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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1105.746920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3744.591260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5775.560310
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3802.461610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 8484.093300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6391.356320
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4532.696420
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 8273.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8251.6720198689527
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2464.116600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 3019.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3019.4541125597884
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1835.660650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 3003.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3004.4367748085983
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1647.479100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1820.296430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1722.388890
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2220.549810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2154.380330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2119.362490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2368.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2383.6020766639626
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.409340
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 905.06 K
Uncertainty = 333.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 906.43810331528346 334.44764549105707
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2846.007610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2915.399020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3100.102480
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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 1819.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 849.45298379999986 1822.8797257270487
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3838.015500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3403.695520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3540.878030
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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2753.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 992.53606400000001 2753.5265238663524
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4908.815920
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2576.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 966.54136800000003 2580.8704623044105
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4556.219350
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2020.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 950.10292799699994 2027.3023597137076
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4487.062270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4493.785730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4707.394180
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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 1697.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 955.11925237600008 1701.5645797839620
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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4636.231360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4738.460150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4353.120260
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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 973.40 K
Uncertainty = 127.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 973.82478731750336 128.89765183966503
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
1 973.82478731750336 128.89765183966503
possibilities:
current fit
1 973.51746704808386 127.02149888678628
possibilities:
500.00000000000000 2 0 2
1 970.52919972065240 116.94273490645804
625.00000000000000 8 0 8
1 971.59574413648033 95.801065423942077
625.00000000000000 7 1 8
1 1041.8707168860215 341.25874821190166
750.00000000000000 6 2 8
1 973.41433172703887 134.37022435043866
750.00000000000000 6 2 8
1 972.84585620354653 134.92346769014483
875.00000000000000 4 4 8
1 957.10159401344731 118.46314386952527
875.00000000000000 6 2 8
1 1023.9378118043036 123.48554039529294
1000.0000000000000 6 2 8
