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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.380090360000001
0.0000000000000000 14.367094920000000 0.0000000000000000
15.101425379999993 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 14.367 15.101 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.6218914760482070E-002
0.0000000000000000 6.9603493647691458E-002 -0.0000000000000000
-6.9540592233107504E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 total: 48
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps
['Ba']
elements: ['Ba']
counts: [48]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1105.746799
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3744.591150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5775.559810
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3802.465330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6391.354280
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4532.699090
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8289.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8272.9396285290841
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2464.116880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3019.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3018.7541480086134
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1835.660840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 2994.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3007.5027074068316
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1647.478990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1820.296010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1722.388790
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2220.549900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2154.380970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2119.361830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 750.96 K
Uncertainty = 2378.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2372.9019671335463
500 1 0 1
625 4 0 4
750 3 1 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.409430
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 904.16 K
Uncertainty = 330.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 904.82071170553058 332.36133110002163
500 1 0 1
625 4 0 4
750 3 1 4
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2846.006810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2915.398550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3100.102510
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 849.45 K
Uncertainty = 1824.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 849.45298379999986 1826.2052172432147
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3838.015540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3403.695500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3540.878730
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 992.54 K
Uncertainty = 2760.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 992.53606400000001 2756.4907147120557
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4908.816280
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 966.54 K
Uncertainty = 2582.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 966.54136800000003 2586.4304580573212
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4556.219660
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 950.10 K
Uncertainty = 2028.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 950.10292799699994 2026.1753849683907
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4487.061740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4493.788020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4707.391300
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 955.12 K
Uncertainty = 1699.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 955.11925237600008 1695.1679005794160
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4636.232100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4738.458380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4353.123420
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 973.10 K
Uncertainty = 127.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 973.85112657328204 128.86159159273606
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 973.85112657328204 128.86159159273606
possibilities:
current fit
1 974.51668677801672 128.97934022245846
possibilities:
500.00000000000000 2 0 2
