Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 -13.405420303400000 0.0000000000000000
-6.1461700513000004 0.0000000000000000 7.9841929782000003
-8.0175500795999994 0.0000000000000000 -7.9841929782000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.405 10.076 11.315 97.292 90.000 90.000
In UNIT-cell, number of atoms: 4 12 36 total: 52
Inverse Matrix is:
-0.0000000000000000 -7.0602920049116891E-002 -7.0602920049116891E-002
-7.4596691291087022E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 7.0897891471982638E-002 -5.4349582221400641E-002
In SUPER-cell, number of atoms: 8 24 72 total: 104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 24, 72]
solid atom IDs: 1:104
liquid atom IDs: 105:208
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 = 10357.128700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6809.548859
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1567.448036
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 7625.899460
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -912.097554
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 15272.540400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -5638.981442
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 1136.441320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 18404.963130
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 13081.651200
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 2445.167100
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/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 | 0 | 1 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2255.92 K
Uncertainty = 7235.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2255.9161049999998 7218.0740859839398
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 3088.604000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/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
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2604.19 K
Uncertainty = 7061.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2604.1930540000003 7054.3248112033934
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 15693.488600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 3619.981120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2875.04 K
Uncertainty = 6922.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2875.0353590000000 6925.9667396166524
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 1 0 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 983.834895
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2348.969551
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 342.239310
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1500.912050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1963.489379
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 9883.798340
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -1731.561270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 9793.39 K
Uncertainty = 6510.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 9793.3860989999994 6510.7344147234271
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 3 1 4
2000 1 0 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -294.998464
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 168.505853
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 2050.961630
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -6429.596220
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 5136.012620
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -3762.380690
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 10452.612620
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -2904.420280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1750 | 1 | 0 | 1
2000 | 1 | 0 | 1
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2064.53 K
Uncertainty = 7241.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2064.5349919999999 7248.8832731215589
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1750 1 0 1
2000 1 0 1
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 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
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -3770.933533
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 3791.176771
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2131.427280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2226.967500
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -145.495440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -6539.522620
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 5386.703760
Step reduced to 0.0025
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 3542.056850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -1683.960790
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/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 4 | 0 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2046.15 K
Uncertainty = 6854.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2046.1473659263997 6876.8979889712964
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 0 1
1750 1 0 1
2000 4 0 4
2200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1789.637290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -8634.681710
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -2542.231614
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -253.267809
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 2 | 2 | 4
1750 | 1 | 0 | 1
2000 | 4 | 0 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1956.22 K
Uncertainty = 7009.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1956.2219564463999 7004.9824910660864
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 2 2 4
1750 1 0 1
2000 4 0 4
2200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 118.448210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 7850.225430
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -7601.465599
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -7679.799602
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -1245.531831
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 2475.578210
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 2 | 2 | 4
1750 | 3 | 1 | 4
2000 | 4 | 0 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1960.45 K
Uncertainty = 6938.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1960.4534343490000 6937.7570956789668
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 2 2 4
1750 3 1 4
2000 4 0 4
2200 0 4 4
current fit
1 1960.4534343490000 6937.7570956789668
possibilities:
current fit
1 1960.4534343490000 6940.1820753599386
possibilities:
500.00000000000000 2 0 2
1 1950.8013658353998 6966.4909299272167
1000.0000000000000 2 0 2
1 1951.4354320650000 6946.0794871059661
1000.0000000000000 2 0 2
1 1951.4354320650000 6943.8675798008244
1250.0000000000000 8 0 8
1 1944.2413369862240 5948.8589426051449
1250.0000000000000 7 1 8
1 1993.6354312559997 6856.3620667890400
1375.0000000000000 6 2 8
1 1967.0268291439997 6891.8030145495686
1375.0000000000000 7 1 8
1 1968.9904204654463 5896.5980577231212
1500.0000000000000 6 2 8
1 1952.1339968768002 6875.2398042756422
1500.0000000000000 5 3 8
1 1918.3804724999998 7359.4486472495282
1625.0000000000000 4 4 8
1 1912.8034949999999 7385.5378919706500
1625.0000000000000 6 2 8
1 2021.5722393640920 5763.8116663775072
1750.0000000000000 6 2 8
1 2006.4871897142000 6794.7956659805523
1750.0000000000000 6 2 8
1 2006.4871897142000 6787.0917577938199
2000.0000000000000 8 0 8
1 2324.2399059839995 6470.1575010663828
2000.0000000000000 4 4 8
1 1801.6372047628001 7211.4302408698723
2200.0000000000000 0 8 8
1 1835.0342530324001 6817.3218495911779
750.00000000000000 4 0 4
1 1953.4838928112003 6991.0170524247023
1125.0000000000000 4 0 4
1 1939.1941650902654 5985.7306723546535
1312.5000000000000 3 1 4
1 1968.8557286595997 6889.1365214698080
1437.5000000000000 3 1 4
1 1959.8006414874999 6873.8704205691283
1562.5000000000000 2 2 4
1 1915.8311099999999 7375.8606225553940
1687.5000000000000 2 2 4
1 1918.0715822179998 6973.3828713313333
1875.0000000000000 3 1 4
1 2059.0097421900000 6770.4462860165886
2100.0000000000000 2 2 4
1 2002.4210579135997 6924.5314808409703
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 1625.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -3730.227573
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1625, 1625, 8
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1400 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -4014.040212
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1500 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 8780.467760
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -9114.092703
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -402.249374
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1600 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3372.983380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1700 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2764.934900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 0 | 1 | 1
2000 | 4 | 0 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1866.26 K
Uncertainty = 7450.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1866.2607679999999 7440.7310086709313
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 0 1 1
2000 4 0 4
2200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 4614.254370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -962.424459
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -4405.377220
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 1 | 3 | 4
2000 | 4 | 0 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1841.70 K
Uncertainty = 7502.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1841.7030264000002 7493.8617508095422
