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 -10.144488000000001
0.0000000000000000 9.1620240000000006 0.0000000000000000
11.643280000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.144 9.162 11.643 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 2 8 total: 14
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002
0.0000000000000000 0.10914618865875050 -0.0000000000000000
-9.8575699434017769E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 8 8 8 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
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/data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = -793.544243
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 = 6187.166657
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8601.569670
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1218.490440
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 = 15158.738580
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 417.223177
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 10951.996760
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 8593.934851
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 1006.751550
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/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 = 7253.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7270.2810538274534
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1197.243135
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/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 = 6964.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6950.8388646956446
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 208.692271
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/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 = 6707.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6697.3965328135700
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1229.415620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -7397.997246
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 1352.586770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1651.421674
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1955.424936
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3781.621150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2970.004456
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1998.81 K
Uncertainty = 5514.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1998.8081856290000 5520.7179191105824
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
=== 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: 1 MD duplicate(s) at 2200.0000000000000 K
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4532.191204
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 2
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2206.90 K
Uncertainty = 6958.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2206.8975602000000 6951.5656841559994
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 0 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: 1 MD duplicate(s) at 2400.0000000000000 K
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4503.562100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 96.610224
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 7022.203600
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 6086.854520
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -7996.226148
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -5930.759168
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -66.296773
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -6065.593530
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 605.415300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 2
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 15145.03 K
Uncertainty = 5483.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 15145.034140587459 5482.0478145367297
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 1 0 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: 1 MD duplicate(s) at 2600.0000000000000 K
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
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 = 6833.083960
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -2483.852026
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 3
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 1 | 0 | 1
2600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2601.70 K
Uncertainty = 7788.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2601.6962800319998 7794.2645796377465
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 1 0 1
2600 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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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
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 = -7674.364020
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 3481.344150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 108.637205
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 7039.229370
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 2404.087890
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1832.598740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1251.530109
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -2060.740570
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2292.69 K
Uncertainty = 8334.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2292.6921619520003 8338.6925547113169
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 0 4 4
current fit
1 2292.6921619520003 8338.6925547113169
possibilities:
current fit
1 2292.6921619520003 8333.5885951789005
possibilities:
500.00000000000000 2 0 2
1 2292.6921619520003 8266.1286347983005
1000.0000000000000 2 0 2
1 2311.8679582944901 6881.8489479811669
1000.0000000000000 2 0 2
1 2311.8679582944901 6893.6176349619609
1500.0000000000000 2 0 2
1 2298.4167785128366 6775.3342710020579
1500.0000000000000 2 0 2
1 2298.4167785128366 6756.8573276632533
1750.0000000000000 2 0 2
1 2293.4683871417537 6723.9736383119598
1750.0000000000000 2 0 2
1 2293.4683871417537 6725.9286893888438
1875.0000000000000 8 0 8
1 2299.1086457368829 5480.6321372972907
1875.0000000000000 6 2 8
1 2254.2020911000000 9034.5284010350770
2000.0000000000000 4 4 8
1 2253.7228005679999 8670.1846374397173
2000.0000000000000 6 2 8
1 2316.8312210108029 5874.1172313847601
2200.0000000000000 8 0 8
1 2369.5042265320130 6579.4849811407166
2200.0000000000000 4 4 8
1 2182.0735554600001 8069.4210381650782
2400.0000000000000 4 4 8
1 2328.0828523005998 8238.5140743375086
2400.0000000000000 4 4 8
1 2328.0828523005998 8272.8995165652741
2600.0000000000000 0 8 8
1 2285.9862861678030 129.95589271303481
