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/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 1105.746737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3744.591360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5775.560750
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3802.460550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 8484.092810
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6391.361670
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4532.704140
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 8276.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8272.2670520654610
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 = 2464.116710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 3021.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3013.6806694809693
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 = 1835.660800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 2995.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 2996.5999839966321
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 = 1647.478850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1820.296390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1722.388860
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 = 2220.549800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2154.380810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2119.363140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 2391.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2375.3570361442025
500 1 0 1
625 4 0 4
750 3 1 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
/data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 2385.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2382.3866450961309
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
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.409630
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 904.41 K
Uncertainty = 330.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 904.98775906964784 333.44281516381295
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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2846.006880
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 = 2915.398880
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 = 3100.102470
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/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 = 1824.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 849.45298379999986 1827.0884559725132
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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3838.015580
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 = 3403.693980
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 = 3540.881820
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 2 | 2 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 916.60 K
Uncertainty = 2375.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 916.60207300000002 2378.2857471937873
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4908.818280
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 2 | 2 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 910.32 K
Uncertainty = 1837.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 910.32496590000005 1826.1637201515578
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4556.220250
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
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 | 2 | 2 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 899.32 K
Uncertainty = 1383.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 899.31892340000013 1379.0691053660983
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4487.059230
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 = 4493.791110
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 = 4707.392380
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 914.06 K
Uncertainty = 1158.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 914.06266148400005 1143.2469674233357
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4636.230320
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 = 4738.461360
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 = 4353.118740
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 920.29 K
Uncertainty = 89.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 920.80619225193141 89.364755897293747
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 920.80619225193141 89.364755897293747