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 1 3 4
2000 4 0 4
2200 0 4 4
current fit
1 1841.7030264000002 7493.8617508095422
possibilities:
current fit
1 1841.7030264000002 7493.5944348528874
possibilities:
500.00000000000000 2 0 2
1 1839.9025955970001 7192.5582498624472
1000.0000000000000 2 0 2
1 1835.6552088414001 7193.3189197870770
1000.0000000000000 2 0 2
1 1835.6552088414001 7195.2977272068374
1250.0000000000000 8 0 8
1 1824.8645300224841 5988.1346461978019
1250.0000000000000 7 1 8
1 1835.3216978967998 7118.9809388879803
1375.0000000000000 6 2 8
1 1827.5977047024999 7141.3781699063784
1375.0000000000000 7 1 8
1 1836.2666570347174 6026.1984611642874
1500.0000000000000 6 2 8
1 1830.6995102839999 7130.2104137361403
1500.0000000000000 5 3 8
1 1795.7231319999999 7481.6071266167783
1625.0000000000000 8 8 16
1 1791.4402030000003 7469.5279799540849
1625.0000000000000 12 4 16
1 1923.4376805204711 5816.5350918368786
1750.0000000000000 6 2 8
1 1880.1874497480001 7035.6122746178316
1750.0000000000000 3 5 8
1 1729.6952355999999 7586.1389673417716
1875.0000000000000 2 6 8
1 1781.3586399291999 7347.0375597323364
1875.0000000000000 5 3 8
1 1975.9349574700002 6820.3009145625601
2000.0000000000000 8 0 8
1 2042.1151460999999 7223.8685985634020
2000.0000000000000 4 4 8
1 1744.5198363620002 6879.5900125814742
2200.0000000000000 0 8 8
1 1756.1280535691999 5851.3847544803366
750.00000000000000 4 0 4
1 1839.1808676480002 7012.6150562340163
1125.0000000000000 4 0 4
1 1828.0448528176801 5983.5891627471074
1312.5000000000000 3 1 4
1 1823.1178921599999 7154.9900474210299
1437.5000000000000 3 1 4
1 1820.4984519999998 7134.8938704466191
1562.5000000000000 2 2 4
1 1793.3437269999997 7481.1469908210938
1687.5000000000000 2 2 4
1 1815.5841680000001 7491.8738970241766
1812.5000000000000 2 2 4
1 1837.2999311999999 7481.8562161783475
1937.5000000000000 2 2 4
1 1836.2913552000000 7483.4192456091960
2100.0000000000000 2 2 4
1 1860.7720732000002 7474.0145835171970
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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: 8 MD duplicate(s) at 2200.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2579.772067
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2540.439250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1600 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2638.297180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1700 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3181.661580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 1 | 3 | 4
2000 | 4 | 0 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1756.13 K
Uncertainty = 5870.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1756.1280535691999 5859.4057885758257
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 1 3 4
2000 4 0 4
2200 0 8 8
current fit
1 1756.1280535691999 5859.4057885758257
possibilities:
current fit
1 1756.1280535691999 5853.0930516387716
possibilities:
500.00000000000000 2 0 2
1 1768.9835175168000 1724.5336484970583
1000.0000000000000 2 0 2
1 1767.8189700480002 780.71873965454768
1000.0000000000000 2 0 2
1 1767.8189700480002 772.99680285232364
1250.0000000000000 8 0 8
1 1870.4896714265292 242.37179946034024
1250.0000000000000 7 1 8
1 1752.7801208564001 6482.6202865870609
1375.0000000000000 6 2 8
1 1756.3043443275001 5817.1948189108562
1375.0000000000000 7 1 8
1 1888.5484939850962 263.47980052684045
1500.0000000000000 6 2 8
1 1760.9730443799999 2074.7449046068905
1500.0000000000000 5 3 8
1 1745.4531062277999 6718.5324987063323
1625.0000000000000 8 8 16
1 1742.8682760550000 6064.9290611240767
1625.0000000000000 12 4 16
1 1840.3343547908719 948.74569085936787
1750.0000000000000 6 2 8
1 1794.1424732430000 6270.9991236892347
1750.0000000000000 3 5 8
1 1759.3620622936355 212.31697309756959
1875.0000000000000 2 6 8
1 1839.9353481358989 282.29605859016146
1875.0000000000000 5 3 8
1 1865.8200108016001 7015.2772452393556
2000.0000000000000 8 0 8
1 1889.6549323960000 7153.2948896947373
2000.0000000000000 4 4 8
1 1751.2813306120486 133.45427827813717
2200.0000000000000 0 16 16
1 1726.2177582806214 94.623886430894515
750.00000000000000 4 0 4
1 1911.2002496448758 370.16020721589274
1125.0000000000000 4 0 4
1 1866.2848686491429 245.47859113697160
1312.5000000000000 3 1 4
1 1757.3445477385999 6126.6701196608019
1437.5000000000000 3 1 4
1 1749.1810215664000 5569.1397587691408
1562.5000000000000 2 2 4
1 1750.2679511680001 6368.2658810983694
1687.5000000000000 2 2 4
1 1760.4010849312001 5737.1797284672721
1812.5000000000000 2 2 4
1 1764.1870609841001 5687.6997118135796
1937.5000000000000 2 2 4
1 1780.0281761920000 5982.3219123399440
2100.0000000000000 2 2 4
1 1795.3646619642000 6487.5537166489003
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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: 2 MD duplicate(s) at 1000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -6460.987009
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = -3034.608584
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 25
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 1 | 3 | 4
2000 | 4 | 0 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1767.82 K
Uncertainty = 772.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1767.8189700480002 766.85945153396494
500 1 0 1
1000 2 0 2
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 1 3 4
2000 4 0 4
2200 0 8 8
current fit
1 1767.8189700480002 766.85945153396494
possibilities:
current fit
1 1767.8189700480002 777.20291193863966
possibilities:
500.00000000000000 2 0 2
1 1767.4431510240001 613.37786605388237
1000.0000000000000 4 0 4
1 1893.1613884521898 317.32882643445532
1000.0000000000000 4 0 4
1 1892.7342671393712 317.01195131473600
1250.0000000000000 8 0 8
1 1858.7388950723910 214.77112163208488
1250.0000000000000 7 1 8
1 1742.4419136700001 5724.4915174849357
1375.0000000000000 6 2 8
1 1754.3560197840000 957.93652449623403
1375.0000000000000 7 1 8
1 1874.8773371413554 231.76806033345329
1500.0000000000000 6 2 8
1 1767.5130163750000 634.42688070749898
1500.0000000000000 5 3 8
1 1729.7173642008001 5783.5418089867007
1625.0000000000000 8 8 16
1 1737.4093306880000 662.87082128797510
1625.0000000000000 12 4 16
1 1842.2497239436384 570.23405232882828
1750.0000000000000 6 2 8
1 1800.2195699376000 5421.8072052599609
1750.0000000000000 3 5 8
1 1747.5491088622393 174.41892599228564
1875.0000000000000 2 6 8
1 1815.2683963012653 215.08889556383275
1875.0000000000000 5 3 8
1 1861.2979910255999 6757.8803950292468
2000.0000000000000 8 0 8
1 1875.7743322662000 7013.6429367690425
2000.0000000000000 4 4 8
1 1751.1811667738607 126.82368249331793
2200.0000000000000 0 16 16
1 1726.9471441080057 93.775504057721079
750.00000000000000 4 0 4
1 1883.5508655222613 298.18510925634467
1125.0000000000000 4 0 4
1 1855.3049354763718 220.89024733235232
1312.5000000000000 3 1 4
1 1753.4993005888005 1881.8994604993898
1437.5000000000000 3 1 4
1 1762.5778403879999 707.01038535319788
1562.5000000000000 2 2 4
1 1739.7077321680001 1184.9579407949454
1687.5000000000000 2 2 4
1 1758.0510582240004 592.04103125969345
1812.5000000000000 2 2 4
1 1769.9603066971999 578.78650977979510
1937.5000000000000 2 2 4
1 1783.0780851980001 851.38228336851375
2100.0000000000000 2 2 4
1 1803.1000324639999 5530.1786032786968
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 1000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 4516.495866
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 4875.076090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 1 | 3 | 4
2000 | 4 | 0 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1892.57 K
Uncertainty = 316.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1892.5998870527426 319.26070371844486
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 1 3 4
2000 4 0 4
2200 0 8 8
current fit
1 1892.5998870527426 319.26070371844486
possibilities:
current fit
1 1892.9828741020826 320.57055908913958
possibilities:
500.00000000000000 2 0 2
1 1888.4659733217759 307.32396743508747
1000.0000000000000 8 0 8
1 1844.9559323183448 201.72021439382939
1000.0000000000000 8 0 8
1 1844.8368706785682 200.59919963441033
1250.0000000000000 8 0 8
1 1846.4365008626244 187.83582998750182
1250.0000000000000 7 1 8
1 1751.8258077887999 633.34943429033046
1375.0000000000000 6 2 8
1 1908.3722408762180 362.05458341080339
1375.0000000000000 7 1 8
1 1858.7089030636539 194.33407873415157
1500.0000000000000 6 2 8
1 1893.8280600510723 307.31244187735535
1500.0000000000000 5 3 8
1 1913.6119723767254 435.57950856584665
1625.0000000000000 8 8 16
1 1844.4361768472149 273.04590264159515
1625.0000000000000 12 4 16
1 2002.1727687848081 353.62855642759570
1750.0000000000000 6 2 8
1 1995.5785993625345 476.88955746108462
1750.0000000000000 3 5 8
1 1739.7532652161592 144.61760611705947
1875.0000000000000 2 6 8
1 1798.8336394447870 169.55942363072020
1875.0000000000000 5 3 8
1 1850.0267589468001 5988.8704755018198
2000.0000000000000 8 0 8
1 1871.9411477089998 6590.2023551260563
2000.0000000000000 4 4 8
1 1749.6669112555576 117.64095286070850
2200.0000000000000 0 16 16
1 1728.9685550075346 91.739412875794187
750.00000000000000 4 0 4
1 1855.9066935978888 233.20394605488167
1125.0000000000000 4 0 4
1 1842.6040090861386 190.58003703917925
1312.5000000000000 3 1 4
1 1941.9649401172883 447.05091833301015
1437.5000000000000 3 1 4
1 1895.1393061445417 321.67387496834471
1562.5000000000000 2 2 4
1 1878.2916078535586 337.64610990949956
1687.5000000000000 2 2 4
1 1865.5252650340483 275.02735635471055
1812.5000000000000 2 2 4
1 1877.3465419436034 273.16367280891001
1937.5000000000000 2 2 4
1 1910.6500179461709 318.62005936832975
2100.0000000000000 2 2 4
1 1985.3315483650631 459.17967591551184