750.00000000000000 4 0 4
1 2310.1427672770255 6540.8893478358550
1250.0000000000000 4 0 4
1 2289.9213884915489 5801.6468896686183
1625.0000000000000 4 0 4
1 2299.0319346679298 5335.6869670689812
1812.5000000000000 4 0 4
1 2309.8117337057201 5369.0921533686587
1937.5000000000000 3 1 4
1 2274.8875035228739 7071.8671926776015
2100.0000000000000 3 1 4
1 2298.8064688184504 6902.7234968580597
2300.0000000000000 3 1 4
1 2356.0117039861361 6972.4250965656847
2500.0000000000000 1 3 4
1 2293.1851671458599 1619.4795274763253
=== 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: 8 MD duplicate(s) at 2600.0000000000000 K
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, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 976.044936
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 2313.169120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -773.284428
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -6527.210220
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 1108.293887
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2356.56 K
Uncertainty = 8418.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2356.5634332300001 8425.2447993055830
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 2 6 8
=== 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: 1 MD duplicate(s) at 2800.0000000000000 K
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
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3755.237350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2357.49 K
Uncertainty = 9110.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2357.4861351196000 9107.8801187862628
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 2 6 8
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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 9294.628248
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 1746.052007
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -3467.150459
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 720.648979
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2371.63 K
Uncertainty = 176.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2369.6616184044374 175.53133859770591
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 2 6 8
2800 0 4 4
current fit
1 2369.6616184044374 175.53133859770591
possibilities:
current fit
1 2370.4486926693139 175.46186029767370
possibilities:
500.00000000000000 2 0 2
1 2370.6443438800920 176.52156797248651
1000.0000000000000 2 0 2
1 2368.5937541070793 172.27503992416061
1000.0000000000000 2 0 2
1 2369.1703032204805 172.97382396862420
1500.0000000000000 2 0 2
1 2367.5631686978290 162.28789377915902
1500.0000000000000 2 0 2
1 2367.8355675716653 162.92466869223099
1750.0000000000000 2 0 2
1 2368.8737587836504 158.84605046040423
1750.0000000000000 2 0 2
1 2369.0974150556658 158.19309699297108
1875.0000000000000 8 0 8
1 2376.3913953636838 129.87598453353203
1875.0000000000000 6 2 8
1 2263.3569580228004 8034.7632444653500
2000.0000000000000 4 4 8
1 2380.9752894043745 331.00804798338618
2000.0000000000000 6 2 8
1 2387.8802949488850 129.32240432092365
2200.0000000000000 8 0 8
1 2430.8981161120646 154.17722346370664
2200.0000000000000 4 4 8
1 2236.5141646651318 165.68187757575640
2400.0000000000000 4 4 8
1 2376.6363091106250 163.66418168917593
2400.0000000000000 5 3 8
1 2460.1549900598134 248.26575789349607
2600.0000000000000 4 12 16
1 2331.1682532028944 118.70853524165548
2600.0000000000000 4 12 16
1 2331.1668152128377 118.90533781718395
2800.0000000000000 0 8 8
1 2315.1990054986250 109.52971932997410
750.00000000000000 4 0 4
1 2368.9156800307551 171.98760466775136
1250.0000000000000 4 0 4
1 2364.9566954085353 154.09144320448598
1625.0000000000000 4 0 4
1 2365.5205801758116 138.19211844566169
1812.5000000000000 4 0 4
1 2372.0045579362040 131.90533515862631
1937.5000000000000 3 1 4
1 2371.1149533050038 203.12776065145272
2100.0000000000000 3 1 4
1 2377.5048538318561 168.56689377660902
2300.0000000000000 3 1 4
1 2418.4631731261934 186.92207876523037
2500.0000000000000 1 3 4
1 2331.0867585862006 130.02967067409796
2700.0000000000000 0 4 4
1 2308.3846097690043 108.83433776360168
=== 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: 2 MD duplicate(s) at 1750.0000000000000 K
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, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 4043.881760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2368.61 K
Uncertainty = 159.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2369.6404693072950 157.81522671885637
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 2 6 8
2800 0 4 4
current fit
1 2369.6404693072950 157.81522671885637
possibilities:
current fit
1 2368.5251748526184 157.74329102342639
possibilities:
500.00000000000000 2 0 2
1 2369.7705135488277 158.20843353162110
1000.0000000000000 2 0 2
1 2368.2093938243306 156.85760244121036
1000.0000000000000 2 0 2
1 2368.0865855986208 156.02144104419381
1500.0000000000000 2 0 2
1 2367.1547447618887 150.46081995322220
1500.0000000000000 2 0 2
1 2367.2067523522364 150.45091940318704
1750.0000000000000 4 0 4
1 2368.7090639886869 139.91655498902935
1750.0000000000000 4 0 4
1 2367.6543333429536 138.64503790010869
1875.0000000000000 8 0 8
1 2375.2998852699939 125.43637353921891
1875.0000000000000 6 2 8
1 2259.9410859059999 706.79387465270179
2000.0000000000000 4 4 8
1 2353.5681116492219 243.09226059583409
2000.0000000000000 6 2 8
1 2388.4821400559022 125.76531066071331
2200.0000000000000 8 0 8
1 2426.7922484820911 142.78746723950493
2200.0000000000000 4 4 8
1 2244.3000411541320 143.64696972285918
2400.0000000000000 4 4 8
1 2376.2179450308604 148.32029601028700
2400.0000000000000 5 3 8
1 2445.5266547695796 200.36955350192900
2600.0000000000000 4 12 16
1 2335.9265738819863 112.73176388381717
2600.0000000000000 4 12 16
1 2335.5973655282937 113.18697154679158
2800.0000000000000 0 8 8
1 2319.1916038558743 106.11679447081261
750.00000000000000 4 0 4
1 2368.1764302977090 156.82755753678904
1250.0000000000000 4 0 4
1 2365.4566597954827 146.74716977695817
1625.0000000000000 4 0 4
1 2365.8799776156729 133.15000522933369
1812.5000000000000 4 0 4
1 2372.0815235186938 127.19375586286822
1937.5000000000000 3 1 4
1 2364.1537806053998 179.49766277620574
2100.0000000000000 3 1 4
1 2373.3896151143458 151.82605817445435
2300.0000000000000 3 1 4
1 2411.1004791881878 164.13379695702832
2500.0000000000000 1 3 4
1 2334.6267554696306 123.08032357502343
2700.0000000000000 0 4 4
1 2312.3530460304432 105.48658213402254
=== 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 2700.0000000000000 K
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
2700, 2700, 4
Adaptive temp step = 100
2700
Start running job (temp, id) 2700 1000 ...
