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:
2.1450193600000000 6.4937298099999996 9.6240447400000004
3.1972634900000001 -6.5256134899999996 7.2307328700000006
10.687448750000000 1.5941839999999999E-002 -2.5541484800000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.806 10.251 10.988 82.041 90.686 73.650
In UNIT-cell, number of atoms: 2 30 total: 32
Inverse Matrix is:
1.3115265946220752E-002 1.3263644054843014E-002 8.6967447282767354E-002
6.7702870524318989E-002 -8.5840677749560848E-002 1.2091875240411207E-002
5.5301421228375072E-002 5.4963937618928788E-002 -2.7542289752361910E-002
In SUPER-cell, number of atoms: 10 150 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps
['Na', 'B']
elements: ['Na', 'B']
counts: [10, 150]
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 = -3866.412600
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 = 52110.987200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -815.711490
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 = 41936.826900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 14647.803100
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -17999.654570
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -7701.084530
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 14879.169030
Step reduced to 0.0025
New scale = 1.0225000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 29400.348700
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 1332.270481
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 = 7256.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7266.2852817861803
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -5199.656950
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -9367.763910
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 14655.579000
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 8269.489270
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 8738.828460
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 = 6957.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6962.8749988006011
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -3075.672682
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 = 6702.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6705.0283995877180
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -3936.367841
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -3393.089800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2869.361555
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 3714.811750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 3763.176065
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 7117.174180
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -14322.539110
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -4411.625690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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
1750 | 1 | 0 | 1
1875 | 1 | 3 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1832.60 K
Uncertainty = 6921.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1832.6039269999999 6919.8820031791092
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 3 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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -9025.988490
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 14821.732900
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 5418.662390
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 4029.747255
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 898.717410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2974.893070
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -6273.312438
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 5367.097630
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -3495.026100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 1 | 3 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1753.63 K
Uncertainty = 7889.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1753.6256464999999 7880.9625910356017
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 2 4
1875 1 3 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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -14524.171660
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 7350.253960
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -1142.788530
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3144.001160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 14285.743600
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -8673.729749
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -6080.106410
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 15558.455100
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = 4494.500700
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps
['Na', 'B']
elements: ['Na', 'B']
counts: [10, 150]
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/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 1 | 3 | 4
2000 | 1 | 3 | 4
2200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1785.26 K
Uncertainty = 7865.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1785.2645398000002 7828.9247297732791
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 1 3 4
2000 1 3 4
2200 0 2 2
=== 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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 1687.124575
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -5567.169913
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 15421.691590
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -2816.804213
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 2219.477316