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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: 8 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2381.439060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 4194.744440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1429.424720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 11552.832600
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -1822.986710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 49 folders
Wrote phase_pred.csv
Label counts:
solid = 29
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 3 | 1 | 4
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1933.75 K
Uncertainty = 356.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1935.4957121527984 361.34971202516130
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 3 1 4
1875 1 3 4
2000 6 2 8
2200 0 8 8
current fit
1 1935.4957121527984 361.34971202516130
possibilities:
current fit
1 1933.9052653046238 357.83648780793334
possibilities:
500.00000000000000 2 0 2
1 1925.7725277383920 338.29958523039971
1000.0000000000000 8 0 8
1 1872.8334601790166 207.42577230005051
1000.0000000000000 8 0 8
1 1872.9143762963313 206.93881182873858
1250.0000000000000 8 0 8
1 1874.8826087884509 194.88717687259754
1250.0000000000000 7 1 8
1 1774.2010624904001 721.05613569729098
1375.0000000000000 6 2 8
1 1952.6492704662778 407.02186106420800
1375.0000000000000 7 1 8
1 1888.0296942345417 203.80906576670415
1500.0000000000000 6 2 8
1 1931.4762739531398 340.23350057349961
1500.0000000000000 5 3 8
1 1761.7824894647999 550.72373916851166
1625.0000000000000 8 8 16
1 1888.5351246173475 324.42432037793679
1625.0000000000000 12 4 16
1 2006.7931511876213 326.58259547039233
1750.0000000000000 6 2 8
1 1820.0609532816000 509.59139795582996
1750.0000000000000 3 5 8
1 1771.6444202832499 164.24523027331827
1875.0000000000000 2 6 8
1 1828.1940048718684 185.05924826273761
1875.0000000000000 5 3 8
1 1879.9347345144001 5832.4014642446191
2000.0000000000000 12 4 16
1 1914.7585339799998 6394.7323337638909
2000.0000000000000 6 10 16
1 1728.5324658948805 95.344607846808756
2200.0000000000000 0 16 16
1 1750.2928718560258 94.429445747428147
750.00000000000000 4 0 4
1 1889.2315027346463 249.66061321410490
1125.0000000000000 4 0 4
1 1871.7558963935601 199.30657676295013
1312.5000000000000 3 1 4
1 1778.1942537499999 501.75770375091520
1437.5000000000000 3 1 4
1 1937.8198983009938 363.15355622795647
1562.5000000000000 2 2 4
1 1932.4147384375269 407.52857214664482
1687.5000000000000 2 2 4
1 1904.5620620107145 314.66993342582140
1812.5000000000000 2 2 4
1 1912.7917903535306 306.24895032745530
1937.5000000000000 2 2 4
1 1941.3972656756225 343.56948908436732
2100.0000000000000 1 3 4
1 1842.9974448637795 181.36515875558641
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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: 8 MD duplicate(s) at 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
1750, 1750, 8
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1400 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1756.224800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1500 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4383.205160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1600 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 2917.699442
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1700 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3213.269550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 53 folders
Wrote phase_pred.csv
Label counts:
solid = 32
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1820.06 K
Uncertainty = 502.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1820.0609532816000 505.91617663589329
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2200 0 8 8
current fit
1 1820.0609532816000 505.91617663589329
possibilities:
current fit
1 1820.0609532816000 505.68149050537812
possibilities:
500.00000000000000 2 0 2
1 2012.4961624213699 466.41429415044070
1000.0000000000000 8 0 8
1 1918.2417824023944 239.74453470944320
1000.0000000000000 8 0 8
1 1917.3552060388499 237.98539400859718
1250.0000000000000 8 0 8
1 1914.5613042976975 219.86789851908387
1250.0000000000000 7 1 8
1 1810.1445446000000 1965.6023473399507
1375.0000000000000 6 2 8
1 1811.0710351844775 650.25025266252555
1375.0000000000000 7 1 8
1 1927.3013735920522 233.10810115121120
1500.0000000000000 6 2 8
1 2022.1848206759930 480.97320075829452
1500.0000000000000 5 3 8
1 1791.5105038974998 1277.6064370324048
1625.0000000000000 8 8 16
1 1785.6247541800001 513.01730706770445
1625.0000000000000 12 4 16
1 2046.0020270701509 374.16486137266293
1750.0000000000000 12 4 16
1 1859.9461791809797 1160.3535807567503
1750.0000000000000 6 10 16
1 1730.1004240792074 128.10218472547254
1875.0000000000000 2 6 8
1 1872.8322116219908 214.52263887899909
1875.0000000000000 5 3 8
1 1902.9474874210837 4974.6359405909034
2000.0000000000000 12 4 16
1 1936.3333209783998 6370.1370155775157
2000.0000000000000 6 10 16
1 1757.8623846055827 94.209378486688081
2200.0000000000000 0 16 16
1 1777.3340836691102 92.160320457143470
750.00000000000000 4 0 4
1 1940.3626386468234 295.05984231765387
1125.0000000000000 4 0 4
1 1912.8183704977739 224.20412469904232
1312.5000000000000 3 1 4
1 1805.7011259096000 944.84236064023128
1437.5000000000000 3 1 4
1 1812.9585043325442 526.58099288475262
1562.5000000000000 2 2 4
1 1796.3257322496002 701.08456188738887
1687.5000000000000 2 2 4
1 1987.4348667716672 437.69684617637671
1812.5000000000000 2 2 4
1 1985.3255622964753 405.21365076765545
1937.5000000000000 2 2 4
1 2015.0059652814566 450.23567197518611
2100.0000000000000 1 3 4
1 1882.2846223425656 200.07390675415513
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
Start running job (temp, id) 2100 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2535.389585
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -3225.616080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -70.018105
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -3672.970699
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 57 folders
Wrote phase_pred.csv
Label counts:
solid = 33
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1882.15 K
Uncertainty = 199.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1881.3656736756989 199.22750967165024
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2200 0 8 8
current fit
1 1881.3656736756989 199.22750967165024
possibilities:
current fit
1 1880.9803796555200 198.87432988489383
possibilities:
500.00000000000000 2 0 2
1 1880.4054759462092 197.57124133044491
1000.0000000000000 8 0 8
1 1864.4440393606487 156.93250705681018
1000.0000000000000 8 0 8
1 1863.2487374230457 156.05759469525677
1250.0000000000000 8 0 8
1 1865.7134924705697 145.46197261389631
1250.0000000000000 7 1 8
1 1913.5525852719500 290.27693759389842
1375.0000000000000 6 2 8
1 1887.9540615523586 221.78022354656505
1375.0000000000000 7 1 8
1 1873.7364124052203 147.03159814131709
1500.0000000000000 6 2 8
1 1884.4657918407679 197.14571278011260
1500.0000000000000 5 3 8
1 1882.2348027192259 255.36915509956515
1625.0000000000000 8 8 16
1 1851.8301965775879 198.07585712038264
1625.0000000000000 12 4 16
1 1937.1757700032394 172.33451249345063
1750.0000000000000 12 4 16
1 1950.4856741317963 245.68840204703787
1750.0000000000000 6 10 16
1 1718.9165450917885 111.73742799669841
1875.0000000000000 2 6 8
1 1829.6548909851074 143.67889622376018
1875.0000000000000 5 3 8
1 1875.7073036577801 595.64974583697074
2000.0000000000000 12 4 16
1 1910.3976409587999 5076.5896798820031
2000.0000000000000 6 10 16
1 1754.2545519154244 89.138152581126164
2100.0000000000000 2 6 8
1 1842.9705295657916 141.86181411181263
2100.0000000000000 3 5 8
1 1915.6094576050721 226.24692798447524
2200.0000000000000 0 16 16
1 1774.6885519381046 87.417662976601463
750.00000000000000 4 0 4
1 1869.5267355279070 172.87983305772360
1125.0000000000000 4 0 4
1 1863.8939536867242 149.85138801393686
1312.5000000000000 3 1 4
1 1897.5730102712723 248.03649978016747
1437.5000000000000 3 1 4
1 1882.2675182786456 203.94464256173598
1562.5000000000000 2 2 4
1 1870.2895838010245 218.41844563237484
1687.5000000000000 2 2 4
1 1867.6548351150136 190.87607333308040
1812.5000000000000 2 2 4
1 1873.5499486409360 182.81524402732794
1937.5000000000000 2 2 4
1 1888.7476163170634 193.72237523618367
2050.0000000000000 2 2 4
1 1907.3628180147898 214.94761350173781
2150.0000000000000 0 4 4
1 1801.0672023526547 107.80690548829162
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2200, 2200, 4
Adaptive temp step = 100
2200
2150, 2150, 4
Adaptive temp step = 100
2150
Start running job (temp, id) 2150 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3786.121280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2150 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -3641.507970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2150 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2627.952370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2150 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -827.407637
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 24, 72]
solid atom IDs: 1:104
liquid atom IDs: 105:208
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 60 folders
Wrote phase_pred.csv
Label counts:
solid = 34
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 2 | 3
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1868.96 K
Uncertainty = 169.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1869.8748538979894 169.58234844748870
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 2 3
2200 0 8 8
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
Start running job (temp, id) 2150 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 5428.008995
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -1083.776240
Converged!
