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:
-9.1347508400000006 -2.0000000000000000E-008 5.6524885400000002
4.5673733800000003 -7.9109247399999996 5.6524885400000002
4.5673774600000003 7.9109247599999994 5.6524885400000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.742 10.742 10.742 94.858 94.858 94.858
In UNIT-cell, number of atoms: 3 total: 3
Inverse Matrix is:
-7.2981373914153422E-002 3.6490687095457573E-002 3.6490686818695849E-002
1.8819797623176993E-008 -6.3203745483864163E-002 6.3203726664066540E-002
5.8971076363001931E-002 5.8971076363001945E-002 5.8971076363001945E-002
In SUPER-cell, number of atoms: 72 total: 72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps
['Ti']
elements: ['Ti']
counts: [72]
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 = 7155.192140
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18682.966300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5914.921420
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7155.280300
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 471.976213
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20735.755000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -5798.373397
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 7141.737550
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 495.716490
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 16571.108790
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -7023.707740
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 4138.758010
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 18863.028200
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -1634.956230
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7251.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7254.1075200730311
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -9480.990299
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 1692.284139
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6963.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6960.5020255404270
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -5011.778563
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 5661.536406
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 2209.657600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6690.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6704.5282179297046
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 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
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -2813.216746
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -1702.460610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -782.184668
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -6024.163420
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 6036.939350
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 1015.127355
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 5088.035220
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -18093.732000
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -6158.075162
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 4510.620340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -703.921171
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 2 | 2 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1889.42 K
Uncertainty = 6762.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1889.4197294999999 6740.4806452226458
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 2 2 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 1704.911645
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 3414.761693
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -675.893925
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 5767.098440
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -12546.755740
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -2705.792644
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1858.06 K
Uncertainty = 7608.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1858.0599464000002 7604.3673448427799
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -1386.339108
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -4145.358007
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -6052.422390
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 2
Current scale = 1.0225000000000009
Pressure = 6756.588460
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 1500.502512
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -1895.212267
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1869.10 K
Uncertainty = 152.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1869.2500784350993 153.24399652553734
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -4683.711560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -4301.845716
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -3862.536038
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1834.53 K
Uncertainty = 1078.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1834.5292462500001 1077.3569862253385
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 6299.848760
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -17997.754700
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -6470.912040
New scale = 1.0150000000000006
==============================
Iteration 4
Current scale = 1.0150000000000006
Pressure = 6091.280810
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = -84.795639
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = -1230.876088
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = -2755.043471
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1866.67 K
Uncertainty = 121.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1866.9997791510314 121.20277285866072
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 4 4
current fit
1 1866.9997791510314 121.20277285866072
possibilities:
current fit
1 1867.0287240840753 121.07412192702441
possibilities:
500.00000000000000 2 0 2
1 1866.4007428117015 120.00781792646711
1000.0000000000000 2 0 2
1 1864.5614874718576 116.56494230281771
1000.0000000000000 2 0 2
1 1865.1713227709138 116.38701172162806
1500.0000000000000 8 0 8
1 1863.1020157070107 87.864106268506319
1500.0000000000000 7 1 8
1 1913.1926750258667 272.67048764686899
1625.0000000000000 6 2 8
1 1868.0056329309793 134.37610309376777
1625.0000000000000 7 1 8
1 1873.7905423131019 86.284830544405992
1750.0000000000000 6 2 8
1 1879.6180732782186 115.44554496266444
1750.0000000000000 5 3 8
1 1849.1747651646253 120.43511502572508
1875.0000000000000 4 4 8
1 1870.1952426898783 109.95216017733219
1875.0000000000000 4 4 8
1 1870.4476040187842 110.39232998384523
2000.0000000000000 2 6 8
1 1847.1526661829782 86.777978662943099
2000.0000000000000 2 6 8
1 1846.9842441619994 86.189068228542880
2200.0000000000000 0 8 8
1 1831.1106459852376 71.083729496441407
750.00000000000000 4 0 4
1 1864.4698522721776 115.80404867380247
1250.0000000000000 4 0 4
1 1860.4741606647699 98.486297936285951
1562.5000000000000 3 1 4
1 1876.5474412918127 171.67300860653540
1687.5000000000000 3 1 4
1 1869.2404147151981 117.76420072049601
1812.5000000000000 2 2 4
1 1856.2683864713738 107.91884021042644
1937.5000000000000 1 3 4
1 1837.9452146075485 83.494970229838287
2100.0000000000000 0 4 4
1 1824.1157238368503 68.659378426309615
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2100.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2100, 2100, 4
Adaptive temp step = 100
2100
Start running job (temp, id) 2100 1000 ...
