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:
-7.3447990000000001 -7.9330369999999997 1.5117130000000003
5.4240290000000000 -7.9330309999999997 -5.1779539999999997
6.9695330000000002 -3.9656660000000001 8.1260240000000010
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.916 10.916 11.416 77.400 93.425 82.639
In UNIT-cell, number of atoms: 4 6 total: 10
Inverse Matrix is:
-6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002
-6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002
2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002
In SUPER-cell, number of atoms: 60 90 total: 150
POSCAR_STRCT atoms = 150
Accepted radius = 11 with 150 atoms
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/data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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 = 1802.559576
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 31184.634100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25398.281900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1765.308906
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 43186.471300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -7914.679390
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 20157.391050
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -1369.744112
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 117759.104300
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 32718.402800
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 47553.013200
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = 22044.728200
New scale = 1.0525000000000002
==============================
Iteration 5
Current scale = 1.0525000000000002
Pressure = 86.286760
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/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 = 6611.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.2216081405259
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 59384.069700
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 52235.059800
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 28659.275900
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 9730.456800
New scale = 1.0925000000000002
==============================
Iteration 5
Current scale = 1.0925000000000002
Pressure = 11483.195900
New scale = 1.1025000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10823.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.003510593000
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 44565.537900
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 16810.663180
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 5967.616090
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = -14478.305580
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = -5468.847130
New scale = 1.0725000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10882.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10881.751593038192
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 20884.453700
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -11754.422000
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -12523.102080
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -19381.753330
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 6489.741960
Step reduced to 0.0025
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 10790.511810
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -18645.484230
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 12625.829890
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -6533.841990
Step reduced to 0.00125
New scale = 1.0562500000000006
==============================
Iteration 5
Current scale = 1.0562500000000006
Pressure = -7652.782860
New scale = 1.0550000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -6389.180970
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 12987.131931
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -2519.908700
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -6674.576010
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = 13813.319690
Step reduced to 0.0025
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 15493.239580
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = 8583.389700
New scale = 1.0750000000000004
==============================
Iteration 5
Current scale = 1.0750000000000004
Pressure = 2229.866160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -6313.390350
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = 2732.418730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -1138.019743
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2103.59 K
Uncertainty = 321.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2104.1329060198759 322.65631961648143
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -78729.492800
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -53776.748300
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -50986.696400
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 6262.341675
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = -42872.324860
Step reduced to 0.00125
New scale = 1.038750000000001
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: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 24621.533500
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = 2721.469090
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2048.27 K
Uncertainty = 103.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.5877100628391 103.25055572370441
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
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: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -13855.689500
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -218.079420
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 7739.492420
