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:
-5.1365851399999993 -7.2642264000000001 5.9312104000000003
-2.5682911000000002 7.2642264000000001 7.4140189700000008
-9.4170705600000009 2.4214088000000000 -4.4484137700000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.693 10.693 10.693 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002
-6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002
5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
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 = 38778.863300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1211.378145
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 29261.035500
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -6246.748720
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 11254.709480
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 2119.102916
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 34860.740800
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -2052.882592
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 28085.070600
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -2882.723920
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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 = 6621.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.1037520155933
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 35176.851600
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 8404.165454
New scale = 1.0575
==============================
Iteration 3
Current scale = 1.0575
Pressure = -15434.064660
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = -5413.934760
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = 8404.208146
Step reduced to 0.0025
New scale = 1.0500000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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 = 9715.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.5296800250871
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 66410.529900
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 44062.276120
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 22574.113900
New scale = 1.0800000000000003
==============================
Iteration 4
Current scale = 1.0800000000000003
Pressure = 1602.264685
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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 = 12757.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12798.925167534226
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: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 85401.220500
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 98534.418760
New scale = 1.1000000000000003
==============================
Iteration 3
Current scale = 1.1000000000000003
Pressure = 65415.324900
New scale = 1.1100000000000003
==============================
Iteration 4
Current scale = 1.1100000000000003
Pressure = 55836.445700
New scale = 1.1200000000000003
==============================
Iteration 5
Current scale = 1.1200000000000003
Pressure = 42191.903700
New scale = 1.1300000000000003
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
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/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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 = 12774.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12741.079288294686
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: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 95737.113900
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 81295.626840
New scale = 1.1000000000000003
==============================
Iteration 3
Current scale = 1.1000000000000003
Pressure = 75890.263300
New scale = 1.1100000000000003
==============================
Iteration 4
Current scale = 1.1100000000000003
Pressure = 54509.335300
New scale = 1.1200000000000003
==============================
Iteration 5
Current scale = 1.1200000000000003
Pressure = 47080.532500
New scale = 1.1300000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17729.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17721.533553801561
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 0 1 1
=== Find next job to run ===
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: 1.1300000000000003
==============================
Iteration 1
Current scale = 1.1300000000000003
Pressure = 12679.250250
New scale = 1.1400000000000003
==============================
Iteration 2
Current scale = 1.1400000000000003
Pressure = 9459.722580
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 3440.555310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17727.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17739.683315483460
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 5970.407470
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = -5226.281740
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 3
Current scale = 1.0850000000000004
Pressure = 7746.683986
Step reduced to 0.0025
New scale = 1.0875000000000004
==============================
Iteration 4
Current scale = 1.0875000000000004
Pressure = 2169.806950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = 343.058870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = 4008.762630
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 2054.472110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 9488.603470
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 8849.295930
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 7752.970800
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 1746.716200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 7622.770370
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 19169.395600
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 3470.064710
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
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/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 3 | 1 | 4
4000 | 0 | 3 | 3
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3655.48 K
Uncertainty = 14786.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3655.4843488635006 14769.590288873949
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 3 3
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -20626.329200
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -11536.376410
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = -4722.095610
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 6062.388788
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 10782.750700
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 12453.133264
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = -830.177490
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3668.54 K
Uncertainty = 182.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3668.7352048099447 184.61378388385759
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = -3998.416568
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = -11716.173350
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -630.506890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 5219.751680
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -16562.657929
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -2477.154865
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3680.10 K
Uncertainty = 114.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.8402967887878 113.60121083284673
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.8402967887878 113.60121083284673
possibilities:
current fit
0 3679.8402967887878 113.60121083284673
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 -5.846778 0.129091 1002.488761 10.121702 1032.492010 -0.00000003 down 1.020e-08
1500/1 -5.772977 0.194825 1512.959250 10.407097 233.587104 0.00000034 up 6.750e-08
2000/1 -5.693333 0.262013 2034.724845 10.738802 -1453.455090 -0.00000018 down 1.600e-07
2800/1 -5.532342 0.356891 2771.530010 11.410412 -1183.868961 0.00000356 up 2.280e-08
3200/1 -5.437271 0.412828 3205.920170 11.879912 -1543.932399 -0.00000181 down 3.670e-08
3200/2 -5.437960 0.413218 3208.946325 11.883963 -2367.309802 -0.00000195 down 5.770e-08
3200/3 -5.429676 0.402439 3125.239655 11.849961 2490.323868 0.00000278 up 1.320e-07
3200/4 -5.432806 0.409573 3180.642150 11.900132 -1124.701595 -0.00000230 down 2.440e-07
3600/1 -5.308612 0.455789 3539.541165 12.400697 10454.984890 0.00001103 up 2.090e-06
3600/2 -5.296646 0.467997 3634.350335 12.636808 3312.891364 0.00000447 up 1.110e-06
3600/3 -5.299881 0.460395 3575.313110 12.554893 6003.354769 0.00000354 up 6.560e-07
3600/4 -5.202342 0.452516 3514.123495 12.891551 28408.991115 0.00001884 up 9.740e-06
4000/1 -4.946141 0.518298 4024.977490 15.672620 18574.240035 0.00000525 up 2.160e-04
4000/2 -4.942004 0.513530 3987.947635 15.671976 17070.109870 0.00000628 up 2.980e-04
4000/3 -4.943453 0.513854 3990.462655 15.630477 17745.363530 0.00000625 up 2.150e-04
4000/4 -4.941735 0.510898 3967.503885 15.689395 15392.203310 0.00000521 up 2.370e-04
4400/1 -4.884653 0.565461 4391.230775 15.405857 30392.971300 0.00001300 up 2.140e-04
500/1 -5.915297 0.064790 503.143701 9.880894 -1748.170728 -0.00000008 down 4.330e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.28 K
Uncertainty = 113.50 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 69
Total wall time = 59:11:34
Total seconds = 213094
Total GPU hours = 59.19
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.2811749062007
STD_LMP = 113.49724482341726
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.35758171
PBE_energy_eV_per_atom = -5.32551631
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.98751341
PBE_energy_eV_per_atom = -4.96414812
DH_LMP_raw_PBE = 0.37006830 eV/atom
DH_LMP_PBE = 0.20522314 eV/atom
DH_PBE = 0.19652303 eV/atom
Cp_solid_PBE = 2.00332658e-04 eV/atom/K
Cp_liquid_PBE = 4.14064867e-04 eV/atom/K
Cp_avg_PBE = 3.00498986e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.36136819 eV/atom
MT_PBE = 3523.30381830 K
Mg1 O1 1.0 2.5682920600000001 -0.0000000000000000 1.4828045900000000 0.8560976800000000 2.4214088000000000 1.4828045900000000 -0.0000000100000000 -0.0000000000000000 2.9656071900000001 Mg O 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Mg 0.5000000000000000 0.5000000000000000 0.5000000000000000 O
No output files have been received yet.