1 1066.4751018555125 243.64840735152083
1000.0000000000000 3 5 8
1 901.59927891748441 73.469714159701155
1125.0000000000000 2 6 8
1 952.57546492425354 91.659880047612816
1125.0000000000000 3 5 8
1 1018.3382254839510 172.84833307828612
1250.0000000000000 0 8 8
1 930.03291368977000 73.154018467185068
1250.0000000000000 1 7 8
1 964.86210435107921 100.62430207829638
1500.0000000000000 0 2 2
1 956.61380937706917 99.050209336971747
1500.0000000000000 0 2 2
1 957.60156822590420 99.358749570142493
2000.0000000000000 0 2 2
1 960.25494608096631 102.59198312988720
562.50000000000000 4 0 4
1 969.00990294892756 99.667853697352015
687.50000000000000 3 1 4
1 980.88017769076635 174.29139232112740
812.50000000000000 2 2 4
1 954.89174580459235 144.76517427455704
937.50000000000000 2 2 4
1 966.77269933387788 113.42541243660888
1062.5000000000000 2 2 4
1 996.70506412965221 137.81251908746583
1187.5000000000000 0 4 4
1 925.43141638862539 72.135545207651745
1375.0000000000000 0 4 4
1 936.04922851089532 75.102517614533781
1750.0000000000000 0 4 4
1 944.25723657313733 79.690380837409819
=== 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 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 2873.561230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 957.26 K
Uncertainty = 99.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 957.55965183491628 99.446079263545272
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
1 957.55965183491628 99.446079263545272
possibilities:
current fit
1 957.39093301255639 99.912764935405846
possibilities:
500.00000000000000 2 0 2
1 956.87240948391866 96.176391706495764
625.00000000000000 8 0 8
1 962.68286126959470 84.876181353746261
625.00000000000000 7 1 8
1 955.36417949115526 150.37713816646462
750.00000000000000 6 2 8
1 953.11569649875878 100.10547411934404
750.00000000000000 6 2 8
1 953.35529480566697 100.78165255769566
875.00000000000000 4 4 8
1 941.75284657806367 92.104811550237613
875.00000000000000 6 2 8
1 1005.7457186164384 93.099617301183230
1000.0000000000000 6 2 8
1 1012.2240491547747 124.49621478603144
1000.0000000000000 3 5 8
1 899.56813647891397 69.903952342858801
1125.0000000000000 2 6 8
1 946.56458573727548 82.684668408020187
1125.0000000000000 3 5 8
1 989.41763483666693 115.71113977121156
1250.0000000000000 0 8 8
1 927.68128026152135 70.415239612371820
1250.0000000000000 1 7 8
1 956.85717429116426 89.666204933872663
1500.0000000000000 0 4 4
1 943.62322586509640 81.169207104375602
1500.0000000000000 0 4 4
1 943.25958608679537 81.132294918435917
2000.0000000000000 0 2 2
1 951.74157370662556 89.987111377201444
562.50000000000000 4 0 4
1 959.77703617781060 87.661129857347944
687.50000000000000 3 1 4
1 950.13672884831431 115.39652661466873
812.50000000000000 2 2 4
1 932.41239991244640 102.04663815868415
937.50000000000000 2 2 4
1 954.17998484928933 90.279801494638164
1062.5000000000000 2 2 4
1 978.19004735864428 103.30557233580228
1187.5000000000000 0 4 4
1 923.63872245572043 69.692117931459208
1375.0000000000000 0 4 4
1 933.55660111824284 72.413504224516757
1750.0000000000000 0 4 4
1 941.06414898667379 76.287192974936659
=== 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 ...
==============================
Iteration 1
Current scale = 1.02
Pressure = 4774.096620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 951.28 K
Uncertainty = 89.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 951.59043114633903 89.717972537797081
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
1 951.59043114633903 89.717972537797081
possibilities:
current fit
1 951.14980751882342 89.744150281658250
possibilities:
500.00000000000000 2 0 2
1 951.83554800063814 88.044995631391359
625.00000000000000 8 0 8
1 958.31540934299085 79.310287344982839
625.00000000000000 7 1 8
1 936.32861770131694 115.30539113568939
750.00000000000000 6 2 8
1 946.43395790872444 89.559022351390354
750.00000000000000 6 2 8
1 945.84197217421774 89.021363002084641
875.00000000000000 4 4 8
1 936.29704716374044 82.883327742810181
875.00000000000000 6 2 8
1 998.47987064260599 82.360614998441122
1000.0000000000000 6 2 8
1 999.42879746248809 100.03557701793491
1000.0000000000000 3 5 8
1 899.14887193106460 68.100927505036935
1125.0000000000000 2 6 8
1 944.52276734089162 78.783338126976943
1125.0000000000000 3 5 8
1 979.77463722253458 98.540438738121864
1250.0000000000000 0 8 8
1 927.07700217538456 69.081891037975055
1250.0000000000000 1 7 8
1 954.33255282232551 85.106894605206193
1500.0000000000000 0 4 4
1 941.60406044342892 78.213254664803245
1500.0000000000000 0 4 4
