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:
5.6758074700000005 8.0268046500000008 6.5538585600000001
2.8379037500000006 -8.0268046500000008 8.1923232000000006
10.405647050000001 -2.6756015500000001 -4.9153939199999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.815 11.815 11.815 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002
6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002
4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
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/projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
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 = -6607.264420
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23392.632800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 8150.971880
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6607.264830
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 751.607245
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 22768.359400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -37760.110900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -7984.319480
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 22768.350300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6710.202075
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 16032.301590
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -43176.262400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -14454.286780
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 16032.009810
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 472.665360
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 29263.695300
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -28879.225100
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -1318.128210
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6620.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.4740665422642
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 36359.421160
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -21542.252500
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 3423.962010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9726.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.8871270667460
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 84406.832500
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 24864.024400
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = 5863.028105
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = -36068.540900
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 5
Current scale = 1.0412500000000005
Pressure = -12744.651647
New scale = 1.0362500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12754.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12777.480922080504
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 63019.549660
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = 44838.291300
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -11410.547180
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 12015.272480
Step reduced to 0.0025
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = 14943.406560
New scale = 1.0562500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15705.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15745.271969115545
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 57175.255200
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 24914.046700
New scale = 1.0762500000000006
==============================
Iteration 3
Current scale = 1.0762500000000006
Pressure = 13688.749100
New scale = 1.0862500000000006
==============================
Iteration 4
Current scale = 1.0862500000000006
Pressure = -12370.882937
Step reduced to 0.005
New scale = 1.0812500000000007
==============================
Iteration 5
Current scale = 1.0812500000000007
Pressure = -2312.456720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20897.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20857.289129413544
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 24395.808160
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 949.042390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20716.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20703.478320449020
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = -3186.137358
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 15193.423301
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -29347.327200
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -5523.554450
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 9871.166320
Step reduced to 0.0025
New scale = 1.0587500000000007
==============================
Iteration 5
Current scale = 1.0587500000000007
Pressure = 3017.879700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -3316.445085
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -1607.337020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 8550.258490
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = -32460.613840
Step reduced to 0.005
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = -12883.009395
New scale = 1.0662500000000008
==============================
Iteration 4
Current scale = 1.0662500000000008
Pressure = -1307.395241
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -1357.917732
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4449.40 K
Uncertainty = 284.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4447.9809548705007 280.72454055630664