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
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -1255.844640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2257.312937
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 1 | 3 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1798.00 K
Uncertainty = 83.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1798.2731043925526 84.003523668139394
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
1875 1 3 4
2000 1 3 4
2200 0 4 4
current fit
1 1798.2731043925526 84.003523668139394
possibilities:
current fit
1 1798.6778714960083 83.188097518671526
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 -6.130892 0.129294 1003.400456 8.279736 6929.592422 -0.00000175 down 2.250e-07
1500/1 -6.139283 0.193260 1499.811050 8.191095 13468.972940 -0.00001452 down 1.940e-07
1625/1 -6.036642 0.211489 1641.279260 8.472613 -5351.053772 -0.00000679 down 1.700e-06
1625/2 -6.032531 0.212682 1650.535355 8.539214 -9765.051298 -0.00000890 down 5.520e-07
1625/3 -6.109489 0.210211 1631.359775 8.299233 1678.227611 -0.00001836 down 1.700e-06
1625/4 -6.078702 0.211736 1643.195950 8.270641 8396.109647 -0.00000891 down 1.730e-06
1750/1 -6.079121 0.224914 1745.467215 8.248286 13761.034870 -0.00000897 down 2.200e-06
1750/2 -5.987956 0.223646 1735.624145 8.519627 -2962.844899 -0.00000997 down 4.080e-06
1750/3 -6.013970 0.226145 1755.016755 8.522922 -4049.321150 -0.00000642 down 4.340e-06
1750/4 -6.096095 0.225418 1749.376530 8.313556 4861.313856 -0.00002268 down 1.800e-08
1875/1 -6.080948 0.246973 1916.653925 8.445728 -18129.676430 -0.00002490 down 5.360e-07
1875/2 -5.906105 0.244190 1895.057260 8.780428 -164.683140 -0.00000332 down 9.390e-06
1875/3 -5.958122 0.246518 1913.122805 8.684054 -2776.285272 -0.00001140 down 7.200e-06
1875/4 -5.994778 0.246221 1910.823145 8.605698 -15519.009705 -0.00000883 down 5.210e-06
2000/1 -5.943307 0.260485 2021.515905 8.637966 6389.596972 -0.00000878 down 3.110e-06
2000/2 -5.931390 0.259297 2012.295970 8.719126 -6636.391416 -0.00000573 down 1.670e-06
2000/3 -5.853677 0.256217 1988.394335 8.854236 -2452.571968 0.00000107 up 3.330e-05
2000/4 -5.854437 0.258395 2005.295270 8.949298 -3283.328124 -0.00000356 down 2.980e-05
2200/1 -5.817702 0.280809 2179.244260 8.930077 5470.112024 0.00000408 up 3.420e-05
2200/2 -5.804349 0.281192 2182.213115 9.022682 642.102220 0.00000620 up 4.100e-05
2200/3 -5.755649 0.283433 2199.608940 9.126822 245.508112 0.00000824 up 5.590e-05
2200/4 -5.759488 0.280536 2177.122730 9.034019 4161.739219 0.00000952 up 3.450e-05
500/1 -6.308872 0.064180 498.072738 7.939851 -2522.815195 0.00000004 up 7.650e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 1 | 3 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1798.34 K
Uncertainty = 83.30 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 67
Total wall time = 42:24:26
Total seconds = 152666
Total GPU hours = 42.41
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1798.341634904486
STD_LMP = 83.29876781283971
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.08747018
PBE_energy_eV_per_atom = -6.10211576
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.98705562
PBE_energy_eV_per_atom = -6.00140626
DH_LMP_raw_PBE = 0.10041455 eV/atom
DH_LMP_PBE = 0.06542669 eV/atom
DH_PBE = 0.06572164 eV/atom
Cp_solid_PBE = 1.81418533e-04 eV/atom/K
Cp_liquid_PBE = 5.35866824e-04 eV/atom/K
Cp_avg_PBE = 2.72127799e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.10070950 eV/atom
MT_PBE = 1806.44867132 K
Na2 B30 1.0 5.3434360700000001 -0.0000000000000000 2.3492961299999999 2.1455959700000000 6.5096716499999996 2.3713039999999999 -0.0005766100000000 -0.0159418400000000 7.2527407400000001 Na B 2 30 direct 0.2500000000000000 0.0882621600000000 0.4117378400000000 Na 0.7500000000000000 0.9117378400000000 0.5882621600000000 Na 0.2500000000000000 0.4942599500000000 0.0057400500000000 B 0.7500000000000000 0.5057400500000000 -0.0057400500000000 B 0.1026322300000000 0.7460044800000000 0.0487290600000000 B 0.8973677700000000 0.2539955200000000 0.9512709400000000 B 0.3973677700000000 0.4512709400000000 0.7539955200000000 B 0.6026322300000000 0.5487290600000000 0.2460044800000000 B 0.1647931500000000 0.8830112900000000 0.7874044100000001 B 0.8352068500000001 0.1169887100000000 0.2125955900000000 B 0.3352068500000000 0.7125955900000001 0.6169887100000000 B 0.6647931500000001 0.2874044100000000 0.3830112900000000 B 0.1451730500000000 0.4583427400000000 0.2513121600000000 B 0.8548269500000000 0.5416572600000000 0.7486878400000000 B 0.3548259500000000 0.2486878400000000 0.0416572600000000 B 0.6451730500000000 0.7513121600000000 0.9583427400000000 B 0.2075656100000000 0.1185772500000000 0.7872698500000000 B 0.1134117100000000 0.8814227500000000 0.2127301500000000 B 0.2924343900000000 0.7127301500000001 0.3814227500000000 B 0.3865882900000000 0.2872698500000000 0.6185772500000000 B 0.7924343900000000 0.8814227500000000 0.2127301500000000 B 0.8865882900000001 0.1185772500000000 0.7872698500000000 B 0.7075656100000001 0.2872698500000000 0.6185772500000000 B 0.6134117100000001 0.7127301500000001 0.3814227500000000 B 0.3288319800000000 0.8827924500000001 0.9542296800000000 B 0.1658531100000000 0.1172075500000000 0.0457703200000000 B 0.1711680200000000 0.5457703200000000 0.6172075500000000 B 0.3341468900000000 0.4542296800000000 0.3827924500000000 B 0.6711680200000000 0.1172075500000000 0.0457703200000000 B 0.8341468900000000 0.8827924500000001 0.9542296800000000 B 0.8288319800000000 0.4542296800000000 0.3827924500000000 B 0.6658531100000000 0.5457703200000000 0.6172075500000000 B
No output files have been received yet.