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:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = 577.519390
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 = 26299.806700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28942.557000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1698.474423
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 = 90910.529400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 14283.760810
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 15112.016110
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -22742.467370
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -41703.663600
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 38329.389800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -1889.296590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 6609.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.7642079217421
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 49551.753480
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 2190.828840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 10827.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10802.618910786205
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 20840.662200
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -15373.687900
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 465.236349
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 10892.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10853.055420252165
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -971.052560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1171.178967
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3564.682680
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 47.046170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 130.852270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -1289.474800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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
2000 | 3 | 1 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2179.62 K
Uncertainty = 10424.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2179.6195114000002 10407.060852385288
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 1 3 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 2600.0000000000000 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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -12114.013862
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 7861.759030
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -16330.719020
Step reduced to 0.00125
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = -2545.698435
Converged!
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 15898.197900
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -25761.437560
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -13841.362940
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 9757.159030
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = -5779.650120
Step reduced to 0.00125
New scale = 1.0362500000000006
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 6276.713840
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -23849.013541
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -12476.800881
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 6189.903532
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 1989.686260
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 0 | 1
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2202.99 K
Uncertainty = 10337.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2202.9876729000002 10324.471613848036
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 1 0 1
2400 1 3 4
2600 0 1 1
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: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -11679.073699
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 14527.241380
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 9760.290140
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -12880.203880
Step reduced to 0.00125
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = -3464.981758
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: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 3114.211500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 7626.536940
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = -34987.890600
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -12623.160999
New scale = 1.0362500000000008
==============================
Iteration 4
Current scale = 1.0362500000000008
Pressure = 5427.541250
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 5
Current scale = 1.0387500000000007
Pressure = 1867.605381
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = -9407.357972
Step reduced to 0.005
New scale = 1.0337500000000008
==============================
Iteration 2
Current scale = 1.0337500000000008
Pressure = 12456.533587
Step reduced to 0.0025
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = 10090.829630
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = -4209.699880
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 3490.923320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 4398.107330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 1795.894037
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2220.02 K
Uncertainty = 10178.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2220.0233518183004 10189.960940592327
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 2 2 4
2400 1 3 4
2600 1 3 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -2542.063982
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -4687.153309
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 3063.625420
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 106.607170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 10674.135180
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -31750.540980
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -10904.805650
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -2342.591440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 12994.789110
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -21494.355180
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -10296.468117
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 5308.285702
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = 167.971150
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
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 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2189.47 K
Uncertainty = 198.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2188.9937581129307 197.53806762725543
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 1 3 4
2800 0 4 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: 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 304.664140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -656.124610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 4600.635160
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
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2207.19 K
