000000 0.5000000000000000 La
No output files have been received yet.