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 3 1 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -38311.633600
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -11687.519359
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = -15146.686620
New scale = 1.043750000000001
==============================
Iteration 4
Current scale = 1.043750000000001
Pressure = 32191.336550
Step reduced to 0.0025
New scale = 1.046250000000001
==============================
Iteration 5
Current scale = 1.046250000000001
Pressure = 6714.805570
New scale = 1.048750000000001
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 1
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4468.56 K
Uncertainty = 177.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4467.5959595873692 177.17009627957532
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 3 1 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -40.841472
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -2938.696844
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = 13388.900000
New scale = 1.058750000000001
==============================
Iteration 2
Current scale = 1.058750000000001
Pressure = -26494.505230
Step reduced to 0.005
New scale = 1.053750000000001
==============================
Iteration 3
Current scale = 1.053750000000001
Pressure = -19745.598370
New scale = 1.0487500000000012
==============================
Iteration 4
Current scale = 1.0487500000000012
Pressure = 1796.015305
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4479.90 K
Uncertainty = 111.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4479.2315688539184 112.49387266168637
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 3 1 4
4800 0 4 4
5200 0 1 1
current fit
1 4479.2315688539184 112.49387266168637
possibilities:
current fit
0 4479.2315688539184 112.49387266168637
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 -10.405522 0.129811 1008.076521 12.853745 -471.328146 -0.00000034 down 5.110e-09
1500/1 -10.339999 0.197231 1531.645560 12.981279 1263.424051 -0.00000128 down 1.080e-08
2000/1 -10.267548 0.260792 2025.243825 13.141934 446.510347 -0.00000197 down 8.970e-08
2800/1 -10.136957 0.360331 2798.242950 13.455043 -444.952743 -0.00000043 down 8.020e-08
3600/1 -9.965534 0.466018 3618.982370 13.836512 7443.601300 -0.00001200 down 1.710e-07
4000/1 -9.805488 0.515257 4001.357085 14.242254 2318.188618 -0.00001144 down 1.810e-07
4000/2 -9.783754 0.516774 4013.138490 14.329026 4694.086082 -0.00001515 down 1.130e-07
4000/3 -9.725650 0.513922 3990.990165 14.485547 -1614.178948 -0.00000821 down 1.270e-07
4000/4 -9.748176 0.514099 3992.368375 14.477050 -6793.280240 -0.00001562 down 2.410e-07
4400/1 -9.457732 0.569354 4421.463595 15.273404 -5230.948695 -0.00000032 down 1.770e-07
4400/2 -9.479766 0.561354 4359.332655 15.292531 -14952.242652 -0.00000698 down 3.360e-07
4400/3 -9.477888 0.573660 4454.899435 15.238324 -8637.341750 -0.00000255 down 6.590e-07
4400/4 -9.018950 0.563493 4375.948325 16.042606 24724.216617 0.00005972 up 9.280e-05
4800/1 -8.887903 0.612446 4756.102390 16.740861 13292.847405 0.00001812 up 1.340e-04
4800/2 -8.919213 0.614944 4775.504010 16.456410 26964.533570 0.00002068 up 8.470e-05
4800/3 -8.889970 0.620039 4815.070660 16.848917 6661.482126 0.00001172 up 1.250e-04
4800/4 -8.911872 0.619930 4814.219675 16.717948 13118.720209 0.00001367 up 1.650e-04
500/1 -10.469956 0.064091 497.711629 12.699261 235.238426 -0.00000031 down 6.940e-10
5200/1 -8.810543 0.664518 5160.484765 17.223066 6147.500084 0.00001257 up 1.770e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4479.97 K
Uncertainty = 112.28 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/cost_table.out
Collected 81 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 81
Total wall time = 20:13:53
Total seconds = 72833
Total GPU hours = 20.23
====================================
/projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
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/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4480.01 K
Uncertainty = 112.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4479.7666736067549 112.40803131049755
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 3 1 4
4800 0 4 4
5200 0 1 1
current fit
1 4479.7666736067549 112.40803131049755
possibilities:
current fit
0 4479.7666736067549 112.40803131049755
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4600, 4600, 4
Adaptive temp step = 100
4600
Start running job (temp, id) 4600 1000 ...
Using closest available scale or default: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 1881.302490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1100 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 6979.194310
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = -5850.194669
Step reduced to 0.005
New scale = 1.0637500000000009
==============================
Iteration 3
Current scale = 1.0637500000000009
Pressure = 6760.912500
Step reduced to 0.0025
New scale = 1.0662500000000008
==============================
Iteration 4
Current scale = 1.0662500000000008
Pressure = -17185.497687
Step reduced to 0.00125
New scale = 1.0650000000000008
==============================
Iteration 5
Current scale = 1.0650000000000008
Pressure = -19373.503170
New scale = 1.0637500000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1200 ...
Using scale from current temperature folder: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = 1252.989680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1300 ...
