Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -3608.595070
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 23149.922300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35913.303800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7457.511070
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 23149.935600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 7455.200100
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 21073.958970
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -35295.258000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -7523.224310
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 21080.219810
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 5976.779350
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 108983.481300
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 30019.128500
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -15710.662700
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 19355.993490
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 22836.563443
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6630.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.7389909883213
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 87452.018100
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 45458.528490
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -95.383910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10833.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10792.675218668643
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 62895.919700
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 17492.686910
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -20808.318680
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -4486.082463
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10874.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.674970438626
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 8280.504093
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -24307.417730
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -20298.461750
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -3599.306580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 25327.267980
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -23309.309772
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -14387.866590
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 17350.732500
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -11827.238100
Step reduced to 0.00125
New scale = 1.0312500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 10304.069690
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -14100.364010
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = 9773.154300
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = -25742.023600
Step reduced to 0.00125
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -8058.056587
New scale = 1.0362500000000008
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4942.834226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -3383.569510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1337.853600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2413.52 K
Uncertainty = 9184.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9185.1127902612552
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 2030.428520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 1987.689421
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 1107.706322
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2591.82 K
Uncertainty = 9377.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2591.8158797704000 9371.7328300731733
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 19294.816961
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -12607.435300
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 5792.999234
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = -5702.218014
Step reduced to 0.00125
New scale = 1.0562500000000004
==============================
Iteration 5
Current scale = 1.0562500000000004
Pressure = 300.337530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2590.15 K
Uncertainty = 11237.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2590.1474503980003 11241.214630963153
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -2018.648990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 10111.699570
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -24970.613610
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -15698.206550
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = 639.380993
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 8171.935030
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -35411.740900
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -11223.246450
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 1692.192830
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2594.76 K
Uncertainty = 177.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2596.1118180333083 177.92320715142998
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 4 4
current fit
1 2596.1118180333083 177.92320715142998
possibilities:
current fit
1 2595.0512823072031 177.96129525160626
possibilities:
500.00000000000000 2 0 2
1 2595.9482015060194 178.00105916309613
1000.0000000000000 2 0 2
1 2594.9440948941956 178.03526418052846
1000.0000000000000 2 0 2
1 2595.0555513781928 177.54844637341083
1500.0000000000000 2 0 2
1 2594.6489003751776 172.69104882835063
1500.0000000000000 2 0 2
1 2595.6213634276587 173.78081747741373
2000.0000000000000 8 0 8
1 2604.1267568136445 148.33958601483448
2000.0000000000000 7 1 8
1 2653.8086642441849 497.96099663748839
2400.0000000000000 6 2 8
1 2606.2538417629212 164.44534757795975
2400.0000000000000 5 3 8
1 2539.1469349631711 181.13233130970360
2800.0000000000000 2 6 8
1 2577.1268256576600 143.27554140771122
2800.0000000000000 3 5 8
1 2669.1019262618574 204.94595567443102
3200.0000000000000 0 8 8
1 2559.2310598137483 130.40950941042803
750.00000000000000 4 0 4
1 2594.1420083385892 177.10222280881555
1250.0000000000000 4 0 4
1 2593.6081526115067 171.16584759200708
1750.0000000000000 4 0 4
1 2595.6766245434833 157.02944724922583
2200.0000000000000 3 1 4
1 2579.9832197954138 220.46474511746345
2600.0000000000000 2 2 4