possibilities:
current fit
1 920.42960215158109 89.100254196306139
possibilities:
500.00000000000000 2 0 2
1 921.15361457878100 86.112058430546170
625.00000000000000 8 0 8
1 927.68618681914199 76.050549062406176
625.00000000000000 7 1 8
1 909.97439872817006 118.60045647273286
750.00000000000000 6 2 8
1 918.73530505532563 86.921761408148328
750.00000000000000 6 2 8
1 918.26141621148940 87.124708504411444
875.00000000000000 4 4 8
1 911.58055366021392 81.355805652263044
875.00000000000000 5 3 8
1 943.70223504818318 84.647182031456154
1000.0000000000000 4 4 8
1 935.61329122439940 88.186043980990391
1000.0000000000000 3 5 8
1 901.85785945609223 73.501691968937408
1125.0000000000000 2 6 8
1 916.14588467663827 79.663516603276662
1125.0000000000000 2 6 8
1 916.52411728818504 79.443386271633528
1250.0000000000000 0 8 8
1 898.89051068322510 67.252059632967445
1250.0000000000000 1 7 8
1 923.84274893224392 86.601923587795952
1500.0000000000000 0 2 2
1 914.52007287165020 81.028794518374852
1500.0000000000000 0 2 2
1 914.52171500118334 80.544409230437466
2000.0000000000000 0 2 2
1 916.81618866651070 82.392369572270511
562.50000000000000 4 0 4
1 923.96349208190600 78.448346276882802
687.50000000000000 3 1 4
1 911.18844780906272 97.682492844330525
812.50000000000000 2 2 4
1 899.52523542505969 87.167083435842926
937.50000000000000 2 2 4
1 924.14940662310244 81.772024147742130
1062.5000000000000 1 3 4
1 910.13322497045260 76.059775507053160
1187.5000000000000 0 4 4
1 895.65726332763677 66.366937118235001
1375.0000000000000 0 4 4
1 903.12567644812862 68.922609715006203
1750.0000000000000 0 4 4
1 909.17768098592205 72.143778039502592
=== 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2873.555110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 914.32 K
Uncertainty = 80.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 914.06555717430922 80.590998547224601
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 914.06555717430922 80.590998547224601
possibilities:
current fit
1 914.39261786057511 80.591362451785685
possibilities:
500.00000000000000 2 0 2
1 915.34097294323760 79.099181804048953
625.00000000000000 8 0 8
1 923.71322689983606 71.462752269592571
625.00000000000000 7 1 8
1 896.48345217940675 97.106735606377129
750.00000000000000 6 2 8
1 911.41295017466337 77.373071491086961
750.00000000000000 6 2 8
1 911.49424126814199 77.469046923818937
875.00000000000000 4 4 8
1 906.22413941207287 73.402094486232144
875.00000000000000 5 3 8
1 937.07423503656241 75.196481209219414
1000.0000000000000 4 4 8
1 929.73456102677505 78.997287223304426
1000.0000000000000 3 5 8
1 899.59126179362704 69.565919486852522
1125.0000000000000 2 6 8
1 913.53887118752016 75.223345262491165
1125.0000000000000 2 6 8
1 913.50765077484357 74.822291711311550
1250.0000000000000 0 8 8
1 897.64876512010733 65.939134196197102
1250.0000000000000 1 7 8
1 920.40271793781608 81.508075813645760
1500.0000000000000 0 4 4
1 908.38366090821330 72.546150663529545
1500.0000000000000 0 4 4
1 907.93003508420225 72.447249634896508
2000.0000000000000 0 2 2
1 912.46693722285954 76.983831676656024
562.50000000000000 4 0 4
1 919.82870755453166 73.777952097228891
687.50000000000000 3 1 4
1 902.30705962898446 84.925807787476629
812.50000000000000 2 2 4
1 893.48918639928786 77.348363305252747
937.50000000000000 2 2 4
1 918.61170787107437 74.191362466373448
1062.5000000000000 1 3 4
1 907.11198935923471 72.530866696909740
1187.5000000000000 0 4 4
1 894.32912322692061 64.995335222008521
1375.0000000000000 0 4 4
1 902.12459835759262 67.202096332532832
1750.0000000000000 0 4 4
1 907.13953542665718 69.955007058248754
=== 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3375.006220
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 = 2939.247510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 907.84 K
Uncertainty = 72.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 908.12954156790113 72.749523204511448
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 908.12954156790113 72.749523204511448
possibilities:
current fit
1 907.90589261094078 73.058325137371753
possibilities:
500.00000000000000 2 0 2
1 909.10579507816101 71.521249236445712
625.00000000000000 8 0 8
1 917.69705256599161 65.574942636910947
625.00000000000000 7 1 8
1 882.72227993199999 81.338116070939392
750.00000000000000 6 2 8
1 903.09925284385281 68.162694885318842
750.00000000000000 6 2 8
1 903.21949759849622 68.410617714654535
875.00000000000000 4 4 8
1 900.13632827206311 65.943130161781880
875.00000000000000 5 3 8