Using scale from current temperature folder: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = 14976.182540
New scale = 1.0737500000000009
==============================
Iteration 2
Current scale = 1.0737500000000009
Pressure = -9442.641670
Step reduced to 0.005
New scale = 1.068750000000001
==============================
Iteration 3
Current scale = 1.068750000000001
Pressure = 17288.185940
Step reduced to 0.0025
New scale = 1.071250000000001
==============================
Iteration 4
Current scale = 1.071250000000001
Pressure = -17112.342470
Step reduced to 0.00125
New scale = 1.070000000000001
==============================
Iteration 5
Current scale = 1.070000000000001
Pressure = -14943.545573
New scale = 1.068750000000001
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 8300.358800
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = -22180.196590
Step reduced to 0.005
New scale = 1.0637500000000009
==============================
Iteration 3
Current scale = 1.0637500000000009
Pressure = -6157.853900
New scale = 1.058750000000001
==============================
Iteration 4
Current scale = 1.058750000000001
Pressure = 19965.044530
Step reduced to 0.0025
New scale = 1.061250000000001
==============================
Iteration 5
Current scale = 1.061250000000001
Pressure = -740.832000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = -1186.692860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = -3401.804454
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = 6659.100620
New scale = 1.071250000000001
==============================
Iteration 2
Current scale = 1.071250000000001
Pressure = -19972.541879
Step reduced to 0.005
New scale = 1.066250000000001
==============================
Iteration 3
Current scale = 1.066250000000001
Pressure = -6906.626291
New scale = 1.0612500000000011
==============================
Iteration 4
Current scale = 1.0612500000000011
Pressure = -3898.902872
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 5 | 3 | 8
4600 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4414.40 K
Uncertainty = 50.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4414.4184998316068 50.625739550339709
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 5 3 8
4600 0 4 4
4800 0 4 4
5200 0 1 1
current fit
1 4414.4184998316068 50.625739550339709
possibilities:
current fit
0 4414.4184998316068 50.625739550339709
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4600, 4600, 4
Adaptive temp step = 100
4600
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0487500000000012
==============================
Iteration 1
Current scale = 1.0487500000000012
Pressure = 11853.481700
New scale = 1.0587500000000012
==============================
Iteration 2
Current scale = 1.0587500000000012
Pressure = -2386.653421
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0587500000000012
==============================
Iteration 1
Current scale = 1.0587500000000012
Pressure = -18135.280323
Step reduced to 0.005
New scale = 1.0537500000000013
==============================
Iteration 2
Current scale = 1.0537500000000013
Pressure = 11987.281700
Step reduced to 0.0025
New scale = 1.0562500000000012
==============================
Iteration 3
Current scale = 1.0562500000000012
Pressure = -23866.358130
Step reduced to 0.00125
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = -11439.855990
New scale = 1.0537500000000013
==============================
Iteration 5
Current scale = 1.0537500000000013
Pressure = -9833.806489
New scale = 1.0525000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0525000000000013
==============================
Iteration 1
Current scale = 1.0525000000000013
Pressure = -1877.234225
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0525000000000013
==============================
Iteration 1
Current scale = 1.0525000000000013
Pressure = 10358.648910
New scale = 1.0625000000000013
==============================
Iteration 2
Current scale = 1.0625000000000013
Pressure = -3445.789200
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.0612500000000011
==============================
Iteration 1
Current scale = 1.0612500000000011
Pressure = 17098.716700
New scale = 1.0712500000000011
==============================
Iteration 2
Current scale = 1.0712500000000011
Pressure = -6695.153460
Step reduced to 0.005
New scale = 1.0662500000000013
==============================
Iteration 3