Now running full trajectory...
Completed!
==============================
2150, 2150, 4
Adaptive temp step = 100
2150
2200, 2200, 4
Adaptive temp step = 100
2200
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 61 folders
Wrote phase_pred.csv
Label counts:
solid = 34
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1845.40 K
Uncertainty = 142.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1845.2514845602814 141.92276524313783
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2200 0 8 8
current fit
1 1845.2514845602814 141.92276524313783
possibilities:
current fit
1 1846.1064792569882 142.86698899357756
possibilities:
500.00000000000000 2 0 2
1 1845.7319732758162 142.53730648210131
1000.0000000000000 8 0 8
1 1841.4100654080241 125.64380849159396
1000.0000000000000 8 0 8
1 1842.5188654873377 127.35096528251543
1250.0000000000000 8 0 8
1 1846.1210347703247 118.72717703760723
1250.0000000000000 7 1 8
1 1848.7948981644174 175.99508112536031
1375.0000000000000 6 2 8
1 1843.2868725234753 151.14792053902502
1375.0000000000000 7 1 8
1 1852.5042728813028 118.20840740967911
1500.0000000000000 6 2 8
1 1847.8946651879883 140.90888033821528
1500.0000000000000 5 3 8
1 1830.4221947611895 162.35531313075936
1625.0000000000000 8 8 16
1 1818.1324431401656 141.28536740821255
1625.0000000000000 12 4 16
1 1905.2615760253593 124.59744695663612
1750.0000000000000 12 4 16
1 1895.1981100989938 151.30128210726727
1750.0000000000000 6 10 16
1 1714.2532643639863 105.62189767087717
1875.0000000000000 2 6 8
1 1811.1007707914182 118.79647975717410
1875.0000000000000 5 3 8
1 1946.9160638903552 218.16564969402512
2000.0000000000000 12 4 16
1 2028.8150870552952 352.14154963683808
2000.0000000000000 6 10 16
1 1753.6415369636122 87.345254956436861
2100.0000000000000 2 6 8
1 1824.1609205515883 118.58437278880368
2100.0000000000000 4 4 8
1 1946.4260681535491 247.29746052345689
2150.0000000000000 2 6 8
1 1827.3515517359540 119.85111653361250
2150.0000000000000 1 7 8
1 1795.1440809351807 99.741958444264654
2200.0000000000000 0 16 16
1 1773.4904990267962 85.326347643282972
750.00000000000000 4 0 4
1 1842.1249571951503 134.13927758414727
1125.0000000000000 4 0 4
1 1842.2341069259157 121.75015910567734
1312.5000000000000 3 1 4
1 1845.9752754981771 161.87026561247276
1437.5000000000000 3 1 4
1 1845.0346097257993 144.78932212722140
1562.5000000000000 2 2 4
1 1829.4664440755535 150.69180334729649
1687.5000000000000 2 2 4
1 1834.5689294131782 137.99877286321291
1812.5000000000000 2 2 4
1 1842.7486288010530 135.17058821235261
1937.5000000000000 2 2 4
1 1853.8227683246027 140.52356745562679
2050.0000000000000 2 2 4
1 1864.2625096950662 148.38661137872174
2125.0000000000000 1 3 4
1 1826.2302469576002 119.05181897079352
2175.0000000000000 0 4 4
1 1795.5600488036216 99.603096284841399
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2200, 2200, 4
Adaptive temp step = 100
2200
2175, 2175, 4
Adaptive temp step = 100
2175
Start running job (temp, id) 2175 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2819.822760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3445.207341
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 638.996846
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 6112.854050
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 1587.717420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 65 folders
Wrote phase_pred.csv
Label counts:
solid = 35
liquid = 30
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1828.96 K
Uncertainty = 120.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1828.6702724805782 120.54485849615419
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 1 3 4
2200 0 8 8
current fit
1 1828.6702724805782 120.54485849615419
possibilities:
current fit
1 1828.7311523782732 119.51667289917218
possibilities:
500.00000000000000 2 0 2
1 1828.6885519016994 119.29834826242768
1000.0000000000000 8 0 8
1 1828.9960203316002 111.34285201279994
1000.0000000000000 8 0 8
1 1828.1345368051871 111.04614752253974
1250.0000000000000 8 0 8
1 1834.9836755537808 105.42584197513675
1250.0000000000000 7 1 8
1 1822.1297640880641 138.97473388286261
1375.0000000000000 6 2 8
1 1824.3330904325016 125.51402996444016
1375.0000000000000 7 1 8
1 1841.2465915860921 104.48377747437806
1500.0000000000000 6 2 8
1 1830.4070180810934 118.03294277411389
1500.0000000000000 5 3 8
1 1807.9211991846325 130.55620001251955
1625.0000000000000 8 8 16
1 1801.3931172131429 118.50665987009644
1625.0000000000000 12 4 16
1 1889.1560922178676 103.68380324209615
1750.0000000000000 12 4 16
1 1872.0435029179391 119.67038809660943
1750.0000000000000 6 10 16
1 1711.4160819592666 101.56795145976817
1875.0000000000000 2 6 8
1 1802.5828262018019 107.32956142438307
1875.0000000000000 5 3 8
1 1902.2693944036043 148.05151541401543
2000.0000000000000 12 4 16
1 1940.4163359803140 189.64082438908449
2000.0000000000000 6 10 16
1 1753.4174147682520 85.727006296252625
2100.0000000000000 2 6 8
1 1815.5920080400456 107.40238912895211
2100.0000000000000 4 4 8
1 1894.4738410679647 163.74704702585655
2150.0000000000000 2 6 8
1 1817.5811005398939 108.27601486519882
2150.0000000000000 2 6 8
1 1817.3015066833755 107.70703014600299
2175.0000000000000 2 6 8
1 1818.5540052429362 108.97482190371223
2175.0000000000000 1 7 8
1 1792.3987766991133 94.383358888259352
2200.0000000000000 0 16 16
1 1773.7758374763248 84.123927823823720
750.00000000000000 4 0 4
1 1828.3954578384021 117.73675108305927
1125.0000000000000 4 0 4
1 1831.1200646129089 108.01163223074633
1312.5000000000000 3 1 4
1 1822.8836176933414 131.73109773181744
1437.5000000000000 3 1 4
1 1826.6460548172204 120.26870437956730
1562.5000000000000 2 2 4
1 1810.2642394570505 124.54727159561138
1687.5000000000000 2 2 4
1 1818.9697858300140 117.38827297031591
1812.5000000000000 2 2 4
1 1827.8392318974199 115.72674576180948
1937.5000000000000 2 2 4
1 1836.9750902170128 118.53031580129469
2050.0000000000000 2 2 4
1 1844.6218571930683 123.87164140028797
2125.0000000000000 1 3 4
1 1816.8781168116034 107.46508767555392
2162.5000000000000 1 3 4
1 1818.3412515884804 108.78409118718731
2187.5000000000000 0 4 4
1 1793.1014909759617 94.508656237067711
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2175.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2175, 2175, 4
Adaptive temp step = 100
2175
2175, 2175, 4
Adaptive temp step = 100
2175
2200, 2200, 4
Adaptive temp step = 100
2200
2175, 2175, 8
Adaptive temp step = 100
2175
Start running job (temp, id) 2175 1400 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -5186.952440
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -57.617894
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1500 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -1787.178084
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1600 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -270.063300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2175 1700 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -4562.343823