1 930.00971820638324 65.866111485403550
1000.0000000000000 4 4 8
1 923.67595385485004 70.543826884045998
1000.0000000000000 3 5 8
1 896.95545499963339 65.145339524670291
1125.0000000000000 2 6 8
1 910.13663595643015 69.988667327907635
1125.0000000000000 2 6 8
1 909.76327657280024 69.972684756527812
1250.0000000000000 0 8 8
1 896.13084104944869 63.404933334979042
1250.0000000000000 1 7 8
1 915.69918296042351 74.947522439662336
1500.0000000000000 0 8 8
1 902.40475702276524 65.938301035498938
1500.0000000000000 0 8 8
1 902.19379198248475 65.949977393389261
2000.0000000000000 0 2 2
1 906.84775402212529 71.239014857209042
562.50000000000000 4 0 4
1 913.90496824766399 67.891349842547584
687.50000000000000 3 1 4
1 892.21471413347081 73.379411524653975
812.50000000000000 2 2 4
1 886.25822310573790 68.277672391086455
937.50000000000000 2 2 4
1 913.46905355342278 66.690028975699562
1062.5000000000000 1 3 4
1 904.78481283186647 67.682887667188140
1187.5000000000000 0 4 4
1 892.72619578828039 62.842517016443644
1375.0000000000000 0 4 4
1 900.12017040293256 64.911316390460826
1750.0000000000000 0 4 4
1 903.88987948818465 67.370023161353927
=== 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5150.546440
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3110.032910
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 = 2740.509310
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 = 2790.484790
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 = 2186.294580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 21
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 893.09 K
Uncertainty = 62.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 892.95838577658014 62.413223788972715
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 2 2 4
1125 1 3 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 892.95838577658014 62.413223788972715
possibilities:
current fit
1 893.15687563750953 62.462206576638252
possibilities:
500.00000000000000 2 0 2
1 893.56313307360824 62.203119984244985
625.00000000000000 8 0 8
1 902.08345658226835 56.764019720435165
625.00000000000000 7 1 8
1 860.56168973266631 66.249500480416913
750.00000000000000 6 2 8
1 886.33614918764783 57.271340132015027
750.00000000000000 6 2 8
1 886.48849282432957 57.100437754366610
875.00000000000000 4 4 8
1 887.88840498411582 56.574407890099202
875.00000000000000 5 3 8
1 914.66513242624762 54.975622653978569
1000.0000000000000 4 4 8
1 909.59461527821918 60.716203011142682
1000.0000000000000 3 5 8
1 887.43691998029840 58.278346600422651
1125.0000000000000 2 6 8
1 897.72737056393180 62.811116625557851
1125.0000000000000 2 6 8
1 897.41712383572167 62.517532604577866
1187.0000000000000 0 8 8
1 884.91694510921957 57.986345906565120
1187.0000000000000 1 7 8
1 899.20079389748457 64.708680028617039
1250.0000000000000 0 8 8
1 887.54891045497129 58.793204914830604
1250.0000000000000 0 8 8
1 887.01842978852630 58.629483631652136
1500.0000000000000 0 8 8
1 891.19658560227799 59.809094577921059
1500.0000000000000 0 8 8
1 891.06037873045284 59.811156744165501
2000.0000000000000 0 2 2
1 893.05313225188206 62.295782618902649
562.50000000000000 4 0 4
1 897.93316080674072 58.984416256472350
687.50000000000000 3 1 4
1 873.03062184753549 61.168247136036385
812.50000000000000 2 2 4
1 872.31487702747597 57.667911196514794
937.50000000000000 2 2 4
1 900.95111595189121 57.448473887254366
1062.5000000000000 1 3 4
1 893.76735944530492 60.318055498064425
1156.0000000000000 0 4 4
1 883.40292156363364 57.752142680741287
1218.5000000000000 0 4 4
1 885.92658320104044 58.091833784851431
1375.0000000000000 0 4 4
1 890.11042795800392 59.375080821248346
1750.0000000000000 0 4 4
1 892.08228378215404 60.422924806550135
=== 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
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3019.542690
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 = 2874.158190
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 = 2818.501470
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 = 3144.863600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 22
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 914.10 K
Uncertainty = 54.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 914.33274515533526 54.826037200154786
500 1 0 1
625 4 0 4
750 3 1 4
875 5 3 8
1000 2 2 4
1125 1 3 4
1187 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 914.33274515533526 54.826037200154786
possibilities:
current fit
1 914.40439646515563 54.654761018801864