Current scale = 1.0662500000000013
Pressure = -15911.765140
New scale = 1.0612500000000014
==============================
Iteration 4
Current scale = 1.0612500000000014
Pressure = 9031.150520
Step reduced to 0.0025
New scale = 1.0637500000000013
==============================
Iteration 5
Current scale = 1.0637500000000013
Pressure = -134.992350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.0637500000000013
==============================
Iteration 1
Current scale = 1.0637500000000013
Pressure = -11918.044430
Step reduced to 0.005
New scale = 1.0587500000000014
==============================
Iteration 2
Current scale = 1.0587500000000014
Pressure = 11140.990070
Step reduced to 0.0025
New scale = 1.0612500000000014
==============================
Iteration 3
Current scale = 1.0612500000000014
Pressure = -11869.602699
Step reduced to 0.00125
New scale = 1.0600000000000014
==============================
Iteration 4
Current scale = 1.0600000000000014
Pressure = 18760.727000
Step reduced to 0.000625
New scale = 1.0606250000000015
==============================
Iteration 5
Current scale = 1.0606250000000015
Pressure = 4989.728130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.0606250000000015
==============================
Iteration 1
Current scale = 1.0606250000000015
Pressure = -4900.336979
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0606250000000015
==============================
Iteration 1
Current scale = 1.0606250000000015
Pressure = -5913.104960
Step reduced to 0.005
New scale = 1.0556250000000016
==============================
Iteration 2
Current scale = 1.0556250000000016
Pressure = 10778.013400
Step reduced to 0.0025
New scale = 1.0581250000000015
==============================
Iteration 3
Current scale = 1.0581250000000015
Pressure = 16910.360000
New scale = 1.0606250000000015
==============================
Iteration 4
Current scale = 1.0606250000000015
Pressure = -109.615513
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0606250000000015
==============================
Iteration 1
Current scale = 1.0606250000000015
Pressure = 21028.725900
New scale = 1.0706250000000015
==============================
Iteration 2
Current scale = 1.0706250000000015
Pressure = -12646.640830
Step reduced to 0.005
New scale = 1.0656250000000016
==============================
Iteration 3
Current scale = 1.0656250000000016
Pressure = -6499.347240
New scale = 1.0606250000000017
==============================
Iteration 4
Current scale = 1.0606250000000017
Pressure = -6620.371479
New scale = 1.0556250000000018
==============================
Iteration 5
Current scale = 1.0556250000000018
Pressure = 25194.934600
Step reduced to 0.0025
New scale = 1.0581250000000018
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0581250000000018
==============================
Iteration 1
Current scale = 1.0581250000000018
Pressure = 12899.175240
New scale = 1.0681250000000018
==============================
Iteration 2
Current scale = 1.0681250000000018
Pressure = -8246.518708
Step reduced to 0.005
New scale = 1.0631250000000019
==============================
Iteration 3
Current scale = 1.0631250000000019
Pressure = 3489.302720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.0631250000000019
==============================
Iteration 1
Current scale = 1.0631250000000019
Pressure = -14856.377680
Step reduced to 0.005
New scale = 1.058125000000002
==============================
Iteration 2
Current scale = 1.058125000000002
Pressure = 6767.214500
Step reduced to 0.0025
New scale = 1.060625000000002
==============================
Iteration 3
Current scale = 1.060625000000002
Pressure = -3516.594270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.060625000000002
==============================
Iteration 1
Current scale = 1.060625000000002
Pressure = 3655.035670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4200 | 4 | 0 | 4
4400 | 6 | 10 | 16
4600 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4375.57 K
Uncertainty = 32.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4375.2847747253445 33.160064522502552
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4200 4 0 4
4400 6 10 16
4600 0 4 4
4800 0 4 4
5200 0 1 1
current fit
1 4375.2847747253445 33.160064522502552
possibilities:
current fit
0 4375.2847747253445 33.160064522502552
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 -10.405522 0.129811 1008.076521 12.853745 -471.328146 -0.00000034 down 5.110e-09
