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 -10.569342870000000
0.0000000000000000 10.569345869999999 0.0000000000000000
10.568803800000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.569 10.569 10.569 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 3 total: 4
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002
0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000
-9.4613261420291125E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 27 81 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 2702.417791
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 = 43372.233500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4655.134020
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 = 55384.254600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 16623.232360
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -23805.779290
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -9944.703190
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 14507.415110
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 = 44859.929000
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 10706.250660
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -20588.773950
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -12748.796380
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 9710.330710
Step reduced to 0.0025
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 6617.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.8326515878580
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 = 50773.609500
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 14966.363990
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -17132.106642
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -4536.274040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 10787.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10814.275600162031
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 = 28813.236440
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -9919.247438
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 10756.205600
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 7074.346900
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -5735.823609
Step reduced to 0.00125
New scale = 1.0437500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 10863.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10879.364974170227
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 = 3708.287370
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 = 993.530710
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 = 1484.493666
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: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1331.851990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1157.403549
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -10499.202330
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 4358.179439
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 580.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 574.64612982574135
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -27519.093300
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -1664.524410
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 = 10778.347270
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -17155.562061
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 780.608843
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1958.98 K
Uncertainty = 151.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1960.1397715380272 150.56789021882290
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2572.554260
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 253.109190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -884.890642
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -1843.098330
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 11
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1985.36 K
Uncertainty = 68.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1985.6573610631472 68.424259116752509
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1153.125880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -4960.739320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3375.427360
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 12
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1962.02 K
Uncertainty = 75.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1961.7482504833201 75.307132813498626
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 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 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1589.721915
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -989.155275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 5207.224746
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -33346.049100
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -12849.414560
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 7704.831020
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -6442.522920
Step reduced to 0.00125
New scale = 1.0312500000000007
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
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1976.91 K
Uncertainty = 57.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1976.6454913121061 57.935946645363096
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 1976.6454913121061 57.935946645363096
possibilities:
current fit
1 1977.1521102175336 58.103946104058359
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 -5.972957 0.129240 1004.497504 11.467419 -3111.253131 0.00000060 up 3.080e-08 P1 (1)
1500/1 -5.894940 0.191720 1490.108315 11.554935 13384.723165 -0.00000187 down 2.010e-08 P1 (1)
1750/1 -5.832454 0.226737 1762.274595 11.733182 12853.639555 -0.00001329 down 1.510e-08 P1 (1)
1750/2 -5.838480 0.228292 1774.355030 11.677306 18428.196900 -0.00000932 down 4.170e-08 P1 (1)
1750/3 -5.853080 0.224957 1748.434700 11.614126 24165.763100 -0.00000664 down 5.450e-08 P1 (1)
1750/4 -5.852598 0.229007 1779.919250 11.617226 23652.200500 -0.00000811 down 4.610e-08 P1 (1)
1875/1 -5.807061 0.243094 1889.402235 11.794269 15320.931325 -0.00001227 down 3.010e-08 P1 (1)
1875/2 -5.811813 0.241332 1875.706115 11.854058 6938.287075 -0.00001803 down 1.240e-07 P1 (1)
1875/3 -5.692274 0.241982 1880.764040 12.288168 1045.209781 -0.00000168 down 8.760e-06 P1 (1)
1875/4 -5.804470 0.246333 1914.580025 11.952649 -3827.780727 -0.00001888 down 1.710e-08 P1 (1)
2000/1 -5.768304 0.258052 2005.665560 12.125490 -10915.303658 -0.00001754 down 9.300e-09 P1 (1)
2000/2 -5.773383 0.256803 1995.957395 12.002443 1799.277140 -0.00001516 down 4.780e-08 P1 (1)
2000/3 -5.672526 0.257933 2004.739635 12.302677 10409.783345 0.00000430 up 1.310e-05 P1 (1)
2000/4 -5.625949 0.251783 1956.939770 12.537855 -1667.079839 0.00000531 up 2.900e-05 P1 (1)
2200/1 -5.529083 0.283664 2204.729740 12.971089 -9454.027810 0.00000434 up 4.510e-05 P1 (1)
2200/2 -5.527145 0.281065 2184.530230 12.924206 -4205.195635 0.00000664 up 5.960e-05 P1 (1)
2200/3 -5.532587 0.284827 2213.767505 12.943494 -9643.991700 0.00000590 up 3.680e-05 P1 (1)
2200/4 -5.529895 0.284285 2209.554640 12.947967 -8433.728505 0.00000641 up 5.200e-05 P1 (1)
2400/1 -5.479716 0.307423 2389.387675 13.150437 -7231.808250 0.00000886 up 7.720e-05 P1 (1)
2400/2 -5.481257 0.311383 2420.169270 13.185277 -9850.404432 0.00000693 up 5.710e-05 P1 (1)
2400/3 -5.481459 0.308404 2397.013500 13.182024 -8479.741295 0.00000545 up 7.630e-05 P1 (1)
2400/4 -5.470512 0.308982 2401.507400 13.213337 -10551.157960 0.00001156 up 6.680e-05 P1 (1)
2800/1 -5.394459 0.353275 2745.763375 13.533487 -5958.496318 0.00001182 up 1.310e-04 P1 (1)
500/1 -6.070101 0.065250 507.141667 11.154990 -1064.461589 -0.00000042 down 7.720e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1977.04 K
Uncertainty = 58.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 72
Total wall time = 13:24:24
Total seconds = 48264
Total GPU hours = 13.41
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1977.0376418912676
STD_LMP = 58.15046044760431
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.79471741
PBE_energy_eV_per_atom = -5.19355437
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.66359769
PBE_energy_eV_per_atom = -5.07672328
DH_LMP_raw_PBE = 0.13111972 eV/atom
DH_LMP_PBE = 0.12250320 eV/atom
DH_PBE = 0.10821456 eV/atom
Cp_solid_PBE = 1.89142870e-04 eV/atom/K
Cp_liquid_PBE = 3.27848412e-04 eV/atom/K
Cp_avg_PBE = 2.58495641e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.11683109 eV/atom
MT_PBE = 1746.43817754 K
Al1 Ni3 1.0 3.5229346000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.5231152899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5231142900000001 Al Ni 1 3 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.5000000000000000 0.0000000000000000 Ni
No output files have been received yet.