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 69 folders
Wrote phase_pred.csv
Label counts:
solid = 36
liquid = 33
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1818.67 K
Uncertainty = 108.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1818.5779831063878 109.16899210689164
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 2 6 8
2200 0 8 8
current fit
1 1818.5779831063878 109.16899210689164
possibilities:
current fit
1 1819.0136499820710 108.77038235651609
possibilities:
500.00000000000000 2 0 2
1 1817.7057030088174 108.04921030827852
1000.0000000000000 8 0 8
1 1820.7605373266933 102.57460476718485
1000.0000000000000 8 0 8
1 1820.9707920511037 102.05522550666653
1250.0000000000000 8 0 8
1 1827.5089776720110 97.376760328837634
1250.0000000000000 7 1 8
1 1806.4417285147097 121.54765272204308
1375.0000000000000 6 2 8
1 1812.1343547450658 111.87335036383672
1375.0000000000000 7 1 8
1 1833.8581075723637 95.946095973048941
1500.0000000000000 6 2 8
1 1819.9584117541885 106.17393113287676
1500.0000000000000 5 3 8
1 1795.1499043674148 116.18839974716137
1625.0000000000000 8 8 16
1 1792.2657180640333 107.12444920678676
1625.0000000000000 12 4 16
1 1878.9783398459799 91.470382207322757
1750.0000000000000 12 4 16
1 1858.6834697827610 104.61826385372166
1750.0000000000000 6 10 16
1 1709.2528264665959 98.354280080085076
1875.0000000000000 2 6 8
1 1796.1056465613651 100.43672153406918
1875.0000000000000 5 3 8
1 1881.2390485727540 122.16243268513259
2000.0000000000000 12 4 16
1 1905.2476635572768 142.65934917233909
2000.0000000000000 6 10 16
1 1753.2614288706968 84.918191898096310
2100.0000000000000 2 6 8
1 1808.1537594146112 100.57841884417753
2100.0000000000000 4 4 8
1 1869.4384060032762 132.90606213695312
2150.0000000000000 2 6 8
1 1810.3679544070424 101.29725038859414
2150.0000000000000 2 6 8
1 1810.4254392387747 101.19250434881084
2175.0000000000000 4 12 16
1 1806.3499635922683 96.716314336101775
2175.0000000000000 2 14 16
1 1771.2656395436418 82.683166230475891
2200.0000000000000 0 16 16
1 1773.9327006960839 83.037630070352918
750.00000000000000 4 0 4
1 1819.4618992537899 106.85069952831577
1125.0000000000000 4 0 4
1 1823.3529977095923 99.656894213088691
1312.5000000000000 3 1 4
1 1808.9665217876911 115.91584868270553
1437.5000000000000 3 1 4
1 1815.9636071169325 107.93612817819758
1562.5000000000000 2 2 4
1 1798.9515994443971 110.85497920686041
1687.5000000000000 2 2 4
1 1808.3978663741743 105.82592544017774
1812.5000000000000 2 2 4
1 1818.4914382490851 104.66775647362488
1937.5000000000000 2 2 4
1 1826.2633090242532 107.02923532474986
2050.0000000000000 2 2 4
1 1833.1324042398255 110.85276873745576
2125.0000000000000 1 3 4
1 1809.8402556264937 100.76561283211170
2162.5000000000000 1 3 4
1 1811.2084164438809 101.59669223069071
2187.5000000000000 0 4 4
1 1789.4334272772699 91.713748588192374
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2187.5000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2175, 2175, 4
Adaptive temp step = 100
2175
2175, 2175, 4
Adaptive temp step = 100
2175
2200, 2200, 4
Adaptive temp step = 100
2200
2187, 2187, 4
Adaptive temp step = 100
2187
Start running job (temp, id) 2187 1000 ...
Using closest available scale or default: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 809.478040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 2207.367570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 2808.782170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -54.461820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 73 folders
Wrote phase_pred.csv
Label counts:
solid = 38
liquid = 35
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2187 | 2 | 2 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1838.98 K
Uncertainty = 117.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1839.6842201554280 116.78936599149290
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 2 6 8
2187 2 2 4
2200 0 8 8
current fit
1 1839.6842201554280 116.78936599149290
possibilities:
current fit
1 1839.3867032300327 116.57911197065275
possibilities:
500.00000000000000 2 0 2
1 1838.8095969224482 116.49078263467123
1000.0000000000000 8 0 8
1 1841.3969445432501 108.43844778328818
1000.0000000000000 8 0 8
1 1841.8865734327599 108.23908985136902
1250.0000000000000 8 0 8
1 1849.0103289854540 103.15836338693101
1250.0000000000000 7 1 8
1 1829.9996494400382 130.75989897278981
1375.0000000000000 6 2 8
1 1834.4565368470460 119.87013949554590
1375.0000000000000 7 1 8
1 1855.8308196250862 101.69750085369560
1500.0000000000000 6 2 8
1 1841.6067351176421 114.23056253780993
1500.0000000000000 5 3 8
1 1817.3883694190586 125.74826050064647
1625.0000000000000 8 8 16
1 1812.6598052167317 116.64664364379360
1625.0000000000000 12 4 16
1 1899.9054055298293 98.734536338869546
1750.0000000000000 12 4 16
1 1878.7352267873957 113.16200552609631
1750.0000000000000 6 10 16
1 1723.2211293765947 107.17158512418871
1875.0000000000000 2 6 8
1 1814.6692925847931 108.00278539653991
1875.0000000000000 5 3 8
1 1901.9536254953894 131.29010161165368
2000.0000000000000 12 4 16
1 1926.4915038049842 153.34268113440478
2000.0000000000000 6 10 16
1 1766.9906463401585 90.334069086195925
2100.0000000000000 2 6 8
1 1826.0678271827508 106.78646708585508
2100.0000000000000 4 4 8
1 1890.3884139861364 143.16355024235878
2150.0000000000000 2 6 8
1 1828.5576548014205 107.72629419721163
2150.0000000000000 2 6 8
1 1829.2567162729551 107.65592516125719
2175.0000000000000 4 12 16
1 1821.8912636617517 101.82461706337058
2175.0000000000000 6 10 16
1 1875.2077172486536 129.91570580742200
2187.0000000000000 4 4 8
1 1859.6868632083917 124.65234589831866
2187.0000000000000 2 6 8
1 1807.5836563650971 97.312168386148954
2200.0000000000000 0 16 16
1 1788.5575384987080 87.545685222691446
750.00000000000000 4 0 4
1 1839.2778226644648 114.50884034565857
1125.0000000000000 4 0 4
1 1845.1524160814986 105.83699716637521
1312.5000000000000 3 1 4
1 1832.2595679931285 124.46173932218704
1437.5000000000000 3 1 4
1 1837.6002402110018 116.19314268872698
1562.5000000000000 2 2 4
1 1820.9075878104529 120.93862242484879
1687.5000000000000 2 2 4
1 1828.6866833133995 114.15625721619404
1812.5000000000000 2 2 4
1 1837.4686431909724 113.17689817384715
1937.5000000000000 2 2 4
1 1846.4837611023479 115.12360431470276
2050.0000000000000 2 2 4
1 1852.0529674658280 118.83497729575795
2125.0000000000000 1 3 4
1 1827.6668602200511 107.47689077109843
2162.5000000000000 1 3 4
1 1828.6230851116031 107.69631307474255
2181.0000000000000 1 3 4
1 1830.5772024556511 108.01106538464303
2193.5000000000000 1 3 4
1 1830.7242592208777 108.12924784909724
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2187.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2175, 2175, 4
Adaptive temp step = 100
2175
2175, 2175, 4
Adaptive temp step = 100
2175
2187, 2187, 4
Adaptive temp step = 100
2187
2187, 2187, 4
Adaptive temp step = 100
2187
2200, 2200, 4
Adaptive temp step = 100
2200
