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/766664ea-0b25-414b-b6c5-15f937bd9262/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 = 2672.792907
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 = 32314.313800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3536.920711
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 22773.414600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -2511.721477
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8303.442060
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -13831.948770
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -4497.240436
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/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 = 7274.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7258.5721695914526
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -7080.196547
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 5332.701640
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -1556.642045
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7278.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7272.7351996229254
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -6810.130021
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 3664.020330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7009.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7007.1890228255388
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== 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
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 5865.166280
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -15948.866800
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -6191.163188
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 5865.164550
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = 43.086562
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 = 190.974645
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 = -2325.483339
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 581.940297
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -5796.332040
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 6909.603560
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 1148.547026
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1343.038809
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1640.85 K
Uncertainty = 114.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1641.5802104105840 114.67518055484295
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== 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 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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5051.436681
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 7909.462390
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 633.594956
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 2877.861408
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 3129.612123
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
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1617.78 K
Uncertainty = 6845.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1617.7836255000000 6837.9708700596848
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10649.325880
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -14434.098200
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -2295.767942
Converged!
Now running full trajectory...
Completed!
==============================
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
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/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
1250 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1610.28 K
Uncertainty = 6840.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1610.2806863764999 6857.0106028540877
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 4169.782091
Converged!
Now running full trajectory...
Completed!
==============================
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
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1611.67 K
Uncertainty = 6174.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1611.6728203690000 6159.5516714424139
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 2501.490280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 4366.570747
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 2375.465884
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1597.92 K
Uncertainty = 6789.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1597.9165935000001 6797.6176347280998
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -464.993061
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 524.650403
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1106.136244
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
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