1 970.92550697089086 118.61026791512867
625.00000000000000 8 0 8
1 971.47186368401424 95.758400204029599
625.00000000000000 7 1 8
1 1039.9698658913514 338.30583739405512
750.00000000000000 6 2 8
1 973.38842648525667 134.87440533105573
750.00000000000000 6 2 8
1 973.70237940890183 135.54944698101070
875.00000000000000 4 4 8
1 956.53956038632828 117.89870383693135
875.00000000000000 6 2 8
1 1023.3774049339921 122.73825742356023
1000.0000000000000 6 2 8
1 1065.8285556087669 243.05226706668054
1000.0000000000000 3 5 8
1 901.38697448507014 73.504722876874709
1125.0000000000000 2 6 8
1 952.76099419293132 92.252559163410666
1125.0000000000000 3 5 8
1 1018.8352241178661 173.00759871554297
1250.0000000000000 0 8 8
1 929.98809432559540 72.955910146761028
1250.0000000000000 1 7 8
1 964.84935875262113 101.14637302323773
1500.0000000000000 0 2 2
1 956.73445682994475 98.822465619237235
1500.0000000000000 0 2 2
1 957.22843499731823 99.525301375057268
2000.0000000000000 0 2 2
1 960.12490309779673 102.26525215543543
562.50000000000000 4 0 4
1 968.61165171897676 100.04762149381568
687.50000000000000 3 1 4
1 980.66705196961004 174.46464326431627
812.50000000000000 2 2 4
1 955.13541976898489 144.64489091731315
937.50000000000000 2 2 4
1 967.66757590097745 113.80229750245257
1062.5000000000000 2 2 4
1 997.10187118645956 139.19250684784626
1187.5000000000000 0 4 4
1 925.33528915988904 71.885443066648492
1375.0000000000000 0 4 4
1 935.87618888114173 75.261603021220111
1750.0000000000000 0 4 4
1 944.71676921799531 79.749361950926740
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1500, 1500, 2
Adaptive temp step = 100
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2873.558990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 957.55 K
Uncertainty = 99.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 957.53652952263246 99.589292418258282
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 957.53652952263246 99.589292418258282
possibilities:
current fit
1 957.24225901319357 98.734664232704532
possibilities:
500.00000000000000 2 0 2
1 957.41827377124821 96.152666379503103
625.00000000000000 8 0 8
1 962.47291843226913 84.866750867526775
625.00000000000000 7 1 8
1 956.46389533543083 150.72965152177235
750.00000000000000 6 2 8
1 954.23303223267396 101.47495186447020
750.00000000000000 6 2 8
1 953.42844983821089 101.42235670727239
875.00000000000000 4 4 8
1 942.03099169592565 92.238620357771310
875.00000000000000 6 2 8
1 1005.9756948538313 93.344278430155470
1000.0000000000000 6 2 8
1 1012.6427182663912 125.90976937591510
1000.0000000000000 3 5 8
1 900.06964860259745 69.998297591368313
1125.0000000000000 2 6 8
1 946.47336359255064 82.851173190628572
1125.0000000000000 3 5 8
1 988.68422262519255 113.93624644491092
1250.0000000000000 0 8 8
1 927.71335833205330 70.474348922603554
1250.0000000000000 1 7 8
1 957.01657019327263 90.187774240439424
1500.0000000000000 0 4 4
1 943.68127506202518 81.305274032017593
1500.0000000000000 0 4 4
1 943.78431570312500 80.990000992498892
2000.0000000000000 0 2 2
1 951.37451217429896 89.999705046455873
562.50000000000000 4 0 4
1 959.13295202299969 87.054542864782277
687.50000000000000 3 1 4
1 949.98427611706791 116.37381490268891
812.50000000000000 2 2 4
1 932.90328850714241 102.02542735401745
937.50000000000000 2 2 4
1 953.93406916810204 90.434137579326730
1062.5000000000000 2 2 4
1 977.90193150333926 102.65006792696012
1187.5000000000000 0 4 4
1 923.31541240639115 69.664528943333480
1375.0000000000000 0 4 4
1 933.26399629065986 72.417935550839431
1750.0000000000000 0 4 4
1 941.17883269436390 76.516557313458136
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
2000, 2000, 2
Adaptive temp step = 100
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4774.082290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 951.02 K
Uncertainty = 89.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 951.46437819344101 89.450178321203893
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 2 2
current fit
1 951.46437819344101 89.450178321203893
possibilities:
current fit
1 950.94962356176745 90.015732043238671
possibilities:
500.00000000000000 2 0 2
1 951.97349778914440 87.385243851760322
625.00000000000000 8 0 8
1 958.75729727598412 79.776038595972665
625.00000000000000 7 1 8
1 937.37599196182623 115.75267999582981
750.00000000000000 6 2 8
1 946.15470524283171 89.017507620880352
750.00000000000000 6 2 8
1 945.88810386506816 89.340980206898081
875.00000000000000 4 4 8