1 2598.6952345453378 154.19100551964115
3000.0000000000000 0 4 4
1 2545.7878696295361 124.96102692047711
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = -15545.825570
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = 3612.810470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.051250000000001
==============================
Iteration 1
Current scale = 1.051250000000001
Pressure = 1452.355490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.051250000000001
==============================
Iteration 1
Current scale = 1.051250000000001
Pressure = 1271.671595
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.051250000000001
==============================
Iteration 1
Current scale = 1.051250000000001
Pressure = 8939.484120
New scale = 1.061250000000001
==============================
Iteration 2
Current scale = 1.061250000000001
Pressure = -28262.344830
Step reduced to 0.005
New scale = 1.056250000000001
==============================
Iteration 3
Current scale = 1.056250000000001
Pressure = -3938.918570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2546.03 K
Uncertainty = 125.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2545.4407914870749 125.65933838263408
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2545.4407914870749 125.65933838263408
possibilities:
current fit
1 2545.8254138289935 125.00784540428890
possibilities:
500.00000000000000 2 0 2
1 2545.8987456659966 125.10613080144574
1000.0000000000000 2 0 2
1 2545.6143767836402 125.15129262070583
1000.0000000000000 2 0 2
1 2545.1188229348631 125.52719674002014
1500.0000000000000 2 0 2
1 2545.6558245857605 124.45902229508330
1500.0000000000000 2 0 2
1 2545.9919047270973 124.43640615892599
2000.0000000000000 8 0 8
1 2559.9471118815868 112.96532441030152
2000.0000000000000 7 1 8
1 2455.2643955293174 150.05062687091140
2400.0000000000000 6 2 8
1 2551.6992228665767 103.13070906833734
2400.0000000000000 5 3 8
1 2486.5594143181784 112.05175597035122
2800.0000000000000 2 6 8
1 2553.9369972269110 120.91661430471645
2800.0000000000000 3 5 8
1 2606.1940416818775 128.98015927556534
3000.0000000000000 0 8 8
1 2531.6007244543366 114.21738517877546
3000.0000000000000 1 7 8
1 2567.8635680032394 136.10468451356292
3200.0000000000000 0 8 8
1 2539.6451601136941 117.53354214286212
750.00000000000000 4 0 4
1 2545.5453993710707 125.70899441713621
1250.0000000000000 4 0 4
1 2546.1996945489650 124.47270856892040
1750.0000000000000 4 0 4
1 2550.2445140861491 119.92930548581097
2200.0000000000000 3 1 4
1 2497.5600023066972 122.40280299408707
2600.0000000000000 2 2 4
1 2561.7238403024285 106.19617385915014
2900.0000000000000 0 4 4
1 2522.5172044707606 111.74906511313736
3100.0000000000000 0 4 4
1 2536.1705153606681 116.22549898758291
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4272.365880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 4187.177680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 9521.044070
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -39604.952200
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -12767.481290
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 1965.837550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -3310.894170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2617.49 K
Uncertainty = 94.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2617.8886025615270 94.625842540652982
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2617.8886025615270 94.625842540652982
possibilities:
current fit
1 2617.2009072458150 94.515373022609836
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 -8.153061 0.128223 995.663971 10.590837 -3362.942585 0.00000064 up 3.490e-09
1500/1 -8.082264 0.192568 1495.308580 10.731246 -1725.814378 0.00000052 up 3.080e-09
2000/1 -7.968975 0.258158 2004.621345 10.739635 35379.883650 -0.00001737 down 5.110e-08
2000/2 -7.907785 0.261217 2028.373345 10.926585 20555.565200 -0.00002027 down 7.710e-08
2000/3 -7.877838 0.261311 2029.104900 10.962979 24577.173100 -0.00001452 down 2.850e-08
2000/4 -7.785009 0.258279 2005.559205 11.356537 -16257.688985 -0.00001871 down 1.360e-06
2400/1 -7.628757 0.309417 2402.653550 11.779432 -6186.191173 -0.00001524 down 7.810e-06
2400/2 -7.626934 0.311477 2418.647450 11.713175 747.595342 -0.00000787 down 1.730e-06
2400/3 -7.763916 0.312677 2427.969010 11.439671 -18919.918940 -0.00003102 down 1.940e-07
2400/4 -7.813498 0.322603 2505.046500 11.330957 -14607.033785 -0.00003719 down 2.330e-06
2400/5 -7.669992 0.317453 2465.050935 11.623450 -806.156368 -0.00001326 down 1.840e-06
2400/6 -7.689414 0.314082 2438.875595 11.618993 -14069.135400 -0.00002235 down 3.430e-07
2400/7 -7.689856 0.314071 2438.789040 11.599566 -3190.448641 -0.00002000 down 1.360e-06
2400/8 -7.669718 0.319243 2478.950175 11.660017 -5842.244485 -0.00002143 down 1.570e-06
2800/1 -7.587104 0.363283 2820.931160 11.925799 -20260.537500 -0.00002160 down 4.840e-06
2800/2 -7.561779 0.363492 2822.551155 11.965915 -11806.739775 -0.00001524 down 1.850e-06
2800/3 -7.492468 0.365064 2834.760640 12.118415 -7813.096127 -0.00000863 down 7.660e-06
2800/4 -7.552204 0.365002 2834.277650 11.955962 -4183.454716 -0.00001267 down 3.510e-06
3000/1 -7.466494 0.385204 2991.142865 12.183436 -6590.302219 -0.00000431 down 1.090e-05
3000/2 -7.444734 0.389522 3024.675290 12.236597 -9799.734635 -0.00000114 down 1.180e-05
3000/3 -7.496637 0.392674 3049.153185 12.194094 -16236.560412 -0.00001083 down 1.110e-05
3000/4 -7.352200 0.386018 2997.466095 12.404896 4126.533721 0.00000785 up 1.400e-05
3200/1 -7.416237 0.417718 3243.617000 12.321563 -3536.893970 -0.00000492 down 1.620e-05
3200/2 -7.412169 0.413163 3208.248075 12.328711 -2485.992831 -0.00000524 down 1.460e-05
3200/3 -7.308368 0.412746 3205.013880 12.721842 -13148.195545 0.00000017 up 2.410e-05
3200/4 -7.401506 0.401709 3119.308615 12.295951 1265.469750 -0.00000066 down 9.200e-06
500/1 -8.223520 0.064854 503.594880 10.419137 1519.836856 -0.00000013 down 2.470e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2617.01 K
Uncertainty = 94.15 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/cost_table.out
Collected 98 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 98
Total wall time = 35:31:46
Total seconds = 127906
Total GPU hours = 35.53
====================================
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.