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1592.70 K
Uncertainty = 5038.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1592.6987426199039 5004.2045303078748
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
current fit
1 1592.6987426199039 5004.2045303078748
possibilities:
current fit
1 1592.6987426199039 5033.0445506075484
possibilities:
500.00000000000000 2 0 2
1 1592.6987426199039 4819.0167941991513
1000.0000000000000 2 0 2
1 1591.9843421872001 4494.9528271745721
1000.0000000000000 2 0 2
1 1591.9843421872001 4500.6548512060017
1250.0000000000000 8 0 8
1 1694.4453645445094 252.07844502019194
1250.0000000000000 7 1 8
1 1576.3682745200001 6419.3907576189285
1375.0000000000000 6 2 8
1 1579.4000945297450 5153.6296731085386
1375.0000000000000 7 1 8
1 1725.4140463078786 305.63027067286828
1500.0000000000000 6 2 8
1 1598.0820043643300 4864.6307652892947
1500.0000000000000 6 2 8
1 1598.0820043643300 4845.2766254741628
1625.0000000000000 6 2 8
1 1635.1963429394082 5265.4329017703740
1625.0000000000000 3 5 8
1 1557.8218943398315 80.349823147093588
1750.0000000000000 0 8 8
1 1575.8469502548089 70.285282656967595
1750.0000000000000 3 5 8
1 1682.8510710000000 6372.0468470784554
2000.0000000000000 0 2 2
1 1686.0323615684226 265.09000469840788
750.00000000000000 4 0 4
1 1594.7352400092250 992.42337109527523
1125.0000000000000 4 0 4
1 1709.3077235530457 299.33722662698068
1312.5000000000000 3 1 4
1 1575.6872506537998 5405.2629185436890
1437.5000000000000 3 1 4
1 1586.2086820548200 4952.1799904078807
1562.5000000000000 3 1 4
1 1612.1576323251202 5030.4474163197983
1687.5000000000000 1 3 4
1 1632.2245278196526 155.58477412600735
1875.0000000000000 0 4 4
1 1588.4714679808749 73.834536095797091
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2797.591354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1686.62 K
Uncertainty = 266.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1686.7857120100218 266.48966571289924
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 2 2
current fit
1 1686.7857120100218 266.48966571289924
possibilities:
current fit
1 1685.4891107632684 263.58210855276536
possibilities:
500.00000000000000 2 0 2
1 1679.9550884285081 249.22850474776143
1000.0000000000000 2 0 2
1 1662.4502005612608 200.72724650105863
1000.0000000000000 2 0 2
1 1660.2109064935851 197.32365546714126
1250.0000000000000 8 0 8
1 1633.8699094067856 116.37536778585603
1250.0000000000000 7 1 8
1 1570.6084006604322 5060.8131815348779
1375.0000000000000 6 2 8
1 1773.5094611372313 494.56758376420424
1375.0000000000000 7 1 8
1 1643.8055450743398 117.90865516986281
1500.0000000000000 6 2 8
1 1696.9860765328294 260.12628109737068
1500.0000000000000 6 2 8
1 1695.7659610898334 258.52372208973190
1625.0000000000000 6 2 8
1 1627.8766767683626 4222.6581302634822
1625.0000000000000 3 5 8
1 1551.9263547002629 68.925854114425448
1750.0000000000000 0 8 8
1 1572.2821057276199 65.317694911566193
1750.0000000000000 3 5 8
1 1654.9302854580001 6230.4315628056538
2000.0000000000000 0 4 4
1 1605.1845860551962 88.490619550087644
750.00000000000000 4 0 4
1 1653.6849565621906 178.77890986518511
1125.0000000000000 4 0 4
1 1634.7450532633436 127.82092031831523
1312.5000000000000 3 1 4
1 1565.4334900057797 4370.7129308554950
1437.5000000000000 3 1 4
1 1695.9946263282347 283.87316747919544
1562.5000000000000 3 1 4
1 1761.7968078346348 388.41117229009024
1687.5000000000000 1 3 4
1 1603.4211925297875 93.378386448299764
1875.0000000000000 0 4 4
1 1584.5486608778215 68.334483936565974
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3404.501420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -929.922110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/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
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1605.14 K
Uncertainty = 88.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1605.1003548098799 88.694350136426081
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 4 4
current fit
1 1605.1003548098799 88.694350136426081
possibilities:
current fit
1 1605.6056378507167 89.084915730881718
possibilities:
500.00000000000000 2 0 2
1 1605.2612460364678 88.620401307909177
1000.0000000000000 2 0 2
1 1604.5014733179123 87.026717713251045
1000.0000000000000 2 0 2
1 1605.3314373846601 87.260400568769569
1250.0000000000000 8 0 8
1 1606.9532957320582 76.465274145856512
1250.0000000000000 7 1 8
1 1612.7751025367481 150.76109780989745
1375.0000000000000 6 2 8
1 1600.3269175603220 98.515829757692515
1375.0000000000000 7 1 8
1 1615.4710184003893 74.076944470635524
1500.0000000000000 6 2 8
1 1614.0587740429164 84.054321710620798
1500.0000000000000 6 2 8
1 1614.4190606631439 84.424976805216090
1625.0000000000000 6 2 8
1 1652.3757351766064 102.71543442099230
1625.0000000000000 3 5 8
1 1546.7814572641673 60.929037430870210
1750.0000000000000 0 8 8
1 1568.1987201231386 60.294531625710448
1750.0000000000000 3 5 8