1 936.39041844411895 82.839446554879828
875.00000000000000 6 2 8
1 999.29538722303971 83.492086313098852
1000.0000000000000 6 2 8
1 999.47099295936437 99.579151822395275
1000.0000000000000 3 5 8
1 898.91627078022236 67.889526807619106
1125.0000000000000 2 6 8
1 944.14298647718249 78.818484705970945
1125.0000000000000 3 5 8
1 980.25491650058439 98.779085611877264
1250.0000000000000 0 8 8
1 926.82952239953784 69.395808657119062
1250.0000000000000 1 7 8
1 954.20233352279024 85.009718717396296
1500.0000000000000 0 4 4
1 941.72998942904110 78.188705160356164
1500.0000000000000 0 4 4
1 941.72451711295957 78.333481020541726
2000.0000000000000 0 4 4
1 945.13984510363628 80.795551926463219
562.50000000000000 4 0 4
1 954.97726269449095 81.819502566000907
687.50000000000000 3 1 4
1 939.30638268779012 99.242724759130169
812.50000000000000 2 2 4
1 925.18514939063266 89.026442826588521
937.50000000000000 2 2 4
1 948.49782161849657 81.639756066486314
1062.5000000000000 2 2 4
1 970.59773141373364 90.930801061160608
1187.5000000000000 0 4 4
1 922.53429931773576 68.281074921514588
1375.0000000000000 0 4 4
1 932.45178901191207 70.999905097052903
1750.0000000000000 0 4 4
1 939.93526223206436 74.847909724737022
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1500, 1500, 4
Adaptive temp step = 100
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3375.003770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2939.239390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 941.20 K
Uncertainty = 78.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 941.58027140124739 78.059979957585568
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 3 1 4
1125 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 941.58027140124739 78.059979957585568
possibilities:
current fit
1 941.51484854810167 78.046967862054899
possibilities:
500.00000000000000 2 0 2
1 941.95930848288765 77.352490446838033
625.00000000000000 8 0 8
1 949.73971285197661 71.180227964362416
625.00000000000000 7 1 8
1 915.87996783511801 90.401719857468720
750.00000000000000 6 2 8
1 933.66377233577327 75.552417355838159
750.00000000000000 6 2 8
1 933.77527723955006 75.736964603620848
875.00000000000000 4 4 8
1 927.73477929820342 71.640669011669431
875.00000000000000 6 2 8
1 987.21620945630525 69.614317056323543
1000.0000000000000 6 2 8
1 983.41232080461975 79.947263438293788
1000.0000000000000 3 5 8
1 896.19774504933923 64.112910032380640
1125.0000000000000 2 6 8
1 939.12474121768594 72.250296278290307
1125.0000000000000 3 5 8
1 967.28288136688843 83.054963645165458
1250.0000000000000 0 8 8
1 924.38358188661471 66.485487656262578
1250.0000000000000 1 7 8
1 946.95178056701286 77.664853541469881
1500.0000000000000 0 8 8
1 932.19448719987736 68.941391810555459
1500.0000000000000 0 8 8
1 932.23626549129176 68.987145006109031
2000.0000000000000 0 4 4
1 938.83985058515509 74.342745820072977
562.50000000000000 4 0 4
1 946.18176724772991 73.260651975372440
687.50000000000000 3 1 4
1 923.98482425617283 81.732226094945986
812.50000000000000 2 2 4
1 914.10156364999432 75.498337896551973
937.50000000000000 2 2 4
1 940.98085045153914 70.803088970017996
1062.5000000000000 2 2 4
1 960.95362233961146 77.938304748419000
1187.5000000000000 0 4 4
1 920.45769638156060 65.325939075619928
1375.0000000000000 0 4 4
1 929.38565442346817 67.579335095124861
1750.0000000000000 0 4 4
1 935.86325862843603 70.709856576711786
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1000, 1000, 8
Adaptive temp step = 100
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3948.506940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3300.983940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3359.343400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3121.202760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 983.66 K
Uncertainty = 79.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 983.53687214988440 79.814415278571488
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 6 2 8
1125 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 983.53687214988440 79.814415278571488
possibilities:
current fit
1 983.43390263881849 79.472002718515583
possibilities:
500.00000000000000 2 0 2
1 984.24512977186998 78.641316975228676
625.00000000000000 8 0 8
1 989.25680503359308 72.258325060937068
625.00000000000000 7 1 8
1 966.70599272475351 103.31283400816002
750.00000000000000 6 2 8
1 975.65749087719666 81.836705981082659
750.00000000000000 6 2 8
1 974.72339072172122 81.556518010517564