2187, 2187, 8
Adaptive temp step = 100
2187
Start running job (temp, id) 2187 1400 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 1267.003386
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1500 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -6631.177830
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -1990.768141
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1600 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 3345.656890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2187 1700 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 792.210020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 77 folders
Wrote phase_pred.csv
Label counts:
solid = 39
liquid = 38
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2187 | 3 | 5 | 8
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1830.40 K
Uncertainty = 108.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1830.0108356263459 107.57312563170898
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 2 6 8
2187 3 5 8
2200 0 8 8
current fit
1 1830.0108356263459 107.57312563170898
possibilities:
current fit
1 1830.1075232937726 108.20295131835313
possibilities:
500.00000000000000 2 0 2
1 1830.0580051999268 108.22777854524848
1000.0000000000000 8 0 8
1 1833.9140517390388 101.98591316361386
1000.0000000000000 8 0 8
1 1834.0368939717130 101.53509266786438
1250.0000000000000 8 0 8
1 1841.5602749059901 96.945341517281790
1250.0000000000000 7 1 8
1 1816.3469940399123 118.57454457227259
1375.0000000000000 6 2 8
1 1823.6744805105898 109.84176611000726
1375.0000000000000 7 1 8
1 1848.0308481607931 95.044566893400685
1500.0000000000000 6 2 8
1 1832.1375405263916 104.53448052369393
1500.0000000000000 5 3 8
1 1805.8100173852515 114.58094019619584
1625.0000000000000 8 8 16
1 1802.8362964947037 106.59044256559422
1625.0000000000000 12 4 16
1 1891.2042718862529 90.125047484671541
1750.0000000000000 12 4 16
1 1867.5714428227038 101.84583877786848
1750.0000000000000 6 10 16
1 1720.2499587214161 104.03916137738523
1875.0000000000000 2 6 8
1 1808.6523798976514 101.84473197626293
1875.0000000000000 5 3 8
1 1885.6727456422132 115.02675155427885
2000.0000000000000 12 4 16
1 1903.5992408537602 128.39072758934171
2000.0000000000000 6 10 16
1 1765.7082840567673 88.864356306004012
2100.0000000000000 2 6 8
1 1820.2070878596601 101.62398150397215
2100.0000000000000 4 4 8
1 1872.1996644917986 124.07980719400325
2150.0000000000000 2 6 8
1 1822.3332282119184 101.64577125040884
2150.0000000000000 2 6 8
1 1821.6665902819709 101.84914083741755
2175.0000000000000 4 12 16
1 1817.2685408041236 98.362777512087703
2175.0000000000000 5 11 16
1 1836.9887637801028 105.92158712237654
2187.0000000000000 6 10 16
1 1838.4194749726041 106.62966412512296
2187.0000000000000 3 13 16
1 1786.4434624600547 86.260774232180808
2200.0000000000000 0 16 16
1 1786.9000477590885 86.121745884458278
750.00000000000000 4 0 4
1 1831.0084884561259 105.66491602637090
1125.0000000000000 4 0 4
1 1837.0957655455156 98.880489222085984
1312.5000000000000 3 1 4
1 1819.8093036315306 113.74879474884595
1437.5000000000000 3 1 4
1 1827.9766531694620 107.19209842311396
1562.5000000000000 2 2 4
1 1810.6006229564475 110.39323118664581
1687.5000000000000 2 2 4
1 1820.3231123982957 106.11051007441121
1812.5000000000000 2 2 4
1 1829.2083078200042 104.58138695106331
1937.5000000000000 2 2 4
1 1836.2460204676715 106.70159293788079
2050.0000000000000 2 2 4
1 1841.4377887271735 108.59438155458653
2125.0000000000000 1 3 4
1 1820.4761118824174 101.96257355965142
2162.5000000000000 1 3 4
1 1822.5489541635147 101.85692386381695
2181.0000000000000 1 3 4
1 1822.4972502131286 101.38195633998680
2193.5000000000000 0 4 4
1 1804.2442167376805 94.007398557803725
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2193.5000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2175, 2175, 4
Adaptive temp step = 100
2175
2175, 2175, 4
Adaptive temp step = 100
2175
2187, 2187, 4
Adaptive temp step = 100
2187
2187, 2187, 4
Adaptive temp step = 100
2187
2200, 2200, 4
Adaptive temp step = 100
2200
2193, 2193, 4
Adaptive temp step = 100
2193
Start running job (temp, id) 2193 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 1007.513091
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2193 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 1656.126840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2193 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -1138.751660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2193 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 8400.082380
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 2385.408480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 81 folders
Wrote phase_pred.csv
Label counts:
solid = 40
liquid = 41
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2187 | 3 | 5 | 8
2193 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1823.05 K
Uncertainty = 102.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1822.7066786195094 102.68950319102566
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 2 6 8
2187 3 5 8
2193 1 3 4
2200 0 8 8
current fit
1 1822.7066786195094 102.68950319102566
possibilities:
current fit
1 1823.3352569116175 102.63908285077196
possibilities:
500.00000000000000 2 0 2
1 1823.8262939449903 102.09481717128283
1000.0000000000000 8 0 8
1 1828.1499707868693 96.720191994871840
1000.0000000000000 8 0 8
1 1827.9727310594135 96.612634504825976
1250.0000000000000 8 0 8
1 1836.2800998609064 92.004486602460275
1250.0000000000000 7 1 8
1 1807.4749615769542 110.17558659318200
1375.0000000000000 6 2 8
1 1816.2386674156805 102.91110758810717
1375.0000000000000 7 1 8
1 1842.2901203252450 90.259703435992066
1500.0000000000000 6 2 8
1 1825.0170061872357 99.013421888374012
1500.0000000000000 5 3 8
1 1797.8365048569849 107.88044629272569
1625.0000000000000 8 8 16
1 1795.7231024946475 101.07328013006858
1625.0000000000000 12 4 16
1 1884.9024472305698 84.132358600740844
1750.0000000000000 12 4 16
1 1859.8831630601262 95.271634941771069
1750.0000000000000 6 10 16
1 1718.5614073756417 101.67678416010246
1875.0000000000000 2 6 8
1 1803.7812222092873 97.543165581259572
1875.0000000000000 5 3 8
1 1874.4202706816029 104.50660084647322
2000.0000000000000 12 4 16
1 1888.9710611840812 114.02518170083670
2000.0000000000000 6 10 16
1 1765.0846452750054 88.127835720987321
2100.0000000000000 2 6 8
1 1815.3368657576084 97.184121567133133
2100.0000000000000 4 4 8
1 1859.1116283080269 113.50074882341087
2150.0000000000000 2 6 8
1 1817.0167003698077 97.919246233620484
2150.0000000000000 2 6 8
1 1816.9339628285354 98.471812792638076
2175.0000000000000 4 12 16
1 1813.3966520397939 94.845939898732482
2175.0000000000000 5 11 16
1 1830.8293058301456 100.99284645602533
2187.0000000000000 6 10 16
1 1831.6859798512819 101.41110241355149
2187.0000000000000 4 12 16
1 1798.1900540098623 89.569262030345826
2193.0000000000000 2 6 8
1 1818.7760478975606 98.377952316870960
2193.0000000000000 1 7 8