Using closest available scale or default: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -817.029752
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -2233.690189
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -1957.381177
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -3510.910150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2312.34 K
Uncertainty = 105.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2312.5160881279080 105.05337331780984
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 2 2 4
2200 4 0 4
2400 2 2 4
2600 2 6 8
2700 0 4 4
2800 0 4 4
current fit
1 2312.5160881279080 105.05337331780984
possibilities:
current fit
1 2312.4577618285684 105.13230288241382
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -7.326091 0.129622 1011.835229 19.513392 4157.867756 -0.00000018 down 1.810e-08 P1 (1)
1500/1 -7.175956 0.190775 1489.196720 20.041707 4646.261184 -0.00000049 down 1.060e-06 P1 (1)
1750/1 -7.136998 0.221961 1732.635045 21.723512 -5584.054128 -0.00000707 down 1.900e-06 P1 (1)
1750/2 -7.131198 0.226571 1768.617800 21.388724 3039.239088 -0.00000060 down 1.390e-06 P1 (1)
1875/1 -7.114317 0.243823 1903.292815 20.834566 2807.691344 -0.00000503 down 5.440e-07 P1 (1)
1875/2 -7.109630 0.242784 1895.182770 21.229520 4843.933730 -0.00000314 down 5.870e-07 P1 (1)
1875/3 -7.085661 0.231775 1809.246415 21.593616 -2108.068695 0.00000073 up 5.940e-07 P1 (1)
1875/4 -7.133498 0.239905 1872.703950 21.279016 1575.194279 -0.00000269 down 9.190e-07 P1 (1)
2000/1 -7.079812 0.250160 1952.758765 21.536115 -295.403875 -0.00000022 down 3.440e-06 P1 (1)
2000/2 -7.053431 0.253432 1978.295225 21.694527 -734.752450 0.00000135 up 3.520e-09 P1 (1)
2000/3 -7.092101 0.253039 1975.232535 20.952633 4403.618749 0.00000040 up 3.490e-08 P1 (1)
2000/4 -7.079395 0.254237 1984.586135 21.634794 9153.277025 -0.00000328 down 3.310e-06 P1 (1)
2200/1 -7.019564 0.281696 2198.929255 21.740240 4594.689274 -0.00000530 down 1.200e-06 P1 (1)
2200/2 -7.056711 0.277364 2165.113360 21.234781 -3363.461028 0.00000015 up 1.610e-06 P1 (1)
2200/3 -7.026600 0.285079 2225.338170 21.931239 1170.152428 0.00000212 up 4.200e-08 P1 (1)
2200/4 -7.016166 0.285171 2226.056280 21.963642 -1741.887536 -0.00000432 down 1.620e-06 P1 (1)
2400/1 -7.029793 0.310363 2422.702075 22.090848 2925.285619 -0.00000012 down 1.790e-06 P1 (1)
2400/2 -6.990964 0.309787 2418.211005 22.204180 55.333980 0.00000131 up 3.480e-06 P1 (1)
2400/3 -7.002112 0.305168 2382.154610 21.590316 2146.491613 -0.00000309 down 6.890e-07 P1 (1)
2400/4 -6.991605 0.315065 2459.410390 22.718923 4223.389427 -0.00000006 down 1.180e-05 P1 (1)
2600/1 -6.933209 0.324535 2533.333055 23.382925 8720.501094 0.00000014 up 1.120e-05 P1 (1)
2600/2 -6.906147 0.328010 2560.458530 22.794564 5859.173665 -0.00000017 down 1.110e-05 P1 (1)
2600/3 -6.934473 0.334059 2607.676885 22.929055 168.787809 0.00000120 up 7.590e-06 P1 (1)
2600/4 -6.896365 0.326443 2548.225660 22.555982 8667.978639 0.00000920 up 2.530e-05 P1 (1)
2600/5 -6.906272 0.328336 2563.000080 22.903995 2263.723121 -0.00000098 down 2.750e-06 P1 (1)