875.00000000000000 4 4 8
1 965.53172715509174 76.862699915625399
875.00000000000000 6 2 8
1 1017.4853938109295 70.819036032990823
1000.0000000000000 12 4 16
1 1040.1737134009877 81.810517601267833
1000.0000000000000 6 10 16
1 901.75162639689268 58.779480908652474
1125.0000000000000 2 6 8
1 974.80453942468819 71.135115091981177
1125.0000000000000 3 5 8
1 1002.4635841272627 82.276657645594980
1250.0000000000000 0 8 8
1 962.20085493605779 63.991280057109790
1250.0000000000000 1 7 8
1 984.11324378778966 75.692192407250261
1500.0000000000000 0 8 8
1 971.14183376917288 66.323426043414742
1500.0000000000000 0 8 8
1 971.20648409229534 66.842776650029791
2000.0000000000000 0 4 4
1 979.05460614989295 73.867129080442510
562.50000000000000 4 0 4
1 986.67565036254643 74.166725822431275
687.50000000000000 3 1 4
1 969.47449675773100 90.353932654333818
812.50000000000000 2 2 4
1 955.72187217585815 83.386444007782728
937.50000000000000 2 2 4
1 976.37789706943943 73.795824964957646
1062.5000000000000 2 2 4
1 994.89059045664294 77.772051237107817
1187.5000000000000 0 4 4
1 958.08501144055128 63.491401672872556
1375.0000000000000 0 4 4
1 967.77329472265990 65.538785850639712
1750.0000000000000 0 4 4
1 974.55410936507838 68.365980583303411
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5150.545150
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3110.032300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2740.508560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2790.485210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2186.299580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 958.14 K
Uncertainty = 63.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 957.79116272368594 63.846962905499531
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 6 2 8
1125 1 3 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 957.79116272368594 63.846962905499531
possibilities:
current fit
1 957.95567609576915 63.648353938566160
possibilities:
500.00000000000000 2 0 2
1 958.53869736624063 63.040519343508599
625.00000000000000 8 0 8
1 964.51474953342040 59.104531701099027
625.00000000000000 7 1 8
1 927.04005474547523 74.569368245169741
750.00000000000000 6 2 8
1 946.11827036919760 62.761531411598476
750.00000000000000 6 2 8
1 946.14064898982747 62.685388588035067
875.00000000000000 4 4 8
1 942.31305307814512 60.452572386650978
875.00000000000000 6 2 8
1 990.85666595890268 53.914909857928144
1000.0000000000000 12 4 16
1 1008.2869305899146 58.190587868147318
1000.0000000000000 6 10 16
1 896.29840073353455 53.928993279373834
1125.0000000000000 2 6 8
1 956.03169279393876 60.786952024896209
1125.0000000000000 3 5 8
1 975.29022850379636 65.887866179352329
1187.0000000000000 0 8 8
1 944.90704578091754 56.988751441886784
1187.0000000000000 1 7 8
1 959.79973235270461 62.520499549619487
1250.0000000000000 0 8 8
1 948.40448255644753 57.392008526721433
1250.0000000000000 0 8 8
1 948.16162781610478 57.216919972988372
1500.0000000000000 0 8 8
1 954.23630945708840 59.109248867823517
1500.0000000000000 0 8 8
1 954.32925734432388 58.786196520460862
2000.0000000000000 0 4 4
1 957.28633707163453 61.935748708996861
562.50000000000000 4 0 4
1 961.44052963234935 60.476723594197686
687.50000000000000 3 1 4
1 936.35994543674008 67.786883081891759
812.50000000000000 2 2 4
1 929.69897401380172 64.061904367350664
937.50000000000000 2 2 4
1 954.12219608820658 58.667126267966928
1062.5000000000000 2 2 4
1 971.02698240754103 62.180359345841424
1156.0000000000000 0 4 4
1 942.93639116044801 56.590083145209157
1218.5000000000000 0 4 4
1 946.79529384881005 56.931371684586161
1375.0000000000000 0 4 4
1 952.11790329670873 58.209470474514866
1750.0000000000000 0 4 4
1 956.17072451419097 59.881686577033236
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
875, 875, 8
Adaptive temp step = 100
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.542100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2874.157720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2818.501020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3144.858350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 5 | 3 | 8
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 967.20 K
Uncertainty = 57.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 967.03883285944391 57.299141416181989
500 1 0 1
625 4 0 4
750 3 1 4
875 5 3 8
1000 6 2 8
1125 1 3 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 967.03883285944391 57.299141416181989
