Melting Temperature Fit
Download MPFit Figure
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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
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/projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps
['Ba']
elements: ['Ba']
counts: [48]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 170.958971
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2746.053360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5839.777740
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3621.375600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4983.371050
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7600.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7589.0480861307142
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4351.950120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7591.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7612.9742499280082
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3777.780260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7378.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7379.9148293779454
500 1 0 1
1000 1 0 1
1125 1 0 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3560.705640
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 = 3524.016180
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 = 3298.509300
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4366.682260
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 = 3781.271570
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 = 3644.469330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 980.85 K
Uncertainty = 203.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 982.47775045494063 203.65276883869365
500 1 0 1
1000 1 0 1
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3212.869690
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 = 2810.736700
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 = 3504.554600
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 736.86 K
Uncertainty = 252.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 736.92628690693175 252.08569110645226
500 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 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: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1844.798430
Converged!
Now running full trajectory...
Completed!
==============================
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
750, 750, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 835.69 K
Uncertainty = 195.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 836.07139520620535 195.00106530148787
500 1 0 1
750 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 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: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2370.206930
Converged!
Now running full trajectory...
Completed!
==============================
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
875, 875, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 904.80 K
Uncertainty = 146.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 904.72224094526473 145.77661459635306
500 1 0 1
750 1 0 1
875 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2312.970420
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 = 2747.225070
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 = 2334.112060
Converged!
Now running full trajectory...
Completed!
==============================
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
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 919.41 K
Uncertainty = 108.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 919.11215813886884 108.62007526976599
500 1 0 1
750 1 0 1
875 3 1 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1956.101050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1795.682773
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2033.159210
Converged!
Now running full trajectory...
Completed!
==============================
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
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 954.14 K
Uncertainty = 60.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 954.54978815973107 61.024902343384682
500 1 0 1
750 4 0 4
875 3 1 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 954.54978815973107 61.024902343384682
possibilities:
current fit
1 954.42848065033752 60.907710807140347
possibilities:
500.00000000000000 2 0 2
1 954.63114422661408 60.264916229114945
750.00000000000000 8 0 8
1 964.61261519570917 52.404640149715178
750.00000000000000 7 1 8
1 935.59706701803088 68.938811983285106
875.00000000000000 6 2 8
1 958.84536055075318 53.686844068555757
875.00000000000000 5 3 8
1 931.82476668892980 59.006779617952503
1000.0000000000000 2 6 8
1 940.33150371519741 52.869531614318539
1000.0000000000000 4 4 8
1 992.44160430150987 60.374012997409523
1125.0000000000000 2 6 8
1 958.27326435175735 60.428676120216807
1125.0000000000000 1 7 8
1 940.19686577088555 50.113996741159824
1250.0000000000000 0 8 8
1 947.20306530399978 52.903593343564047
1250.0000000000000 1 7 8
1 964.02454335886762 69.842404395654924
1500.0000000000000 0 2 2
1 953.30563801280459 59.149673245593910
1500.0000000000000 0 2 2
1 953.07966729625957 58.653316947516466
2000.0000000000000 0 2 2
1 953.93918089296506 59.764162510629767
625.00000000000000 4 0 4
1 957.66157669173901 56.275389241298420