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -10674.972350
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = 3911.091560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -9088.530280
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = -5978.191290
New scale = 1.057500000000001
==============================
Iteration 3
Current scale = 1.057500000000001
Pressure = 20711.029120
Step reduced to 0.0025
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = 17077.871700
New scale = 1.0625000000000009
==============================
Iteration 5
Current scale = 1.0625000000000009
Pressure = 19335.860600
New scale = 1.0650000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = 1413.453138
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2032.10 K
Uncertainty = 51.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2032.0068642653539 52.139295552828912
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
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 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -19255.600186
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 13758.682810
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 4074.356351
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -14663.216046
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = 292.988450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 20293.990300
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 9076.995087
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -34073.835591
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = -41512.719900
New scale = 1.0500000000000012
==============================
Iteration 5
Current scale = 1.0500000000000012
Pressure = -204.434070
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.57 K
Uncertainty = 44.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2037.7159263998681 44.197903195706431
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2037.7159263998681 44.197903195706431
possibilities:
current fit
0 2037.7159263998681 44.197903195706431
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 -7.348322 0.129086 1001.991598 9.007367 499.090096 0.00000001 up 6.650e-09 P1 (1)
1500/1 -7.276802 0.194820 1512.231540 9.157257 2720.715851 -0.00000032 down 3.480e-08 P1 (1)
1750/1 -7.225215 0.228325 1772.309280 9.141213 34603.565650 -0.00001210 down 1.250e-07 P1 (1)
1875/1 -7.104649 0.241435 1874.071695 10.151022 -19954.171435 -0.00000135 down 5.730e-07 P1 (1)
1875/2 -7.068395 0.238065 1847.912590 10.740859 -2124.051200 0.00000218 up 1.090e-07 P1 (1)
1875/3 -7.136657 0.244552 1898.266745 9.712950 1739.608976 -0.00000664 down 1.490e-06 P1 (1)
1875/4 -7.093160 0.241179 1872.079545 10.434617 2364.358975 0.00000101 up 4.590e-07 P1 (1)
2000/1 -7.046235 0.258985 2010.296240 11.081312 19221.743602 0.00000281 up 1.610e-06 P1 (1)
2000/2 -7.062426 0.254243 1973.488130 10.665874 5543.691260 0.00000155 up 1.790e-06 P1 (1)
2000/3 -7.038807 0.259517 2014.423340 10.886110 12691.251640 0.00000199 up 5.570e-06 P1 (1)
2000/4 -7.065716 0.253686 1969.161825 10.806258 -2131.624020 0.00000129 up 5.600e-08 P1 (1)
2200/1 -6.998420 0.281641 2186.157815 11.360371 16117.294470 0.00000102 up 6.820e-06 P1 (1)
2200/2 -6.992207 0.281692 2186.553335 11.870185 6653.600031 -0.00000021 down 7.270e-06 P1 (1)
2200/3 -6.992584 0.281796 2187.359980 11.549074 15548.806873 0.00000194 up 1.070e-05 P1 (1)
2200/4 -7.010033 0.285277 2214.383790 11.052117 21514.912035 0.00000055 up 3.110e-06 P1 (1)
2400/1 -6.927284 0.310621 2411.103230 11.928999 13004.724163 0.00000676 up 2.550e-05 P1 (1)
2400/2 -6.942088 0.310884 2413.148525 12.179945 10959.549730 0.00000221 up 2.240e-05 P1 (1)
2400/3 -6.952913 0.313300 2431.896805 12.013538 13112.040960 -0.00000267 down 1.940e-05 P1 (1)
2400/4 -6.945283 0.310215 2407.957845 12.087591 18525.381195 -0.00000027 down 2.480e-05 P1 (1)
2800/1 -6.830532 0.356374 2766.249795 12.683070 8600.520408 0.00000311 up 4.380e-05 P1 (1)
500/1 -7.417633 0.064652 501.838761 8.871112 -1982.543839 0.00000001 up 8.870e-09 P-1 (2)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.62 K
Uncertainty = 44.32 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/cost_table.out
Collected 93 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 93
Total wall time = 29:17:06
Total seconds = 105426
Total GPU hours = 29.29
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2037.6173481669919
STD_LMP = 44.32245394051747
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.08118614
PBE_energy_eV_per_atom = -7.09093514
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.00780853
PBE_energy_eV_per_atom = -7.01733964
DH_LMP_raw_PBE = 0.07337761 eV/atom
DH_LMP_PBE = 0.01232562 eV/atom
DH_PBE = 0.01254351 eV/atom
Cp_solid_PBE = 2.26257603e-04 eV/atom/K
Cp_liquid_PBE = 3.01352202e-04 eV/atom/K
Cp_avg_PBE = 2.63804903e-04 eV/atom/K
DeltaT_PBE = 231.43 K
DH_raw_PBE = 0.07359550 eV/atom
MT_PBE = 2073.63807432 K
Al4 O6 1.0 4.2567729999999999 0.0003410000000000 2.9480670000000000 1.5445100000000000 3.9666869999999999 2.9480659999999999 0.0004970000000000 0.0003390000000000 5.1779560000000000 Al O 4 6 direct 0.6479040000000000 0.6479030000000000 0.6479030000000000 Al 0.8520970000000000 0.8520970000000000 0.8520970000000000 Al 0.1479040000000000 0.1479030000000000 0.1479030000000000 Al 0.3520970000000000 0.3520960000000000 0.3520960000000000 Al 0.4438550000000000 0.0561450000000000 0.7500010000000000 O 0.9438550000000000 0.2500010000000000 0.5561450000000000 O 0.0561440000000000 0.7500000000000000 0.4438550000000000 O 0.7500010000000000 0.4438560000000000 0.0561440000000000 O 0.2500000000000000 0.5561440000000000 0.9438550000000000 O 0.5561440000000000 0.9438560000000000 0.2499990000000000 O
No output files have been received yet.