possibilities:
current fit
1 967.27557708820234 57.461322963150330
possibilities:
500.00000000000000 2 0 2
1 967.64428977076261 57.042601549294744
625.00000000000000 8 0 8
1 971.06560569645819 54.147389305777956
625.00000000000000 7 1 8
1 944.93310446484520 70.444704408474209
750.00000000000000 6 2 8
1 956.54407283989337 58.468718598631625
750.00000000000000 6 2 8
1 956.87694077299091 58.475685959517037
875.00000000000000 10 6 16
1 960.68977252515901 51.976447029664961
875.00000000000000 12 4 16
1 993.40885986330477 48.921174323586406
1000.0000000000000 12 4 16
1 1009.5653420692025 55.327906015011685
1000.0000000000000 7 9 16
1 926.74775616489273 47.908690350605603
1125.0000000000000 2 6 8
1 965.13663134617661 54.588888867996140
1125.0000000000000 3 5 8
1 982.79829743694495 59.987342216853669
1187.0000000000000 0 8 8
1 954.18941981802107 50.358225307228118
1187.0000000000000 1 7 8
1 968.77821076982138 56.158060942369872
1250.0000000000000 0 8 8
1 957.31478766835403 50.854677724504377
1250.0000000000000 0 8 8
1 956.99329157806631 50.893523211144867
1500.0000000000000 0 8 8
1 962.08283336740988 52.672876522611247
1500.0000000000000 0 8 8
1 962.60710141899926 52.420210271551355
2000.0000000000000 0 4 4
1 965.88196526394472 55.731696141995187
562.50000000000000 4 0 4
1 968.89546581764000 55.240555660418885
687.50000000000000 3 1 4
1 950.48539841186505 63.871619397498371
812.50000000000000 2 2 4
1 943.65846653872336 59.526838535296385
937.50000000000000 2 2 4
1 962.58200672029182 53.671167452328284
1062.5000000000000 2 2 4
1 977.76825176817488 56.678828493738898
1156.0000000000000 0 4 4
1 952.33128427493227 50.096035366700853
1218.5000000000000 0 4 4
1 955.65472637846949 50.414345544342289
1375.0000000000000 0 4 4
1 960.69417310535448 51.726194384505710
1750.0000000000000 0 4 4
1 964.54176458730240 53.789794523519468
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1156.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
1156, 1156, 4
Adaptive temp step = 100
Start running job (temp, id) 1156 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4547.020910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4398.276520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4815.483900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4277.334500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 47 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 5 | 3 | 8
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1156 | 0 | 4 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 952.04 K
Uncertainty = 50.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 952.23173875580903 50.053272602139195
500 1 0 1
625 4 0 4
750 3 1 4
875 5 3 8
1000 6 2 8
1125 1 3 4
1156 0 4 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 952.23173875580903 50.053272602139195
possibilities:
current fit
1 952.12971716524919 50.023527152477882
possibilities:
500.00000000000000 2 0 2
1 952.09280664880100 50.093919351550142
625.00000000000000 8 0 8
1 955.66494592761171 47.422542792700249
625.00000000000000 7 1 8
1 923.07296595130026 59.190940327852658
750.00000000000000 6 2 8
1 940.28313159161974 50.361017815254513
750.00000000000000 6 2 8
1 940.38747938183337 50.215581641637364
875.00000000000000 10 6 16
1 946.88681525377353 44.363524014779223
875.00000000000000 12 4 16
1 977.65797903532848 40.922611536467492
1000.0000000000000 12 4 16
1 992.25998981260136 46.043537612601177
1000.0000000000000 7 9 16
1 921.06271917575043 44.219556828401579
1125.0000000000000 2 6 8
1 952.81636996086354 49.090440303504671
1125.0000000000000 3 5 8
1 966.08041310235114 52.507924038775634
1156.0000000000000 0 8 8
1 943.19290163644257 45.899614723049076
1156.0000000000000 1 7 8
1 953.76916865975227 49.738754774987960
1187.0000000000000 0 8 8
1 944.51347350275591 46.229412438069708
1187.0000000000000 0 8 8
1 944.81518810895261 46.134770090354380
1250.0000000000000 0 8 8
1 947.07083901512442 46.578732171405839
1250.0000000000000 0 8 8
1 947.21135556924412 46.474792677768242
1500.0000000000000 0 8 8
1 950.74949215522645 47.600321038143832
1500.0000000000000 0 8 8
1 950.67226711989065 47.557475009485934
2000.0000000000000 0 4 4
1 951.84304607105105 49.578978654430756
562.50000000000000 4 0 4
1 954.05244670868308 48.732454705498895
687.50000000000000 3 1 4
1 931.82352040123919 54.220487024563127
812.50000000000000 2 2 4
1 927.88664521903559 51.003902505360990
937.50000000000000 2 2 4
1 949.60944456529319 46.849315685512494
1062.5000000000000 2 2 4