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -1.686926 0.128201 1002.244223 70.952006 -1042.367928 0.00000564 up 5.350e-05 P1 (1)
1000/2 -1.741240 0.126567 989.474718 69.836736 -1422.315018 0.00000049 up 1.340e-05 P1 (1)
1000/3 -1.767670 0.126451 988.564346 68.998869 -1403.009185 0.00000086 up 2.520e-06 P1 (1)
1000/4 -1.766267 0.126820 991.448332 69.013409 -1102.526744 0.00000072 up 1.250e-06 P1 (1)
1125/1 -1.665115 0.142222 1111.856525 71.728409 -1317.964986 0.00000157 up 3.810e-05 P1 (1)
1125/2 -1.664263 0.145939 1140.921430 71.707147 -929.253692 0.00000281 up 2.450e-05 P1 (1)
1125/3 -1.738011 0.143716 1123.539796 70.073611 -1383.347394 0.00000198 up 8.940e-07 P1 (1)
1125/4 -1.671318 0.143288 1120.192934 71.706728 -1279.442559 0.00000106 up 5.810e-05 P1 (1)
1187/1 -1.656710 0.150650 1177.749240 71.610753 -566.303090 0.00000286 up 3.190e-05 P1 (1)
1187/2 -1.645815 0.150698 1178.124480 71.666430 -467.585798 0.00000447 up 4.450e-05 P1 (1)
1187/3 -1.659064 0.153238 1197.982720 70.991070 -277.941445 0.00000695 up 4.030e-05 P1 (1)
1187/4 -1.654709 0.151138 1181.562000 71.377067 -471.004689 0.00000573 up 1.860e-05 P1 (1)
1250/1 -1.642206 0.160199 1252.402415 72.180728 -496.006790 0.00000385 up 5.210e-05 P1 (1)
1250/2 -1.635407 0.157591 1232.008075 72.069181 -627.755055 0.00000631 up 3.530e-05 P1 (1)
1250/3 -1.635077 0.158982 1242.886690 71.997675 -689.773423 0.00000700 up 3.460e-05 P1 (1)
1250/4 -1.643821 0.158491 1239.047465 72.350871 -921.846238 0.00000318 up 4.050e-05 P1 (1)
1500/1 -1.592842 0.193106 1509.655840 73.386657 -347.434446 0.00000379 up 6.050e-05 P1 (1)
1500/2 -1.593979 0.190270 1487.488040 72.984705 -155.667554 0.00000553 up 6.760e-05 P1 (1)
1500/3 -1.606519 0.190972 1492.971710 73.261930 -276.985677 -0.00000086 down 9.650e-05 P1 (1)
1500/4 -1.601259 0.192819 1507.417610 73.036925 -114.322624 0.00000212 up 5.600e-05 P1 (1)
2000/1 -1.518290 0.251646 1967.314675 75.523815 809.311800 0.00000634 up 1.690e-04 P1 (1)
500/1 -1.857385 0.064307 502.735834 64.358110 379.624351 -0.00000054 down 1.600e-06 P1 (1)
625/1 -1.835368 0.079538 621.811295 65.627161 -336.393718 -0.00000033 down 5.800e-07 P1 (1)
625/2 -1.836498 0.080317 627.901077 65.519229 -132.047005 -0.00000036 down 2.010e-07 P1 (1)
625/3 -1.834615 0.079968 625.175422 65.755494 -445.359684 -0.00000329 down 7.420e-07 P1 (1)
625/4 -1.834585 0.081379 636.199198 66.311068 -936.940605 -0.00000491 down 2.120e-06 P1 (1)
750/1 -1.796852 0.098232 767.956103 67.990750 -1527.122250 -0.00000554 down 6.700e-06 P1 (1)
750/2 -1.813706 0.096085 751.173206 66.860665 -859.688019 -0.00000231 down 4.450e-07 Pm (6)
750/3 -1.812523 0.096349 753.231479 67.088316 -1066.028486 -0.00000013 down 2.560e-07 P1 (1)
750/4 -1.813920 0.096146 751.648414 66.740110 -645.437823 0.00000016 up 1.470e-06 P1 (1)
875/1 -1.766087 0.112922 882.801123 68.683613 -1222.255834 0.00000081 up 3.120e-06 P1 (1)
875/2 -1.788792 0.111048 868.146442 68.045036 -1288.651030 -0.00000172 down 9.240e-07 P1 (1)
875/3 -1.742734 0.112249 877.536243 69.434152 -1267.075167 0.00000187 up 7.840e-06 P1 (1)
875/4 -1.791280 0.111320 870.277177 67.835718 -1028.571596 0.00000059 up 2.610e-07 P1 (1)
875/5 -1.789071 0.111494 871.637387 68.350907 -1436.155455 -0.00000163 down 1.680e-06 P1 (1)
875/6 -1.788577 0.111868 874.557804 68.216483 -1241.606693 -0.00000037 down 1.510e-06 P1 (1)
875/7 -1.789451 0.111415 871.019005 68.087924 -1224.527565 0.00000006 up 3.640e-06 P1 (1)
875/8 -1.785467 0.111494 871.634631 68.888670 -1836.748315 -0.00000636 down 4.290e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 22
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 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 914.49 K
Uncertainty = 55.26 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 38
Total log files (incl. subruns) = 80
Total wall time = 5:17:11
Total seconds = 19031
Total GPU hours = 5.29
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 914.4934724640062
STD_LMP = 55.26388374402238
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -1.78648235
PBE_energy_eV_per_atom = -1.79149261
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -1.77379347
PBE_energy_eV_per_atom = -1.77833728
DH_LMP_raw_PBE = 0.01268888 eV/atom
DH_LMP_PBE = 0.01268888 eV/atom
DH_PBE = 0.01315533 eV/atom
Cp_solid_PBE = 1.91617861e-04 eV/atom/K
Cp_liquid_PBE = 2.37810612e-04 eV/atom/K
Cp_avg_PBE = 2.14714236e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01315533 eV/atom
MT_PBE = 948.11085048 K
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.