1 1755.2596900663523 287.62374990584431
2000.0000000000000 0 8 8
1 1585.5130814002719 65.790148674944334
750.00000000000000 4 0 4
1 1604.2283138199466 86.675829357776792
1125.0000000000000 4 0 4
1 1604.8455402480836 80.877780510078949
1312.5000000000000 3 1 4
1 1601.7123898801465 116.02573688559922
1437.5000000000000 3 1 4
1 1604.4858100105205 88.149006871134162
1562.5000000000000 3 1 4
1 1629.5765515112107 86.865246866438653
1687.5000000000000 1 3 4
1 1588.1886124452892 69.405573087969600
1875.0000000000000 0 4 4
1 1579.1788876100459 63.172092910600874
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 8 MD duplicate(s) at 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 8
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3040.130120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1500 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1989.903437
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1600 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4126.011410
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/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
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 6 | 6
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1581.03 K
Uncertainty = 68.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1581.1230896508969 68.643476329134288
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 6 6
2000 0 4 4
current fit
1 1581.1230896508969 68.643476329134288
possibilities:
current fit
1 1581.3251750952079 68.718314338488696
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 -7.723059 0.129253 1006.936454 17.653540 386.101049 -0.00000092 down 3.240e-07
1250/1 -7.691076 0.161901 1261.276945 17.765182 2697.634844 -0.00000023 down 3.180e-07
1250/2 -7.689383 0.158220 1232.603245 17.738381 3572.594082 0.00000003 up 2.110e-07
1250/3 -7.690319 0.159439 1242.098240 17.715069 5768.647975 -0.00000094 down 2.950e-07
1250/4 -7.692400 0.161508 1258.218550 17.699240 5790.426535 -0.00000269 down 4.380e-07
1375/1 -7.674780 0.178606 1391.418990 17.782626 5449.932835 -0.00000321 down 3.850e-07
1375/2 -7.675982 0.180662 1407.436325 17.811670 1982.788294 -0.00000169 down 8.440e-07
1375/3 -7.649683 0.175246 1365.240615 17.885276 2708.695755 -0.00000413 down 4.930e-06
1375/4 -7.669853 0.174412 1358.743290 17.788827 5911.235135 -0.00000038 down 8.230e-07
1500/1 -7.656381 0.193537 1507.740065 17.831377 5951.403545 -0.00000127 down 3.290e-07
1500/2 -7.557490 0.194866 1518.092485 18.295083 -2726.647305 0.00000061 up 4.800e-05
1500/3 -7.650048 0.191096 1488.720040 17.895104 3468.181038 -0.00000199 down 2.540e-06
1500/4 -7.654564 0.193542 1507.775340 17.872338 4187.196695 -0.00000651 down 2.480e-07
1625/1 -7.633964 0.208953 1627.837050 17.989096 2909.865020 -0.00000177 down 7.310e-07
1625/2 -7.535837 0.209978 1635.822335 18.391202 -1858.021433 -0.00000153 down 4.450e-05
1625/3 -7.632650 0.205458 1600.608320 17.917931 7158.633390 -0.00000057 down 3.880e-07
1625/4 -7.633637 0.208391 1623.457455 17.959144 4673.889721 -0.00000538 down 5.410e-07
1750/1 -7.507678 0.224147 1746.205165 18.434895 2082.105860 0.00000158 up 6.630e-05
1750/2 -7.505723 0.227874 1775.237575 18.428375 752.090580 0.00000086 up 8.550e-05
1750/3 -7.505426 0.224824 1751.477080 18.473116 -1283.544818 0.00000222 up 5.540e-05
1750/4 -7.505886 0.222889 1736.400660 18.501067 -1904.966704 0.00000249 up 5.830e-05
1750/5 -7.507263 0.223501 1741.169725 18.511921 -2953.214343 0.00000142 up 4.470e-05
1750/6 -7.513211 0.225386 1755.855220 18.451770 -1479.236895 0.00000190 up 4.910e-05
2000/1 -7.463100 0.256420 1997.625430 18.668287 -661.576126 0.00000190 up 5.200e-05
2000/2 -7.467827 0.256422 1997.636245 18.661750 -687.129314 -0.00000092 down 7.740e-05
2000/3 -7.467057 0.257544 2006.376885 18.661449 -1507.150198 -0.00000050 down 8.290e-05
2000/4 -7.467756 0.258152 2011.118750 18.676555 -3279.399807 0.00000084 up 7.440e-05
500/1 -7.817479 0.063818 497.166730 17.196065 187.074036 0.00000010 up 2.590e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 6 | 6
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1581.38 K
Uncertainty = 68.46 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 73
Total wall time = 35:03:42
Total seconds = 126222
Total GPU hours = 35.06
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1581.3833608731984
STD_LMP = 68.46059024671682
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.66302553
PBE_energy_eV_per_atom = -7.60035694
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.58642569
PBE_energy_eV_per_atom = -7.51795568
DH_LMP_raw_PBE = 0.07659984 eV/atom
DH_LMP_PBE = 0.05914665 eV/atom
DH_PBE = 0.06494807 eV/atom
Cp_solid_PBE = 1.63046111e-04 eV/atom/K
Cp_liquid_PBE = 2.90736912e-04 eV/atom/K
Cp_avg_PBE = 2.26891512e-04 eV/atom/K
DeltaT_PBE = 76.92 K
DH_raw_PBE = 0.08240126 eV/atom
MT_PBE = 1736.49392430 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.