1 941.27502250335306 77.844872486601417
2000.0000000000000 0 4 4
1 945.33073399635430 80.760210171815388
562.50000000000000 4 0 4
1 955.65381622333143 81.470267843170063
687.50000000000000 3 1 4
1 938.72214425794130 98.258582305044726
812.50000000000000 2 2 4
1 924.92285665015186 88.625107316325284
937.50000000000000 2 2 4
1 948.75429457042810 81.851142287392435
1062.5000000000000 2 2 4
1 970.83284489445839 90.176361539608408
1187.5000000000000 0 4 4
1 922.88374536285562 68.178796831776410
1375.0000000000000 0 4 4
1 932.61106246723693 70.996062866646781
1750.0000000000000 0 4 4
1 939.96421870124061 74.760972162403363
=== 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 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3375.003430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 2939.238480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 941.41 K
Uncertainty = 78.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 941.21812475397496 77.973998133039586
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
1 941.21812475397496 77.973998133039586
possibilities:
current fit
1 941.94751996764285 78.357332188841482
possibilities:
500.00000000000000 2 0 2
1 942.46680714976583 76.934473361224974
625.00000000000000 8 0 8
1 949.76760348770767 71.578088186851517
625.00000000000000 7 1 8
1 916.32958735413501 90.046042977696686
750.00000000000000 6 2 8
1 933.41968048726676 75.419391912740110
750.00000000000000 6 2 8
1 933.00964998567758 75.629075741619985
875.00000000000000 4 4 8
1 926.89350707331744 71.572574577657406
875.00000000000000 6 2 8
1 987.68809738079074 70.039829945232484
1000.0000000000000 6 2 8
1 983.32741921902289 79.651143058764887
1000.0000000000000 3 5 8
1 896.79849890393530 64.278132903362646
1125.0000000000000 2 6 8
1 938.83603339724539 72.424527017199395
1125.0000000000000 3 5 8
1 967.42691447679817 82.564843840224114
1250.0000000000000 0 8 8
1 924.56072768663853 66.276775530480151
1250.0000000000000 1 7 8
1 946.91562429876251 77.312725266906313
1500.0000000000000 0 8 8
1 932.23879094062193 68.640380043835407
1500.0000000000000 0 8 8
1 932.10099516666264 69.033043210495592
2000.0000000000000 0 4 4
1 938.45791367605852 73.960703797652457
562.50000000000000 4 0 4
1 946.21703484588920 73.581705331895364
687.50000000000000 3 1 4
1 923.67575724910660 81.350636921024545
812.50000000000000 2 2 4
1 913.87127145112845 75.288308488290951
937.50000000000000 2 2 4
1 940.51802146753778 71.083421106940250
1062.5000000000000 2 2 4
1 960.69459082321112 77.713634815283029
1187.5000000000000 0 4 4
1 920.45695494739755 65.415422606562856
1375.0000000000000 0 4 4
1 929.63754255488948 67.455469102147106
1750.0000000000000 0 4 4
1 935.32368867366199 70.427600478891421
=== 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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3948.507060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3300.983270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3359.341000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3121.202310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 983.47 K
Uncertainty = 79.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 983.16000071117253 79.602683599810959
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
1 983.16000071117253 79.602683599810959
possibilities:
current fit
1 983.54981746522856 79.355017420164131
possibilities:
500.00000000000000 2 0 2
1 983.98991174528510 78.271667940727824
625.00000000000000 8 0 8
1 989.45613081713680 72.810982792506081
625.00000000000000 7 1 8
1 966.67006656715409 103.52807657007610
750.00000000000000 6 2 8
1 974.86035104107236 81.219953837723338
750.00000000000000 6 2 8
1 975.01335785593642 81.771881255407294
875.00000000000000 4 4 8
1 965.46821466704966 76.362606220047468
875.00000000000000 6 2 8
1 1017.6212813182503 70.954192764746523
1000.0000000000000 12 4 16
1 1040.2342836110931 81.362112307701679
1000.0000000000000 6 10 16
1 902.27744176261990 58.583222301182715
1125.0000000000000 2 6 8
1 974.61439816312861 71.041378156462983
1125.0000000000000 3 5 8
1 1002.1953186112518 82.071011535253490
1250.0000000000000 0 8 8
1 962.01239579860430 64.139548305790456
1250.0000000000000 1 7 8
1 983.76025076632004 75.582175074946079
1500.0000000000000 0 8 8
1 971.09717525379415 66.699556720179856
1500.0000000000000 0 8 8
1 971.16505859200913 66.653233584335482
2000.0000000000000 0 4 4
1 978.95903379884032 73.603465361803856
562.50000000000000 4 0 4
1 986.43434611858959 74.162338668945111
687.50000000000000 3 1 4