1 963.28946156663244 49.751216797235088
1140.5000000000000 0 4 4
1 942.17361071854202 45.992740039158235
1171.5000000000000 0 4 4
1 944.02578671139474 46.070948427798825
1218.5000000000000 0 4 4
1 946.07097353798258 46.308221567981967
1375.0000000000000 0 4 4
1 949.64699175988142 47.083069889849142
1750.0000000000000 0 4 4
1 951.72570277128057 48.394617829454219
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1156.0000000000000 K
next job: 16 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1156, 1156, 4
Adaptive temp step = 100
875, 875, 16
Adaptive temp step = 100
Start running job (temp, id) 875 1800 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3424.160300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1900 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3398.095550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2000 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3468.910690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3452.476030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3359.612170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3510.218630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3659.366850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3488.426450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 55 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 29
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 11 | 5 | 16
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1156 | 0 | 4 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 962.54 K
Uncertainty = 42.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 962.51149251312927 42.555035714954549
500 1 0 1
625 4 0 4
750 3 1 4
875 11 5 16
1000 6 2 8
1125 1 3 4
1156 0 4 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 962.51149251312927 42.555035714954549
possibilities:
current fit
1 962.64113284343352 42.494368703277487
possibilities:
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 -1.678840 0.124745 975.229641 71.016944 -864.041749 0.00000718 up 3.360e-05 P1 (1)
1000/2 -1.736353 0.128250 1002.631826 69.880534 -1464.269325 0.00000128 up 1.660e-06 P1 (1)
1000/3 -1.765921 0.126298 987.369035 69.003618 -1426.144234 0.00000123 up 2.190e-06 P1 (1)
1000/4 -1.766089 0.126779 991.129691 69.013228 -1098.006864 0.00000076 up 1.280e-06 P1 (1)
1000/5 -1.685111 0.127112 993.730508 71.112372 -924.449277 0.00000351 up 3.770e-05 P1 (1)
1000/6 -1.765167 0.127994 1000.631589 69.387872 -1501.654210 -0.00000283 down 1.240e-06 P1 (1)
1000/7 -1.764884 0.127550 997.156192 69.463309 -1752.586330 -0.00000458 down 1.970e-06 P1 (1)
1000/8 -1.764391 0.126489 988.859347 69.029870 -1399.425190 0.00000042 up 7.560e-07 P2_1 (4)
1125/1 -1.663020 0.141970 1109.886425 71.837473 -1158.259405 0.00000203 up 4.150e-05 P1 (1)
1125/2 -1.673153 0.145635 1138.537631 71.705675 -1239.802376 0.00000067 up 4.600e-05 P1 (1)
1125/3 -1.741538 0.144409 1128.959600 70.054184 -1419.440580 0.00000115 up 9.030e-07 P1 (1)
1125/4 -1.653838 0.141886 1109.233100 71.991004 -1365.391428 0.00000449 up 4.510e-05 P1 (1)
1156/1 -1.655201 0.147991 1156.962350 71.712603 -854.210459 0.00000658 up 1.720e-05 P1 (1)
1156/2 -1.714335 0.150282 1174.870735 71.058285 -1604.378267 -0.00000217 down 9.300e-06 P1 (1)
1156/3 -1.652575 0.146733 1147.122530 71.730955 -609.588552 0.00000368 up 2.800e-05 P1 (1)
1156/4 -1.650922 0.147010 1149.290390 71.641654 -830.701552 0.00000542 up 5.770e-05 P1 (1)
1187/1 -1.645887 0.152052 1188.705095 71.579586 -890.503934 0.00000531 up 4.170e-05 P1 (1)
1187/2 -1.644959 0.150113 1173.552060 71.659702 -730.830514 0.00000442 up 4.180e-05 P1 (1)
1187/3 -1.648998 0.152223 1190.045575 71.052199 -227.658146 0.00000919 up 4.140e-05 P1 (1)
1187/4 -1.658928 0.152747 1194.139215 71.479542 -513.037051 0.00000509 up 4.640e-05 P1 (1)
1250/1 -1.636733 0.158017 1235.344020 72.325137 -973.581065 0.00000429 up 5.070e-05 P1 (1)
1250/2 -1.646826 0.159508 1246.999405 72.082215 -911.336561 0.00000439 up 6.260e-05 P1 (1)
1250/3 -1.630935 0.159530 1247.168295 72.070371 -190.770694 0.00000771 up 5.270e-05 P1 (1)
1250/4 -1.631074 0.158890 1242.162545 72.458356 -861.130099 0.00000630 up 5.550e-05 P1 (1)
1500/1 -1.592765 0.191198 1494.745865 73.589248 -449.297895 0.00000274 up 7.070e-05 P1 (1)
1500/2 -1.594835 0.191442 1496.648630 73.322584 -179.388635 0.00000435 up 8.140e-05 P1 (1)
1500/3 -1.586134 0.189891 1484.520825 73.171269 -111.477184 0.00000319 up 8.790e-05 P1 (1)