812.50000000000000 3 1 4
1 945.60248274657101 59.751201079854624
937.50000000000000 2 2 4
1 948.80199530730863 53.847990993236550
1062.5000000000000 1 3 4
1 951.89277390111772 56.037184684653560
1187.5000000000000 0 4 4
1 945.17835857238458 51.434043221227867
1375.0000000000000 0 4 4
1 950.24016858745438 54.386930169932235
1750.0000000000000 0 4 4
1 952.82895841668596 56.426222726014430
=== Find next job to run ===
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 1125.0000000000000 K
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
1125, 1125, 8
Adaptive temp step = 100
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2788.473190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3629.329010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3552.106150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4072.637340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 958.34 K
Uncertainty = 60.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 958.40187347137476 60.487803477872802
500 1 0 1
750 4 0 4
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 958.40187347137476 60.487803477872802
possibilities:
current fit
1 958.29994240568976 60.663451162308448
possibilities:
500.00000000000000 2 0 2
1 958.88518603485193 59.757175389191971
750.00000000000000 8 0 8
1 971.31041018730150 50.438196769020777
750.00000000000000 7 1 8
1 936.68734659442725 64.132790555721073
875.00000000000000 6 2 8
1 963.04908809191909 52.327196152814572
875.00000000000000 5 3 8
1 934.97931722800467 58.742132611557999
1000.0000000000000 2 6 8
1 943.38812225620632 55.271388477187280
1000.0000000000000 4 4 8
1 990.56874038463275 55.391387069165830
1125.0000000000000 4 12 16
1 961.42378598638834 59.236260240918888
1125.0000000000000 2 14 16
1 939.23147384684842 48.984109977997178
1250.0000000000000 0 8 8
1 953.76451874893780 54.155247095378030
1250.0000000000000 1 7 8
1 962.97303989340867 66.898033201608271
1500.0000000000000 0 2 2
1 957.96147910709544 58.740512186190770
1500.0000000000000 0 2 2
1 958.22662126969385 58.711026122225753
2000.0000000000000 0 2 2
1 958.49965181653022 59.535211955296425
625.00000000000000 4 0 4
1 963.40274196328437 55.009954481847821
812.50000000000000 3 1 4
1 949.24282930298773 56.975552982258804
937.50000000000000 2 2 4
1 952.19658020837039 54.472016652838299
1062.5000000000000 1 3 4
1 954.70950763940903 56.681327097422759
1187.5000000000000 0 4 4
1 950.97661450569865 53.279699601085589
1375.0000000000000 0 4 4
1 956.38457241676178 55.026930896009695
1750.0000000000000 0 4 4
1 958.28748032288104 56.691978990180715
=== Find next job to run ===
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 750.00000000000000 K
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
750, 750, 8
Adaptive temp step = 100
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2408.593330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2560.723370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2166.526156
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2026.776620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/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
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 937.17 K
Uncertainty = 63.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 937.23848898704136 64.059966749506486
500 1 0 1
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 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: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1078.932936
Converged!
Now running full trajectory...
Completed!
==============================
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
625, 625, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 938.83 K
Uncertainty = 62.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 938.51450610394579 62.124058869087065
500 1 0 1
625 1 0 1
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 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: 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1343.897086
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1299.405691
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1491.339135
Converged!
Now running full trajectory...
Completed!
==============================
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
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 942.16 K
Uncertainty = 58.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 942.40169795238467 58.809244233867041
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 942.40169795238467 58.809244233867041
possibilities:
current fit
1 942.15106750343341 58.561697786488011
possibilities:
500.00000000000000 2 0 2
1 942.31670167790173 58.491601156118634
625.00000000000000 8 0 8
1 945.16619999117086 56.366341114829467
625.00000000000000 7 1 8
1 923.51412746675078 72.973789877687409
750.00000000000000 14 2 16
1 942.68849502954458 55.308418180197819
750.00000000000000 14 2 16
1 942.71704154537395 55.153245209634996
875.00000000000000 6 2 8
1 951.54118564807709 54.309070454678981
875.00000000000000 4 4 8
1 907.35481360659378 53.676244187145620
1000.0000000000000 2 6 8
1 929.99136929142310 51.830263019066685
1000.0000000000000 4 4 8
1 975.88092927377284 60.555739413527334
1125.0000000000000 4 12 16
1 945.34673869627670 53.702271666616234
1125.0000000000000 2 14 16
1 914.22003906700013 45.773043306110118
1250.0000000000000 0 8 8