1 969.30565966491679 89.828764268176613
812.50000000000000 2 2 4
1 956.45714879415050 83.792837953336630
937.50000000000000 2 2 4
1 976.11690697613835 73.925534245624505
1062.5000000000000 2 2 4
1 995.08141098397925 77.854537461926583
1187.5000000000000 0 4 4
1 958.10425817029193 63.588230743247969
1375.0000000000000 0 4 4
1 967.77334359986287 65.299893062394929
1750.0000000000000 0 4 4
1 974.75301484161173 68.630384783028305
=== 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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5150.546740
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3110.030270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 2740.505800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 2790.485460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 2186.298190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 958.07 K
Uncertainty = 63.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 958.26037531797510 63.317862352770874
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
1 958.26037531797510 63.317862352770874
possibilities:
current fit
1 958.15749166816295 63.698680406178077
possibilities:
500.00000000000000 2 0 2
1 958.73855589773552 63.099770516829587
625.00000000000000 8 0 8
1 964.48087490936894 58.873715410191082
625.00000000000000 7 1 8
1 926.95179999075617 74.137526690652763
750.00000000000000 6 2 8
1 946.40141895893055 62.732706969454050
750.00000000000000 6 2 8
1 946.12937065234576 62.929992809695882
875.00000000000000 4 4 8
1 942.38619065129558 60.480115305640695
875.00000000000000 6 2 8
1 990.45394998664824 54.018640347442123
1000.0000000000000 12 4 16
1 1008.2162236708127 58.340526851582354
1000.0000000000000 6 10 16
1 896.54655261038567 53.963969398206132
1125.0000000000000 2 6 8
1 955.93949606888714 60.936818764900906
1125.0000000000000 3 5 8
1 974.99981609210442 65.507575475382694
1187.0000000000000 0 8 8
1 945.05732519433752 56.888228082096759
1187.0000000000000 1 7 8
1 959.51941140053009 62.671818445625455
1250.0000000000000 0 8 8
1 948.40213649684847 57.191503085179683
1250.0000000000000 0 8 8
1 948.42515459775279 57.443862206012241
1500.0000000000000 0 8 8
1 954.32192094035997 59.213217790698209
1500.0000000000000 0 8 8
1 954.85140424918325 58.980552958290716
2000.0000000000000 0 4 4
1 957.08657757950937 61.582582816467152
562.50000000000000 4 0 4
1 961.53030894870608 60.381689344946686
687.50000000000000 3 1 4
1 936.57102125085783 67.831537275427735
812.50000000000000 2 2 4
1 929.77642239419322 64.276370759727911
937.50000000000000 2 2 4
1 954.12864416118259 58.765979601472807
1062.5000000000000 2 2 4
1 971.18212165238822 62.115239497331466
1156.0000000000000 0 4 4
1 942.93224585562916 56.894624822729021
1218.5000000000000 0 4 4
1 947.03754412686249 57.379435973086188
1375.0000000000000 0 4 4
1 952.62302744147644 58.102192185602810
1750.0000000000000 0 4 4
1 955.87888905237617 59.384231489106050
=== 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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.542450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2874.155950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2818.499450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3144.859660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 966.93 K
Uncertainty = 57.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 967.00388567249911 57.280665165685249
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
1 967.00388567249911 57.280665165685249
possibilities:
current fit
1 967.19596835858840 57.525825164242043
possibilities:
500.00000000000000 2 0 2
1 967.67317726631416 57.006476834902962
625.00000000000000 8 0 8
1 970.70183410889479 54.300021623771812
625.00000000000000 7 1 8
1 944.84174874900941 70.449962794173942
750.00000000000000 6 2 8
1 957.14241867176463 58.513064306948067
750.00000000000000 6 2 8
1 957.21769073629946 58.673465530437703
875.00000000000000 10 6 16
1 960.75611520520420 52.067689612275529
875.00000000000000 12 4 16
1 993.28916259420589 48.804835401357472
1000.0000000000000 12 4 16
1 1010.0115767924465 55.341733318143724
1000.0000000000000 7 9 16
1 927.06336188262003 48.169514217873171
1125.0000000000000 2 6 8
1 964.88310868560416 54.478679626421460
1125.0000000000000 3 5 8
1 982.90345919907691 59.784316892871018
1187.0000000000000 0 8 8
1 954.40509622863988 50.216977057519564
1187.0000000000000 1 7 8
1 968.61968079402493 56.163426500233435
1250.0000000000000 0 8 8
1 956.98263599528400 50.838538701728730
1250.0000000000000 0 8 8
1 956.74233981045529 50.611105486170629