1 1801.0102106237161 91.500077822550992
2200.0000000000000 0 16 16
1 1786.4335443464095 85.389875495217410
750.00000000000000 4 0 4
1 1824.1594478981376 100.93578072783161
1125.0000000000000 4 0 4
1 1831.4531537256560 94.105804470483335
1312.5000000000000 3 1 4
1 1811.2824549881477 105.98215880499384
1437.5000000000000 3 1 4
1 1820.4115362232972 100.45464858454469
1562.5000000000000 2 2 4
1 1803.2359113578761 104.26017033915849
1687.5000000000000 2 2 4
1 1814.0616402318478 100.28607418079382
1812.5000000000000 2 2 4
1 1822.3570294621184 99.122265330432938
1937.5000000000000 2 2 4
1 1829.5610175152431 100.17494948265983
2050.0000000000000 2 2 4
1 1834.2719328260130 102.60084485669347
2125.0000000000000 1 3 4
1 1816.4077682722136 97.519934342603875
2162.5000000000000 1 3 4
1 1817.4091190331949 97.770510088165381
2181.0000000000000 1 3 4
1 1818.1440819604177 98.082041053879919
2190.0000000000000 1 3 4
1 1818.1833720757670 98.008146528399948
2196.5000000000000 0 4 4
1 1800.6639213303226 91.302661619427823
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2150.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2175.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2187.0000000000000 K
next job: 4 MD duplicate(s) at 2193.0000000000000 K
next job: 4 MD duplicate(s) at 2193.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
2100, 2100, 4
Adaptive temp step = 100
2100
2100, 2100, 4
Adaptive temp step = 100
2100
2150, 2150, 4
Adaptive temp step = 100
2150
2150, 2150, 4
Adaptive temp step = 100
2150
2175, 2175, 4
Adaptive temp step = 100
2175
2175, 2175, 4
Adaptive temp step = 100
2175
2187, 2187, 4
Adaptive temp step = 100
2187
2187, 2187, 4
Adaptive temp step = 100
2187
2193, 2193, 4
Adaptive temp step = 100
2193
2193, 2193, 4
Adaptive temp step = 100
2193
2200, 2200, 4
Adaptive temp step = 100
2200
1375, 1375, 8
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1400 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 414.067830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1500 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -453.669023
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1600 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4395.296880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1700 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -374.331108
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 85 folders
Wrote phase_pred.csv
Label counts:
solid = 44
liquid = 41
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 7 | 1 | 8
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2187 | 3 | 5 | 8
2193 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1842.70 K
Uncertainty = 90.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1842.8268349697134 90.553035899666696
500 1 0 1
1000 4 0 4
1250 4 0 4
1375 7 1 8
1500 3 1 4
1625 4 4 8
1750 6 2 8
1875 1 3 4
2000 6 2 8
2100 1 3 4
2150 1 3 4
2175 2 6 8
2187 3 5 8
2193 1 3 4
2200 0 8 8
current fit
1 1842.8268349697134 90.553035899666696
possibilities:
current fit
1 1842.3210211684061 90.148126444191917
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 -7.540109 0.129565 1007.197175 15.807292 -559.155628 -0.00000194 down 4.760e-07
1000/2 -7.522945 0.129099 1003.577270 15.746917 -2620.228963 -0.00000043 down 4.070e-07
1000/3 -7.540005 0.130185 1012.022199 15.683301 276.263251 -0.00000079 down 3.380e-07
1000/4 -7.542160 0.127734 992.968213 15.745724 -4693.792627 -0.00000045 down 1.080e-06
1250/1 -7.472747 0.162242 1261.219315 16.161969 -1541.105930 -0.00000183 down 4.810e-07
1250/2 -7.468022 0.161351 1254.298060 16.458191 -5240.518125 -0.00000062 down 6.100e-07
1250/3 -7.479536 0.160586 1248.351445 16.109086 -8281.730105 -0.00000031 down 1.010e-06
1250/4 -7.470991 0.161982 1259.204775 16.280993 4226.961781 -0.00000053 down 3.960e-07
1375/1 -7.385986 0.177165 1377.225695 16.680655 -44.192778 -0.00000216 down 3.360e-07
1375/2 -7.417506 0.179037 1391.780515 16.886632 -804.664737 0.00000074 up 7.140e-07
1375/3 -7.409633 0.177909 1383.016010 16.462497 -1099.158759 -0.00000625 down 1.900e-06
1375/4 -7.445562 0.178236 1385.557275 16.264162 -10876.139115 -0.00000297 down 3.530e-06
1375/5 -7.395888 0.176999 1375.936900 16.578340 -4427.053090 -0.00000195 down 1.100e-07
1375/6 -7.415749 0.176329 1370.727250 16.729540 -5419.282496 -0.00000217 down 1.130e-07
1375/7 -7.398868 0.176539 1372.365615 16.285265 -2989.487302 -0.00000295 down 1.450e-06
1375/8 -7.422292 0.179290 1393.750920 16.294438 -4054.354387 -0.00000168 down 1.920e-07
1500/1 -7.400105 0.195080 1516.495180 16.583025 -1637.142634 -0.00000339 down 3.320e-06
1500/2 -7.401138 0.192586 1497.106895 16.472562 -4885.358927 -0.00000217 down 1.100e-07
1500/3 -7.411602 0.197379 1534.368710 16.445451 479.810032 -0.00000817 down 2.440e-06
1500/4 -7.362057 0.192137 1493.619735 16.787297 -2155.136403 -0.00000533 down 2.300e-06
1625/1 -7.396065 0.208586 1621.483965 16.587853 -2919.851979 -0.00000080 down 1.470e-07
1625/2 -7.350871 0.207215 1610.828800 16.918556 -842.032913 -0.00000343 down 5.510e-06
1625/3 -7.371132 0.205878 1600.433300 17.211625 -1436.541334 -0.00000090 down 3.790e-06
1625/4 -7.313600 0.206996 1609.124590 17.471634 -4696.809148 -0.00000385 down 2.100e-06
1625/5 -7.381038 0.207863 1615.865815 16.867062 -1018.420416 -0.00000989 down 4.040e-06
1625/6 -7.323916 0.208041 1617.250100 16.783136 2862.084612 -0.00000106 down 1.030e-06
1625/7 -7.351066 0.213958 1663.247615 16.933241 451.138479 -0.00000833 down 5.150e-06
1625/8 -7.339336 0.208488 1620.726160 17.102460 -5572.393919 -0.00000259 down 4.800e-07
1750/1 -7.333293 0.224369 1744.179310 17.204891 1702.402266 -0.00000345 down 2.750e-06
1750/2 -7.350713 0.222989 1733.448545 17.259527 -1344.822218 -0.00000321 down 3.700e-06
1750/3 -7.305246 0.224098 1742.071665 17.401461 1125.153853 -0.00000091 down 2.420e-07
1750/4 -7.300548 0.226924 1764.041280 17.498934 -2976.901179 -0.00000020 down 7.010e-07
1750/5 -7.394409 0.226427 1760.179035 16.871436 590.540110 -0.00000486 down 2.170e-07
1750/6 -7.326104 0.226130 1757.872615 17.317159 -1116.090062 -0.00000488 down 4.410e-06
1750/7 -7.316666 0.227902 1771.641655 17.705928 -3841.845708 -0.00001330 down 1.260e-08
1750/8 -7.312168 0.223599 1738.196980 17.479019 -1299.665724 -0.00000585 down 1.780e-06
1875/1 -7.324608 0.238255 1852.128920 17.187292 -309.492106 0.00000007 up 3.330e-06
1875/2 -7.295049 0.239378 1860.858145 17.595117 2992.089255 -0.00000317 down 4.390e-07
1875/3 -7.321126 0.243141 1890.109445 17.141457 -5981.993112 -0.00000279 down 6.340e-06
1875/4 -7.283385 0.242288 1883.475275 17.419776 -165.073580 -0.00000042 down 7.600e-06
2000/1 -7.288068 0.257168 1999.148230 17.157013 -315.544446 -0.00000310 down 5.780e-07
2000/2 -7.258918 0.259237 2015.230160 17.765709 1876.234770 -0.00000700 down 1.110e-06
2000/3 -7.271702 0.260166 2022.456435 17.723486 3162.148145 -0.00001154 down 2.250e-06
2000/4 -7.281626 0.259236 2015.227670 17.384507 4433.080999 -0.00000316 down 2.520e-06