2600/6 -6.975206 0.332165 2592.889865 23.043385 3297.367293 -0.00000424 down 2.470e-06 P1 (1)
2600/7 -6.943552 0.336072 2623.385650 22.232926 9582.595005 0.00000014 up 3.350e-06 P1 (1)
2600/8 -6.911223 0.328590 2564.988130 23.246858 4956.967427 0.00000220 up 6.290e-06 P1 (1)
2700/1 -6.908709 0.349290 2726.572210 22.852155 6363.696052 -0.00000441 down 2.190e-05 P1 (1)
2700/2 -6.865898 0.343522 2681.545080 23.114293 5828.423842 0.00000735 up 1.180e-05 P1 (1)
2700/3 -6.873125 0.338085 2639.099165 23.358680 5320.713596 -0.00000003 down 4.460e-06 P1 (1)
2700/4 -6.901426 0.346630 2705.804440 23.360950 256.005421 -0.00000277 down 1.280e-05 P1 (1)
2800/1 -6.842387 0.350227 2733.886295 23.405378 9861.010072 0.00000754 up 3.500e-05 P1 (1)
2800/2 -6.833763 0.352059 2748.180850 23.365310 2555.808461 0.00000444 up 2.410e-05 P1 (1)
2800/3 -6.852964 0.357510 2790.736075 23.266937 10907.027498 0.00000681 up 1.480e-05 P1 (1)
2800/4 -6.871536 0.360094 2810.903610 23.605179 13490.943635 -0.00000454 down 1.520e-05 P1 (1)
500/1 -7.386753 0.063515 495.799578 19.351925 533.847784 0.00000001 up 8.770e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 2 | 6 | 8
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2313.30 K
Uncertainty = 105.11 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 90 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 37
Total log files (incl. subruns) = 90
Total wall time = 3:28:28
Total seconds = 12508
Total GPU hours = 3.47
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2313.298760827456
STD_LMP = 105.1072205672551
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.97249440
PBE_energy_eV_per_atom = -6.98312219
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.91579873
PBE_energy_eV_per_atom = -6.92831721
DH_LMP_raw_PBE = 0.05669567 eV/atom
DH_LMP_PBE = 0.03070907 eV/atom
DH_PBE = 0.02881838 eV/atom
Cp_solid_PBE = 2.20387498e-04 eV/atom/K
Cp_liquid_PBE = 2.99344438e-04 eV/atom/K
Cp_avg_PBE = 2.59865968e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.05480498 eV/atom
MT_PBE = 2170.87419735 K
Cs2 Ti2 Al2 O8 1.0 -2.9108200000000002 4.5810120000000003 5.0722440000000004 2.9108200000000002 -4.5810120000000003 5.0722440000000004 2.9108200000000002 4.5810120000000003 -5.0722440000000004 Cs Ti Al O 2 2 2 8 direct 0.4515070000000000 0.9515070000000000 0.5000000000000000 Cs 0.0483340000000000 0.0483340000000000 0.0000000000000000 Cs 0.4693010000000000 0.6685470000000000 0.8007530000000000 Ti 0.8677940000000000 0.6685470000000000 0.1992470000000000 Ti 0.6426880000000000 0.3307850000000000 0.3119030000000000 Al 0.0188820000000000 0.3307850000000000 0.6880970000000000 Al 0.0192810000000000 0.4965650000000000 0.0120170000000000 O 0.0192810000000000 0.0072630000000000 0.5227150000000000 O 0.4845480000000000 0.4965650000000000 0.4772850000000000 O 0.4845480000000000 0.0072630000000000 0.9879829999999999 O 0.7477040000000000 0.4967630000000000 0.2509400000000000 O 0.2458230000000000 0.4967630000000000 0.7490599999999999 O 0.8249260000000000 0.3249260000000000 0.5000000000000000 O 0.6753860000000000 0.6753860000000000 0.0000000000000000 O
No output files have been received yet.