1500/4 -1.597537 0.190211 1487.028750 73.075770 -220.937451 0.00000354 up 7.270e-05 P1 (1)
2000/1 -1.510914 0.254503 1989.650130 75.605843 1116.235260 0.00000595 up 2.170e-04 P1 (1)
2000/2 -1.519006 0.255197 1995.068205 75.430344 888.787660 0.00000584 up 1.000e-04 P1 (1)
500/1 -1.857385 0.064307 502.735844 64.358109 379.625403 -0.00000054 down 1.600e-06 P1 (1)
625/1 -1.835370 0.079539 621.816890 65.627168 -336.621320 -0.00000033 down 5.790e-07 P1 (1)
625/2 -1.836498 0.080317 627.900958 65.519230 -132.041792 -0.00000036 down 2.010e-07 P1 (1)
625/3 -1.834608 0.079967 625.159954 65.755603 -445.819610 -0.00000329 down 7.450e-07 P1 (1)
625/4 -1.834602 0.081341 635.908050 66.310706 -933.475899 -0.00000492 down 2.120e-06 P1 (1)
750/1 -1.796919 0.098191 767.638444 67.990447 -1532.106359 -0.00000555 down 6.740e-06 P1 (1)
750/2 -1.813708 0.096086 751.175484 66.860559 -859.664946 -0.00000232 down 4.440e-07 P1 (1)
750/3 -1.812568 0.096342 753.179722 67.089266 -1062.198792 -0.00000014 down 2.120e-07 P1 (1)
750/4 -1.813922 0.096147 751.658045 66.740123 -645.436843 0.00000016 up 1.470e-06 P1 (1)
875/1 -1.763084 0.112043 875.923097 68.686414 -1288.056783 0.00000155 up 3.950e-06 P1 (1)
875/10 -1.791413 0.112026 875.792350 68.032998 -1304.866285 0.00000013 up 5.440e-07 P1 (1)
875/11 -1.786599 0.111973 875.377241 68.456776 -1528.209975 -0.00000340 down 9.960e-08 P1 (1)
875/12 -1.786480 0.111190 869.257272 68.389728 -1323.336595 -0.00000337 down 2.400e-07 P1 (1)
875/13 -1.790492 0.111321 870.281105 68.003836 -1166.778149 -0.00000023 down 4.220e-07 P1 (1)
875/14 -1.773727 0.113878 890.273621 69.093816 -1841.057710 -0.00000346 down 6.310e-06 P1 (1)
875/15 -1.789958 0.112639 880.585752 68.060889 -1232.485324 -0.00000094 down 2.930e-06 P1 (1)
875/16 -1.787930 0.111950 875.201104 68.044741 -1141.972635 -0.00000123 down 6.690e-07 P1 (1)
875/2 -1.788790 0.111039 868.077695 68.044874 -1287.933730 -0.00000172 down 9.260e-07 P1 (1)
875/3 -1.740788 0.112484 879.376147 69.430787 -1202.475537 0.00000238 up 7.470e-06 P1 (1)
875/4 -1.791275 0.111318 870.261149 67.835712 -1028.276183 0.00000059 up 2.600e-07 P1 (1)
875/5 -1.789245 0.111534 871.946141 68.349475 -1439.151265 -0.00000166 down 1.630e-06 P1 (1)
875/6 -1.788501 0.112045 875.944435 68.214280 -1265.671763 -0.00000035 down 1.460e-06 P1 (1)
875/7 -1.789521 0.111444 871.243560 68.088168 -1222.009750 0.00000004 up 3.660e-06 P1 (1)
875/8 -1.785956 0.111774 873.822161 68.886007 -1845.674170 -0.00000645 down 2.420e-07 P1 (1)
875/9 -1.770524 0.113532 887.563706 68.940711 -1553.742860 -0.00000118 down 6.370e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 55 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 29
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 11 | 5 | 16
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1156 | 0 | 4 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 962.64 K
Uncertainty = 42.44 K
====================================
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 -1.678840 0.124745 975.229641 71.016944 -864.041749 0.00000718 up 3.360e-05 P1 (1)
1000/2 -1.736353 0.128250 1002.631826 69.880534 -1464.269325 0.00000128 up 1.660e-06 P1 (1)
1000/3 -1.765921 0.126298 987.369035 69.003618 -1426.144234 0.00000123 up 2.190e-06 P1 (1)
1000/4 -1.766089 0.126779 991.129691 69.013228 -1098.006864 0.00000076 up 1.280e-06 P1 (1)
1000/5 -1.685111 0.127112 993.730508 71.112372 -924.449277 0.00000351 up 3.770e-05 P1 (1)
1000/6 -1.765167 0.127994 1000.631589 69.387872 -1501.654210 -0.00000283 down 1.240e-06 P1 (1)
1000/7 -1.764884 0.127550 997.156192 69.463309 -1752.586330 -0.00000458 down 1.970e-06 P1 (1)
1000/8 -1.764391 0.126489 988.859347 69.029870 -1399.425190 0.00000042 up 7.560e-07 P2_1 (4)
1125/1 -1.663020 0.141970 1109.886425 71.837473 -1158.259405 0.00000203 up 4.150e-05 P1 (1)
1125/2 -1.673153 0.145635 1138.537631 71.705675 -1239.802376 0.00000067 up 4.600e-05 P1 (1)
1125/3 -1.741538 0.144409 1128.959600 70.054184 -1419.440580 0.00000115 up 9.030e-07 P1 (1)
1125/4 -1.653838 0.141886 1109.233100 71.991004 -1365.391428 0.00000449 up 4.510e-05 P1 (1)
1156/1 -1.655201 0.147991 1156.962350 71.712603 -854.210459 0.00000658 up 1.720e-05 P1 (1)
1156/2 -1.714335 0.150282 1174.870735 71.058285 -1604.378267 -0.00000217 down 9.300e-06 P1 (1)
1156/3 -1.652575 0.146733 1147.122530 71.730955 -609.588552 0.00000368 up 2.800e-05 P1 (1)
1156/4 -1.650922 0.147010 1149.290390 71.641654 -830.701552 0.00000542 up 5.770e-05 P1 (1)