2000/5 -7.249036 0.257489 2001.648250 17.775152 2311.551524 -0.00000255 down 1.300e-05
2000/6 -7.257952 0.256665 1995.238955 17.703864 225.557052 -0.00000520 down 7.580e-06
2000/7 -7.237460 0.256192 1991.565565 17.816635 3335.838573 -0.00000689 down 1.700e-06
2000/8 -7.264394 0.258798 2011.820355 17.995998 1358.406273 -0.00000842 down 2.540e-06
2100/1 -7.224079 0.269045 2091.479415 17.943055 -1858.301257 -0.00000353 down 3.940e-06
2100/2 -7.257067 0.274820 2136.374215 17.779085 -6121.738995 -0.00000855 down 1.260e-05
2100/3 -7.239690 0.268602 2088.030645 17.907270 -2435.767568 -0.00000119 down 6.100e-06
2100/4 -7.280788 0.274986 2137.664325 17.585463 -3119.313285 -0.00000476 down 7.670e-07
2150/1 -7.226894 0.279806 2175.132765 17.812988 -1248.960631 -0.00000008 down 2.690e-05
2150/2 -7.229780 0.275600 2142.433060 18.025378 -1271.175809 -0.00000315 down 2.070e-06
2150/3 -7.229888 0.278261 2163.123750 18.054356 5347.561061 -0.00000615 down 2.770e-05
2150/4 -7.261225 0.277856 2159.975565 18.275927 2868.182910 -0.00000741 down 5.890e-06
2175/1 -7.237153 0.280641 2181.625400 18.045640 5604.912858 -0.00000731 down 5.240e-07
2175/2 -7.199149 0.280914 2183.747725 18.160779 -3481.034236 -0.00000376 down 5.050e-06
2175/3 -7.255711 0.278565 2165.484760 17.847864 -4693.361974 -0.00000441 down 7.140e-06
2175/4 -7.222585 0.279763 2174.799335 18.361959 -962.384603 -0.00000774 down 6.960e-06
2175/5 -7.240960 0.280449 2180.129885 18.041346 -200.896043 -0.00000213 down 7.140e-06
2175/6 -7.194038 0.274915 2137.111225 18.149773 1520.668700 0.00000155 up 1.280e-06
2175/7 -7.175289 0.282250 2194.129085 18.362767 4324.125656 -0.00000608 down 3.130e-06
2175/8 -7.212265 0.274971 2137.545460 18.401765 4321.848424 -0.00001070 down 1.600e-05
2187/1 -7.224136 0.280147 2177.781985 18.033857 2718.558958 -0.00000470 down 1.310e-05
2187/2 -7.228679 0.283383 2202.940465 18.241362 -1255.885156 -0.00000946 down 6.470e-06
2187/3 -7.178219 0.281128 2185.408085 18.349599 2139.728476 -0.00000335 down 4.280e-07
2187/4 -7.235633 0.280958 2184.085365 17.944517 -6477.655962 -0.00000611 down 2.270e-06
2187/5 -7.232908 0.279185 2170.306810 18.082923 1304.384810 -0.00000518 down 2.100e-05
2187/6 -7.238720 0.283681 2205.257055 17.888591 -218.506976 -0.00000776 down 1.760e-07
2187/7 -7.230318 0.281084 2185.062695 18.075770 -3702.211839 -0.00000207 down 7.440e-06
2187/8 -7.249148 0.277697 2158.737000 17.845272 -251.068740 -0.00000678 down 8.830e-06
2193/1 -7.245258 0.282730 2197.857900 17.957334 -5038.533454 -0.00000764 down 3.240e-06
2193/2 -7.300147 0.283683 2205.272640 17.576079 -1686.434399 -0.00000840 down 9.180e-06
2193/3 -7.223603 0.287419 2234.312740 18.223165 -1942.862971 -0.00000699 down 9.590e-08
2193/4 -7.222573 0.284165 2209.017080 18.544717 4486.632443 -0.00000139 down 1.310e-05
2200/1 -7.165562 0.283885 2206.842340 18.097982 4781.750326 0.00000273 up 6.920e-06
2200/2 -7.218080 0.282796 2198.377595 18.209169 -2408.298436 -0.00001326 down 5.010e-06
2200/3 -7.242302 0.285414 2218.727140 18.122034 856.383301 -0.00000709 down 4.070e-06
2200/4 -7.244209 0.285504 2219.422860 17.861822 311.475436 -0.00000863 down 7.640e-06
2200/5 -7.214947 0.284903 2214.753020 17.809903 2918.722927 -0.00000129 down 3.820e-06
2200/6 -7.223685 0.287984 2238.700875 17.998584 -3083.436669 -0.00000799 down 5.760e-06
2200/7 -7.182395 0.282118 2193.102560 18.430373 2791.878960 -0.00000148 down 3.700e-06
2200/8 -7.169315 0.285325 2218.030060 18.346613 4051.636913 -0.00000386 down 6.270e-06
500/1 -7.627184 0.063208 491.360272 15.521327 -558.926431 0.00000023 up 1.570e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out
Collected 85 folders
Wrote phase_pred.csv
Label counts:
solid = 44
liquid = 41
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1250 | 4 | 0 | 4
1375 | 7 | 1 | 8
1500 | 3 | 1 | 4
1625 | 4 | 4 | 8
1750 | 6 | 2 | 8
1875 | 1 | 3 | 4
2000 | 6 | 2 | 8
2100 | 1 | 3 | 4
2150 | 1 | 3 | 4
2175 | 2 | 6 | 8
2187 | 3 | 5 | 8
2193 | 1 | 3 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1842.04 K
Uncertainty = 90.24 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/cost_table.out
Collected 197 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 85
Total log files (incl. subruns) = 197
Total wall time = 49:45:31
Total seconds = 179131
Total GPU hours = 49.76
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1842.0403001754757
STD_LMP = 90.2353299866649
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.34825986
PBE_energy_eV_per_atom = -7.34423014
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.36790877
PBE_energy_eV_per_atom = -7.36488720
DH_LMP_raw_PBE = -0.01964892 eV/atom
DH_LMP_PBE = -0.01964892 eV/atom
DH_PBE = -0.02065705 eV/atom
Cp_solid_PBE = 2.45790299e-04 eV/atom/K
Cp_liquid_PBE = 2.54272437e-04 eV/atom/K
Cp_avg_PBE = 2.50031368e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = -0.02065705 eV/atom
MT_PBE = 1936.55043704 K
Yttrium catena-tris(phosphate(V)) - beta
1.0
14.1637201309 0.0000000000 0.0000000000
0.0000000000 6.7027101517 0.0000000000
-6.1461700513 0.0000000000 7.9841929782
Y P O
4 12 36
Direct
0.552900016 0.247600004 0.753000021
0.552900016 0.752399981 0.253000021
0.052900016 0.747600019 0.753000021
0.052900016 0.252399981 0.253000021
0.705399990 0.101199999 0.588999987
0.705399990 0.898800015 0.088999987
0.205399990 0.601199985 0.588999987
0.205399990 0.398800015 0.088999987
0.798200011 0.419499993 0.492199987
0.798200011 0.580500007 0.992200017
0.298200011 0.919499993 0.492199987
0.298200011 0.080500007 0.992200017
0.898400009 0.099500000 0.409999996
0.898400009 0.900500000 0.909999967
0.398400009 0.599500000 0.409999996
0.398400009 0.400500000 0.909999967
0.768100023 0.286500007 0.586199999
0.768100023 0.713500023 0.086199999
0.268100023 0.786499977 0.586199999
0.268100023 0.213499993 0.086199999
0.812500000 0.267500013 0.386999995
0.812500000 0.732499957 0.886999965
0.312500000 0.767500043 0.386999995
0.312500000 0.232499987 0.886999965
0.809599996 0.986599982 0.248600006
0.809599996 0.013400000 0.748600006
0.309599996 0.486600012 0.248600006
0.309599996 0.513400018 0.748600006
0.619700015 0.162900001 0.614400029
0.619700015 0.837100029 0.114400029
0.119700015 0.662899971 0.614400029
0.119700015 0.337099999 0.114400029
0.668699980 0.974500000 0.449400008
0.668699980 0.025500000 0.949400008
0.168699980 0.474500000 0.449400008
0.168699980 0.525500000 0.949400008
0.912899971 0.512099981 0.616400003
0.912899971 0.487900019 0.116400003
0.412899971 0.012099981 0.616400003
0.412899971 0.987900019 0.116400003
0.694700003 0.541899979 0.376599997
0.694700003 0.458100021 0.876600027
0.194700003 0.041899979 0.376599997
0.194700003 0.958100021 0.876600027
0.936900020 0.973299980 0.554099977
0.936900020 0.026699999 0.054099977
0.436900020 0.473300010 0.554099977
0.436900020 0.526700020 0.054099977
0.988099992 0.186800003 0.400599986
0.988099992 0.813199997 0.900599957
0.488099992 0.686800003 0.400599986
0.488099992 0.313199997 0.900599957
No output files have been received yet.