Uncertainty = 137.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2207.9823939870193 137.68634595045543
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 1 3 4
2800 0 4 4
current fit
1 2207.9823939870193 137.68634595045543
possibilities:
current fit
1 2207.5446570499962 137.34999258969614
possibilities:
500.00000000000000 2 0 2
1 2207.0723672460040 137.41047923885898
1000.0000000000000 2 0 2
1 2208.1068531398209 137.15799273007948
1000.0000000000000 2 0 2
1 2207.3703288233878 137.06253541458571
1500.0000000000000 2 0 2
1 2208.0693153932048 131.99926805575149
1500.0000000000000 2 0 2
1 2208.2803253745869 132.68889655044316
1750.0000000000000 8 0 8
1 2219.7989941773390 117.13977265136124
1750.0000000000000 7 1 8
1 2198.1881494348927 162.11646058206466
1875.0000000000000 6 2 8
1 2202.6780865875317 140.13485443705727
1875.0000000000000 7 1 8
1 2232.5946645360914 116.21714504185800
2000.0000000000000 6 2 8
1 2216.4753133585223 129.13190430456254
2000.0000000000000 5 3 8
1 2175.9332759003132 139.33106598712146
2200.0000000000000 4 4 8
1 2206.9067999683589 126.05377252350173
2200.0000000000000 4 4 8
1 2207.1091765742303 126.60273096363919
2400.0000000000000 2 6 8
1 2188.6623982576352 115.91536610648220
2400.0000000000000 3 5 8
1 2243.4423978786035 145.20497042825895
2600.0000000000000 2 6 8
1 2208.6156277461273 125.97671868305727
2600.0000000000000 1 7 8
1 2164.3344151998053 101.22733932185216
2800.0000000000000 0 8 8
1 2175.2133273257541 104.46783605015611
750.00000000000000 4 0 4
1 2207.9025766785835 136.85457867885447
1250.0000000000000 4 0 4
1 2206.8294590863534 130.18074521241832
1625.0000000000000 4 0 4
1 2212.7192028553000 120.67098384376790
1812.5000000000000 3 1 4
1 2198.7525648901928 149.26574981411426
1937.5000000000000 3 1 4
1 2208.5538177618064 134.78075912364099
2100.0000000000000 2 2 4
1 2189.3812053399761 128.23111324282775
2300.0000000000000 1 3 4
1 2173.9325055887662 112.91077092200457
2500.0000000000000 1 3 4
1 2199.9836872002147 119.94856173824566
2700.0000000000000 0 4 4
1 2171.3733459405707 103.04998079885715
=== 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: 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 3586.429671
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 2363.689708
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 1804.877710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -892.050038
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 1 | 7 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2165.11 K
Uncertainty = 101.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2164.8492245092548 101.43088440757981
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 1 7 8
2800 0 4 4
current fit
1 2164.8492245092548 101.43088440757981
possibilities:
current fit
1 2165.1422796732750 101.50960527791285
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 -8.108356 0.129875 1008.489069 10.696117 -1167.492766 -0.00000017 down 2.080e-08 Pm (6)
1500/1 -7.921705 0.192117 1491.805065 11.251513 4609.168161 -0.00000263 down 4.660e-07
1750/1 -7.876963 0.226854 1761.544550 11.365242 2421.837471 -0.00000524 down 1.210e-06 P1 (1)
1750/2 -7.894978 0.226654 1759.992130 11.337705 6323.929765 -0.00000769 down 1.100e-07 P1 (1)
1750/3 -7.878728 0.226971 1762.452555 11.384012 5331.607235 -0.00000595 down 8.550e-07 P1 (1)
1750/4 -7.885239 0.227163 1763.941420 11.349941 6000.724750 -0.00000657 down 1.840e-06 P1 (1)
1875/1 -7.858107 0.241658 1876.497975 11.445541 9425.555844 -0.00000507 down 2.870e-06 P1 (1)
1875/2 -7.842696 0.241714 1876.932475 11.500255 9147.318115 -0.00000392 down 1.250e-06 P1 (1)
1875/3 -7.835869 0.243438 1890.323295 11.498762 3128.951963 -0.00000302 down 3.040e-06 P1 (1)
1875/4 -7.851334 0.240987 1871.287645 11.440103 7437.827072 -0.00000539 down 7.250e-07 P1 (1)
2000/1 -7.859174 0.262847 2041.031290 11.451172 -3375.159774 -0.00000870 down 7.600e-07 P1 (1)
2000/2 -7.825508 0.256927 1995.066135 11.562611 8539.721215 -0.00000350 down 1.080e-06 P1 (1)
2000/3 -7.853972 0.257243 1997.514650 11.415142 7118.611558 -0.00000596 down 3.280e-07 P1 (1)
2000/4 -7.804676 0.259527 2015.250365 11.613497 9408.368349 -0.00000283 down 4.340e-06 P1 (1)
2200/1 -7.799210 0.281580 2186.493545 11.561088 5933.364131 -0.00000713 down 1.270e-06 P1 (1)
2200/2 -7.782619 0.279912 2173.546895 11.634607 5658.113467 -0.00000131 down 5.230e-06 P1 (1)
2200/3 -7.816961 0.284889 2212.188945 11.511825 7916.375348 -0.00000676 down 6.540e-06 P1 (1)
2200/4 -7.775491 0.281890 2188.899285 11.636175 13876.714025 -0.00000174 down 2.670e-06 P1 (1)
2400/1 -7.761327 0.308995 2399.373780 11.680655 7987.658884 -0.00000348 down 4.890e-06 P1 (1)
2400/2 -7.756506 0.315850 2452.602015 11.709426 3657.440802 -0.00000446 down 4.300e-06 P1 (1)
2400/3 -7.759804 0.309212 2401.064490 11.686544 5118.002870 -0.00000321 down 4.050e-06 P1 (1)
2400/4 -7.745748 0.306497 2379.975110 11.765121 -583.221532 -0.00000454 down 2.890e-06 P1 (1)
2600/1 -7.708041 0.336255 2611.051425 11.865210 -921.145955 -0.00000509 down 4.740e-06 P1 (1)
2600/2 -7.698247 0.341275 2650.035165 11.960062 -5726.748740 -0.00000543 down 1.110e-06 P1 (1)
2600/3 -7.653429 0.338725 2630.231090 11.998038 8304.577836 0.00000452 up 1.400e-05 P1 (1)
2600/4 -7.711045 0.334222 2595.268755 11.819309 4916.398050 -0.00000055 down 8.230e-06 P1 (1)
2600/5 -7.714477 0.338669 2629.797515 11.825343 2224.342628 -0.00000372 down 4.390e-06 P1 (1)
2600/6 -7.685765 0.331838 2576.753250 11.961830 -2575.562521 -0.00000209 down 7.890e-06 P1 (1)
2600/7 -7.663038 0.333820 2592.143585 11.983249 6064.420069 0.00000458 up 1.200e-05 P1 (1)
2600/8 -7.704438 0.336369 2611.938680 11.858133 4081.824081 -0.00000243 down 9.990e-06 P1 (1)
2800/1 -7.620248 0.362600 2815.627090 12.168695 -3236.105851 -0.00000019 down 2.450e-05 P1 (1)
2800/2 -7.606961 0.359918 2794.794580 12.187737 2815.918489 0.00000511 up 1.700e-05 P1 (1)
2800/3 -7.589338 0.357407 2775.297065 12.222262 -2715.201529 0.00000769 up 1.480e-05 P1 (1)
2800/4 -7.651530 0.362851 2817.572290 12.016051 -56.819673 -0.00000211 down 2.340e-05 P1 (1)
500/1 -8.167792 0.064233 498.775639 10.532543 -892.505255 0.00000023 up 3.690e-09 Pm (6)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 1 | 7 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2165.01 K
Uncertainty = 101.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/cost_table.out
Collected 109 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 109
Total wall time = 29:08:11
Total seconds = 104891
Total GPU hours = 29.14
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2165.005985349443
STD_LMP = 101.17771699936837
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.82325748
PBE_energy_eV_per_atom = -7.61667932
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.80265938
PBE_energy_eV_per_atom = -7.58912310
DH_LMP_raw_PBE = 0.02059810 eV/atom
DH_LMP_PBE = 0.00772278 eV/atom
DH_PBE = 0.01468090 eV/atom
Cp_solid_PBE = 2.31792180e-04 eV/atom/K
Cp_liquid_PBE = 2.51032455e-04 eV/atom/K
Cp_avg_PBE = 2.41412318e-04 eV/atom/K
DeltaT_PBE = 53.33 K
DH_raw_PBE = 0.02755622 eV/atom
MT_PBE = 4115.64876714 K
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.