1187/1 -1.645887 0.152052 1188.705095 71.579586 -890.503934 0.00000531 up 4.170e-05 P1 (1)
1187/2 -1.644959 0.150113 1173.552060 71.659702 -730.830514 0.00000442 up 4.180e-05 P1 (1)
1187/3 -1.648998 0.152223 1190.045575 71.052199 -227.658146 0.00000919 up 4.140e-05 P1 (1)
1187/4 -1.658928 0.152747 1194.139215 71.479542 -513.037051 0.00000509 up 4.640e-05 P1 (1)
1250/1 -1.636733 0.158017 1235.344020 72.325137 -973.581065 0.00000429 up 5.070e-05 P1 (1)
1250/2 -1.646826 0.159508 1246.999405 72.082215 -911.336561 0.00000439 up 6.260e-05 P1 (1)
1250/3 -1.630935 0.159530 1247.168295 72.070371 -190.770694 0.00000771 up 5.270e-05 P1 (1)
1250/4 -1.631074 0.158890 1242.162545 72.458356 -861.130099 0.00000630 up 5.550e-05 P1 (1)
1500/1 -1.592765 0.191198 1494.745865 73.589248 -449.297895 0.00000274 up 7.070e-05 P1 (1)
1500/2 -1.594835 0.191442 1496.648630 73.322584 -179.388635 0.00000435 up 8.140e-05 P1 (1)
1500/3 -1.586134 0.189891 1484.520825 73.171269 -111.477184 0.00000319 up 8.790e-05 P1 (1)
1500/4 -1.597537 0.190211 1487.028750 73.075770 -220.937451 0.00000354 up 7.270e-05 P1 (1)
2000/1 -1.510914 0.254503 1989.650130 75.605843 1116.235260 0.00000595 up 2.170e-04 P1 (1)
2000/2 -1.519006 0.255197 1995.068205 75.430344 888.787660 0.00000584 up 1.000e-04 P1 (1)
500/1 -1.857385 0.064307 502.735844 64.358109 379.625403 -0.00000054 down 1.600e-06 P1 (1)
625/1 -1.835370 0.079539 621.816890 65.627168 -336.621320 -0.00000033 down 5.790e-07 P1 (1)
625/2 -1.836498 0.080317 627.900958 65.519230 -132.041792 -0.00000036 down 2.010e-07 P1 (1)
625/3 -1.834608 0.079967 625.159954 65.755603 -445.819610 -0.00000329 down 7.450e-07 P1 (1)
625/4 -1.834602 0.081341 635.908050 66.310706 -933.475899 -0.00000492 down 2.120e-06 P1 (1)
750/1 -1.796919 0.098191 767.638444 67.990447 -1532.106359 -0.00000555 down 6.740e-06 P1 (1)
750/2 -1.813708 0.096086 751.175484 66.860559 -859.664946 -0.00000232 down 4.440e-07 P1 (1)
750/3 -1.812568 0.096342 753.179722 67.089266 -1062.198792 -0.00000014 down 2.120e-07 P1 (1)
750/4 -1.813922 0.096147 751.658045 66.740123 -645.436843 0.00000016 up 1.470e-06 P1 (1)
875/1 -1.763084 0.112043 875.923097 68.686414 -1288.056783 0.00000155 up 3.950e-06 P1 (1)
875/10 -1.791413 0.112026 875.792350 68.032998 -1304.866285 0.00000013 up 5.440e-07 P1 (1)
875/11 -1.786599 0.111973 875.377241 68.456776 -1528.209975 -0.00000340 down 9.960e-08 P1 (1)
875/12 -1.786480 0.111190 869.257272 68.389728 -1323.336595 -0.00000337 down 2.400e-07 P1 (1)
875/13 -1.790492 0.111321 870.281105 68.003836 -1166.778149 -0.00000023 down 4.220e-07 P1 (1)
875/14 -1.773727 0.113878 890.273621 69.093816 -1841.057710 -0.00000346 down 6.310e-06 P1 (1)
875/15 -1.789958 0.112639 880.585752 68.060889 -1232.485324 -0.00000094 down 2.930e-06 P1 (1)
875/16 -1.787930 0.111950 875.201104 68.044741 -1141.972635 -0.00000123 down 6.690e-07 P1 (1)
875/2 -1.788790 0.111039 868.077695 68.044874 -1287.933730 -0.00000172 down 9.260e-07 P1 (1)
875/3 -1.740788 0.112484 879.376147 69.430787 -1202.475537 0.00000238 up 7.470e-06 P1 (1)
875/4 -1.791275 0.111318 870.261149 67.835712 -1028.276183 0.00000059 up 2.600e-07 P1 (1)
875/5 -1.789245 0.111534 871.946141 68.349475 -1439.151265 -0.00000166 down 1.630e-06 P1 (1)
875/6 -1.788501 0.112045 875.944435 68.214280 -1265.671763 -0.00000035 down 1.460e-06 P1 (1)
875/7 -1.789521 0.111444 871.243560 68.088168 -1222.009750 0.00000004 up 3.660e-06 P1 (1)
875/8 -1.785956 0.111774 873.822161 68.886007 -1845.674170 -0.00000645 down 2.420e-07 P1 (1)
875/9 -1.770524 0.113532 887.563706 68.940711 -1553.742860 -0.00000118 down 6.370e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out
Collected 55 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 29
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 11 | 5 | 16
1000 | 6 | 2 | 8
1125 | 1 | 3 | 4
1156 | 0 | 4 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 962.71 K
Uncertainty = 42.59 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/cost_table.out
Collected 113 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 55
Total log files (incl. subruns) = 113
Total wall time = 4:59:11
Total seconds = 17951
Total GPU hours = 4.99
====================================
Ba2 1.0 2.5169042299999989 -3.5917737299999999 0.0000000000000000 2.5169042299999989 3.5917737299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.1900451800000003 Ba 2 direct 0.2532260300000000 0.2532260300000000 0.2500000000000000 Ba 0.7467739700000000 0.7467739700000000 0.7500000000000000 Ba
No output files have been received yet.