Using closest available scale or default: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -2190.612810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1100 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -3288.004232
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1200 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -4510.589892
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2100 1300 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -3152.575273
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2100 | 0 | 4 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1824.53 K
Uncertainty = 68.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1824.5627913146368 69.230360896722104
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 2 2 4
2000 1 3 4
2100 0 4 4
2200 0 4 4
current fit
1 1824.5627913146368 69.230360896722104
possibilities:
current fit
1 1824.4511080801624 68.753728495536109
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 -7.719863 0.131058 1020.997313 17.744134 -548.397061 -0.00000031 down 3.040e-07
1500/1 -7.660326 0.194544 1515.580870 17.912762 3703.425645 -0.00000143 down 2.250e-07
1500/2 -7.655387 0.190422 1483.468385 17.883663 4162.696715 -0.00000260 down 1.430e-07
1500/3 -7.658577 0.192917 1502.910075 17.852571 5974.788670 -0.00000225 down 4.530e-08
1500/4 -7.656988 0.191703 1493.453910 17.846911 6536.509795 -0.00000064 down 3.180e-07
1625/1 -7.642351 0.207219 1614.328495 17.905207 7313.829300 -0.00000116 down 6.230e-07
1625/2 -7.624059 0.208488 1624.212730 18.161574 -4551.950250 -0.00001921 down 3.920e-06
1625/3 -7.640008 0.206992 1612.555130 17.894687 7279.424635 -0.00000146 down 3.510e-07
1625/4 -7.644246 0.210914 1643.111325 17.886657 7369.174485 -0.00000188 down 3.450e-07
1750/1 -7.627010 0.225347 1755.553390 17.974902 5922.186570 -0.00000204 down 1.960e-07
1750/2 -7.504738 0.227038 1768.726630 18.431321 -1746.647655 -0.00000053 down 4.450e-05
1750/3 -7.622897 0.222702 1734.943410 17.976766 6619.530495 -0.00000259 down 3.050e-07
1750/4 -7.623908 0.224955 1752.499930 18.023570 4558.411715 -0.00000456 down 5.070e-07
1875/1 -7.602832 0.238621 1858.965385 18.062913 5563.726065 -0.00000228 down 4.240e-07
1875/2 -7.485115 0.241120 1878.432535 18.524290 -1260.025059 -0.00000299 down 3.950e-05
1875/3 -7.607341 0.242758 1891.189990 18.042426 7230.290810 -0.00000258 down 7.590e-08
1875/4 -7.502253 0.238029 1854.353645 18.490942 -2630.847563 -0.00000447 down 4.610e-05
2000/1 -7.464046 0.261636 2038.262430 18.579643 49.876113 -0.00000137 down 5.380e-05
2000/2 -7.447090 0.255507 1990.510435 18.664935 -2496.495585 0.00000261 up 7.250e-05
2000/3 -7.582236 0.255321 1989.060935 18.203072 2162.091555 -0.00000812 down 2.380e-08
2000/4 -7.453363 0.255642 1991.563325 18.631828 -114.961435 0.00000392 up 6.110e-05
2100/1 -7.441869 0.267317 2082.514450 18.541940 4171.429723 0.00001194 up 8.060e-05
2100/2 -7.427026 0.265172 2065.808995 18.719383 -909.574899 0.00000271 up 1.070e-04
2100/3 -7.432771 0.271330 2113.781855 18.700787 -435.829652 0.00000086 up 7.350e-05
2100/4 -7.427511 0.263778 2054.944055 18.721077 -1312.512162 0.00000003 up 9.780e-05
2200/1 -7.423980 0.283337 2207.319040 18.758888 -1641.409005 -0.00000134 down 8.400e-05
2200/2 -7.421966 0.282072 2197.464610 18.780134 -1652.396159 -0.00000214 down 8.330e-05
2200/3 -7.411842 0.279272 2175.651880 18.823314 -2692.544392 0.00000171 up 7.920e-05
2200/4 -7.405095 0.278770 2171.742730 18.831871 -1239.738584 0.00000214 up 1.020e-04
500/1 -7.819475 0.065256 508.372172 17.359397 -1591.065382 -0.00000012 down 3.290e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2100 | 0 | 4 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1824.43 K
Uncertainty = 69.14 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8b596ad5-5d67-4d14-9852-1096e6f9c364/Ti3/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 86
Total wall time = 11:20:20
Total seconds = 40820
Total GPU hours = 11.34
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1824.4306002515411
STD_LMP = 69.14443278685842
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.61814736
PBE_energy_eV_per_atom = -7.57834858
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.49277477
PBE_energy_eV_per_atom = -7.45687040
DH_LMP_raw_PBE = 0.12537259 eV/atom
DH_LMP_PBE = 0.11788437 eV/atom
DH_PBE = 0.11398996 eV/atom
Cp_solid_PBE = 1.49764499e-04 eV/atom/K
Cp_liquid_PBE = 3.15603594e-04 eV/atom/K
Cp_avg_PBE = 2.24646749e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.12147818 eV/atom
MT_PBE = 1764.15897886 K
Ti3 1.0 4.5673754200000003 0.0000000100000000 0.0000000000000000 -2.2836866900000001 3.9554623699999998 0.0000000000000000 -0.0000000000000000 0.0000000000000000 2.8262442700000001 Ti 3 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ti 0.3333330000000000 0.6666670000000000 0.5000000000000000 Ti 0.6666670000000000 0.3333330000000000 0.5000000000000000 Ti
No output files have been received yet.