1500.0000000000000 0 8 8
1 962.33316950764970 52.778870562266995
1500.0000000000000 0 8 8
1 962.66951855809691 52.466566465083595
2000.0000000000000 0 4 4
1 966.08830575819491 55.615928596721950
562.50000000000000 4 0 4
1 968.88861412736367 55.436238880733718
687.50000000000000 3 1 4
1 950.66372875574143 63.552242012993922
812.50000000000000 2 2 4
1 942.98257420859363 59.618766478499786
937.50000000000000 2 2 4
1 962.73649776527657 53.654019904065755
1062.5000000000000 2 2 4
1 977.73487124945757 56.679685512782754
1156.0000000000000 0 4 4
1 952.16056566444081 50.207118490920116
1218.5000000000000 0 4 4
1 955.50686956957122 50.505815499813835
1375.0000000000000 0 4 4
1 960.54234481331571 52.007885143105611
1750.0000000000000 0 4 4
1 964.37483346545594 53.547473414648543
=== 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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4547.020920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4398.276940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4815.487360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4277.330930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 952.44 K
Uncertainty = 50.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 952.30736505237519 50.063293327914316
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
1 952.30736505237519 50.063293327914316
possibilities:
current fit
1 951.92578940997214 49.902950547274735
possibilities:
500.00000000000000 2 0 2
1 952.48062111180423 49.712228901050139
625.00000000000000 8 0 8
1 956.03469606784131 47.317908292913792
625.00000000000000 7 1 8
1 923.50724223501879 59.511528291167068
750.00000000000000 6 2 8
1 940.37559718964962 50.267505792985013
750.00000000000000 6 2 8
1 940.38286572915683 50.158107001861296
875.00000000000000 10 6 16
1 946.70011922661115 44.072641561031610
875.00000000000000 12 4 16
1 977.48038379134550 40.764929844132872
1000.0000000000000 12 4 16
1 992.27839142376195 46.251058962088180
1000.0000000000000 7 9 16
1 920.97491825610075 44.350726809412315
1125.0000000000000 2 6 8
1 952.85715519700125 48.925889858574536
1125.0000000000000 3 5 8
1 966.10702663105621 52.323118362453513
1156.0000000000000 0 8 8
1 942.96689833999062 45.933759563946417
1156.0000000000000 1 7 8
1 954.17468088621138 49.696225794372864
1187.0000000000000 0 8 8
1 944.47385970006246 46.294294941507005
1187.0000000000000 0 8 8
1 944.47866495462642 46.139698767250074
1250.0000000000000 0 8 8
1 946.95894286455632 46.448799421634149
1250.0000000000000 0 8 8
1 946.83858612400456 46.543700796102769
1500.0000000000000 0 8 8
1 950.78129131718924 47.572370444088996
1500.0000000000000 0 8 8
1 950.55007498766031 47.672256804321130
2000.0000000000000 0 4 4
1 951.92014462379780 49.202426443507917
562.50000000000000 4 0 4
1 954.08208358398736 48.393135815694500
687.50000000000000 3 1 4
1 931.97986106260021 54.301561755048397
812.50000000000000 2 2 4
1 928.11850937935651 50.873838476471704
937.50000000000000 2 2 4
1 949.59057659828784 46.877550790643078
1062.5000000000000 2 2 4
1 963.10749769946892 49.701860174379732
1140.5000000000000 0 4 4
1 942.21463035657541 45.943553238093784
1171.5000000000000 0 4 4
1 943.79371093841019 46.047326929961550
1218.5000000000000 0 4 4
1 946.01433509028186 46.439538153890936
1375.0000000000000 0 4 4
1 949.27798465772810 47.197281574140852
1750.0000000000000 0 4 4
1 951.54837464228626 48.239722819008726
=== 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 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3424.163340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1900 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3398.093270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3468.916970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3452.474620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3359.619150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3510.205880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3659.358350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 2500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3488.585770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 962.57 K
Uncertainty = 42.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 962.44298178207134 42.454915257805020
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
1 962.44298178207134 42.454915257805020
possibilities:
current fit
1 962.53108164012019 42.508447861994028
possibilities:
625, 625, 4
Adaptive temp step = 100
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.