1500/1 -10.339999 0.197231 1531.645560 12.981279 1263.424051 -0.00000128 down 1.080e-08
2000/1 -10.267548 0.260792 2025.243825 13.141934 446.510347 -0.00000197 down 8.970e-08
2800/1 -10.136957 0.360331 2798.242950 13.455043 -444.952743 -0.00000043 down 8.020e-08
3600/1 -9.965534 0.466018 3618.982370 13.836512 7443.601300 -0.00001200 down 1.710e-07
4000/1 -9.805488 0.515257 4001.357085 14.242254 2318.188618 -0.00001144 down 1.810e-07
4000/2 -9.783754 0.516774 4013.138490 14.329026 4694.086082 -0.00001515 down 1.130e-07
4000/3 -9.725650 0.513922 3990.990165 14.485547 -1614.178948 -0.00000821 down 1.270e-07
4000/4 -9.748176 0.514099 3992.368375 14.477050 -6793.280240 -0.00001562 down 2.410e-07
4200/1 -9.546910 0.540454 4197.034020 14.998925 -141.548492 -0.00000682 down 1.040e-06
4200/2 -9.633038 0.540765 4199.446270 14.794239 -3538.075880 -0.00001138 down 2.640e-07
4200/3 -9.577792 0.544106 4225.392205 15.149581 -23779.283140 -0.00001277 down 5.290e-08
4200/4 -9.657847 0.543836 4223.296745 14.588128 6356.155870 -0.00001643 down 2.290e-07
4400/1 -9.457732 0.569354 4421.463595 15.273404 -5230.948695 -0.00000032 down 1.770e-07
4400/10 -8.993539 0.565723 4393.262775 16.306129 17566.956425 0.00003310 up 7.620e-05
4400/11 -9.026977 0.570799 4432.682125 16.094435 27220.942000 0.00004262 up 7.470e-05
4400/12 -9.027725 0.556738 4323.490120 15.754201 37715.435800 0.00005793 up 6.400e-05
4400/13 -9.438429 0.573344 4452.443885 15.357746 -2765.877929 -0.00000103 down 4.920e-07
4400/14 -9.177752 0.557346 4328.213995 15.616734 21796.930305 0.00002949 up 3.880e-05
4400/15 -9.022252 0.565956 4395.072575 16.061687 24814.928705 0.00004458 up 6.430e-05
4400/16 -9.075934 0.553370 4297.336905 15.904914 23243.875178 0.00004286 up 4.540e-05
4400/2 -9.479766 0.561354 4359.332655 15.292531 -14952.242652 -0.00000698 down 3.360e-07
4400/3 -9.477888 0.573660 4454.899435 15.238324 -8637.341750 -0.00000255 down 6.590e-07
4400/4 -9.018950 0.563493 4375.948325 16.042606 24724.216617 0.00005972 up 9.280e-05
4400/5 -9.568407 0.565078 4388.253700 15.023539 -10875.570605 -0.00001498 down 1.110e-07
4400/6 -9.019899 0.566971 4402.960220 16.056080 23426.666040 0.00004314 up 8.120e-05
4400/7 -9.448136 0.561991 4364.282175 15.253070 -10312.940530 -0.00000627 down 1.700e-06
4400/8 -9.012578 0.566404 4398.556210 16.170325 15337.948930 0.00004049 up 8.090e-05
4400/9 -9.415158 0.563252 4374.073575 15.288958 3730.678526 0.00000011 up 3.610e-06
4600/1 -8.964106 0.587967 4566.002240 16.273011 18591.578641 0.00003405 up 1.160e-04
4600/2 -8.945587 0.585617 4547.756735 16.443076 20243.772010 0.00002475 up 9.000e-05
4600/3 -8.931969 0.590473 4585.465780 16.698142 9720.737805 0.00001855 up 9.140e-05
4600/4 -8.971082 0.592679 4602.599210 16.316872 22216.787227 0.00002678 up 1.050e-04
4800/1 -8.887903 0.612446 4756.102390 16.740861 13292.847405 0.00001812 up 1.340e-04
4800/2 -8.919213 0.614944 4775.504010 16.456410 26964.533570 0.00002068 up 8.470e-05
4800/3 -8.889970 0.620039 4815.070660 16.848917 6661.482126 0.00001172 up 1.250e-04
4800/4 -8.911872 0.619930 4814.219675 16.717948 13118.720209 0.00001367 up 1.650e-04
500/1 -10.469956 0.064091 497.711629 12.699261 235.238426 -0.00000031 down 6.940e-10
5200/1 -8.810543 0.664518 5160.484765 17.223066 6147.500084 0.00001257 up 1.770e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4200 | 4 | 0 | 4
4400 | 6 | 10 | 16
4600 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4375.52 K
Uncertainty = 32.92 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/cost_table.out
Collected 161 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 39
Total log files (incl. subruns) = 161
Total wall time = 43:17:27
Total seconds = 155847
Total GPU hours = 43.29
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 4375.519773749373
STD_LMP = 32.92272720379056
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.60211197
PBE_energy_eV_per_atom = -11.05809844
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.06450712
PBE_energy_eV_per_atom = -10.56192646
DH_LMP_raw_PBE = 0.53760485 eV/atom
DH_LMP_PBE = 0.49249754 eV/atom
DH_PBE = 0.45106468 eV/atom
Cp_solid_PBE = 2.36101636e-04 eV/atom/K
Cp_liquid_PBE = 3.27739683e-04 eV/atom/K
Cp_avg_PBE = 2.81920660e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.49617198 eV/atom
MT_PBE = 4007.41573947 K
Hf1 C1 1.0 2.8379037400000002 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.