1 931.52890901734975 51.595882167749693
1250.0000000000000 1 7 8
1 951.14637142425329 60.072863002745017
1500.0000000000000 0 2 2
1 940.63641155943799 57.238396260517348
1500.0000000000000 0 2 2
1 940.60676162208927 57.096713890524391
2000.0000000000000 0 2 2
1 941.65691540743808 57.783013225957866
562.50000000000000 4 0 4
1 943.57846391384498 57.158380955684123
687.50000000000000 3 1 4
1 925.90100601052950 64.905660602601699
812.50000000000000 3 1 4
1 940.54174288532931 55.899516301271433
937.50000000000000 2 2 4
1 941.14017763792197 53.893637953802447
1062.5000000000000 1 3 4
1 938.70843833019842 53.396348024372919
1187.5000000000000 0 4 4
1 928.72557032048758 50.735024572589609
1375.0000000000000 0 4 4
1 934.89460872552161 53.038815031249207
1750.0000000000000 0 4 4
1 938.70944865259958 54.953948956951322
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4143.981290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4410.679490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3705.032080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3452.234000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 928.85 K
Uncertainty = 50.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 928.68498500754163 50.743443072597337
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1187 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 928.68498500754163 50.743443072597337
possibilities:
current fit
1 928.87949492808252 50.895791326237081
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 -1.765256 0.126723 990.694613 67.034315 -1625.686044 -0.00000503 down 1.470e-06
1000/2 -1.737224 0.129536 1012.686353 67.586216 -1534.493965 -0.00000236 down 3.960e-06
1000/3 -1.769901 0.127324 995.386993 66.541230 -1164.776611 -0.00000071 down 6.110e-06
1000/4 -1.701080 0.127951 1000.290788 67.738841 -790.390512 0.00000536 up 4.480e-06
1125/1 -1.730336 0.143531 1122.090551 68.186433 -1944.852363 -0.00000712 down 1.980e-06
1125/2 -1.668704 0.145164 1134.857455 69.474498 -1631.652495 -0.00000183 down 3.240e-05
1125/3 -1.650105 0.143096 1118.688700 69.709579 -1424.732761 0.00000360 up 5.150e-05
1125/4 -1.662083 0.145403 1136.723690 68.993715 -798.887784 0.00000512 up 3.370e-05
1125/5 -1.723879 0.145903 1140.638531 68.214729 -1933.101485 -0.00000364 down 2.550e-07
1125/6 -1.661876 0.143758 1123.867105 69.272289 -1399.958930 0.00000426 up 1.090e-05
1125/7 -1.706779 0.142612 1114.905065 68.094300 -1290.922555 0.00000169 up 5.920e-06
1125/8 -1.658107 0.144353 1128.522215 69.430077 -1390.252229 0.00000293 up 3.160e-05
1187/1 -1.656009 0.148008 1157.096515 69.612970 -1348.821079 0.00000331 up 3.420e-05
1187/2 -1.642590 0.151851 1187.135225 69.930318 -1296.538121 0.00000468 up 3.470e-05
1187/3 -1.726737 0.151620 1185.328180 67.654860 -1044.630903 0.00000206 up 3.020e-06
1187/4 -1.652151 0.151716 1186.082475 69.449285 -1045.453938 0.00000230 up 5.700e-05
1250/1 -1.634642 0.159485 1246.813975 70.537260 -1221.791964 0.00000085 up 1.550e-05
1250/2 -1.639348 0.158196 1236.737500 70.208058 -1596.014046 0.00000070 up 5.780e-05
1250/3 -1.642242 0.159829 1249.506035 69.990604 -1682.597668 0.00000132 up 4.350e-05
1250/4 -1.638290 0.159129 1244.032765 69.985781 -1015.628932 0.00000301 up 3.010e-05
1500/1 -1.595772 0.190294 1487.671685 71.618446 -866.636050 -0.00000033 down 8.110e-05
2000/1 -1.508382 0.252775 1976.140300 73.512832 1379.532884 0.00000668 up 1.550e-04
500/1 -1.855217 0.063990 500.257897 63.205223 774.289612 -0.00000066 down 9.270e-08
625/1 -1.835581 0.080118 626.341336 64.118760 -11.982220 -0.00000608 down 7.590e-07
625/2 -1.836035 0.079668 622.826769 63.467773 933.058279 -0.00000022 down 8.920e-07
625/3 -1.808528 0.078904 616.857155 64.419663 229.977521 -0.00000034 down 6.160e-07
625/4 -1.835449 0.079934 624.904672 63.557228 857.230022 -0.00000067 down 2.130e-06
750/1 -1.814477 0.095083 743.339203 64.317370 382.556998 -0.00000028 down 1.260e-06
750/2 -1.815539 0.095910 749.801504 64.483142 2.954688 -0.00000149 down 1.780e-07
750/3 -1.815670 0.095167 743.990964 64.405052 165.763480 -0.00000091 down 2.650e-06
750/4 -1.814028 0.095945 750.073471 64.254010 468.814394 -0.00000025 down 2.020e-07
750/5 -1.813083 0.096116 751.413739 64.587821 -3.950973 -0.00000355 down 1.050e-06
750/6 -1.813011 0.096355 753.280410 64.889457 -448.412552 -0.00000823 down 1.810e-06
750/7 -1.813901 0.095906 749.773044 64.684650 -208.245501 -0.00000586 down 3.410e-07
750/8 -1.816625 0.096369 753.392082 64.567480 -106.313344 -0.00000385 down 7.550e-06
875/1 -1.789499 0.110621 864.806219 65.817612 -975.283605 -0.00000534 down 2.260e-06
875/2 -1.777286 0.114617 896.052840 66.304977 -1091.217173 -0.00000259 down 1.370e-06
875/3 -1.788253 0.110544 864.205699 65.874360 -1005.336030 -0.00000502 down 4.040e-07
875/4 -1.725283 0.114200 892.792375 67.536853 -1213.546663 -0.00000086 down 7.150e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 2 | 6 | 8
1187 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 928.65 K
Uncertainty = 50.65 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a8a7042a-21ff-4ba6-adf4-6be1f9e862b0/Ba2/Dir_lammps/cost_table.out
Collected 79 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 39
Total log files (incl. subruns) = 79
Total wall time = 5:00:25
Total seconds = 18025
Total GPU hours = 5.01
====================================
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.