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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/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 = -1756.984768
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 = 22087.387700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -38177.666300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8490.780820
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 22087.241600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 6452.843590
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 = 25036.738300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -32694.281200
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5105.123740
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 25022.731600
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 10281.775760
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 = 111064.008400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 65903.946800
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 26109.325590
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -27019.775650
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = 1511.805510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/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 = 6617.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.8257419452220
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 51388.720110
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 11152.667060
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -14810.093950
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -4820.570604
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/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 = 10788.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10802.960545673393
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 37894.684780
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -7524.027978
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 15157.788400
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 2038.838250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10439.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10430.626575317072
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 5331.615430
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -27008.893980
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -16940.132150
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 987.194805
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 9700.046230
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -27032.298840
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -11128.038561
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 14896.768830
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = -8890.022890
Step reduced to 0.00125
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 4126.980260
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -6552.459035
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 18822.329690
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 1837.306510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 11097.931160
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -24148.346060
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -2083.418280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -7341.992172
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 11508.205060
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -550.483980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8667.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8654.6769609880157
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 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: 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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -6705.456880
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 27598.488860
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 18839.438100
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 9480.767170
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 4670.582740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -1733.412339
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -2547.893380
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.68 K
Uncertainty = 179.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.4512950279400 176.35127885242628
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2501.4512950279400 176.35127885242628
possibilities:
current fit
0 2501.4512950279400 176.35127885242628
possibilities:
=== 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 2600.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 16770.852422
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -24234.354818
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = 1442.476904
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -3578.967080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -5053.551470
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = 11822.222700
Step reduced to 0.0025
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = 5353.644900
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = 497.647740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -12247.974240
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = 19739.274700
Step reduced to 0.0025
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = 6630.863200
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = -5658.426111
Step reduced to 0.00125
New scale = 1.047500000000001
==============================
Iteration 5
Current scale = 1.047500000000001
Pressure = 7475.186325
Step reduced to 0.000625
New scale = 1.048125000000001
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 5483.528141
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -34475.230780
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = -14019.922990
New scale = 1.043750000000001
==============================
Iteration 4
Current scale = 1.043750000000001
Pressure = 4600.633030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 1458.402410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 9578.638800
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = -36516.203800
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 3
Current scale = 1.0487500000000012
Pressure = -16850.376330
New scale = 1.0437500000000013
==============================
Iteration 4
Current scale = 1.0437500000000013
Pressure = 10602.780370
Step reduced to 0.0025
New scale = 1.0462500000000012
==============================
Iteration 5
Current scale = 1.0462500000000012
Pressure = -14925.279771
Step reduced to 0.00125
New scale = 1.0450000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000013
==============================
Iteration 1
Current scale = 1.0450000000000013
Pressure = -8186.726884
Step reduced to 0.005
New scale = 1.0400000000000014
==============================
Iteration 2
Current scale = 1.0400000000000014
Pressure = 9725.727720
Step reduced to 0.0025
New scale = 1.0425000000000013
==============================
Iteration 3
Current scale = 1.0425000000000013
Pressure = 4263.578364
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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 | 7 | 1 | 8
2600 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2649.39 K
Uncertainty = 5915.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2649.3879038653240 5879.2879331984568
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 4 0 4
2800 0 4 4
current fit
1 2649.3879038653240 5879.2879331984568
possibilities:
current fit
0 2649.3879038653240 5879.2879331984568
possibilities:
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.048125000000001
==============================
Iteration 1
Current scale = 1.048125000000001
Pressure = 1094.123860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.048125000000001
==============================
Iteration 1
Current scale = 1.048125000000001
Pressure = -2078.402936
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.048125000000001
==============================
Iteration 1
Current scale = 1.048125000000001
Pressure = 8631.704670
New scale = 1.058125000000001
==============================
Iteration 2
Current scale = 1.058125000000001
Pressure = -30443.402610
Step reduced to 0.005
New scale = 1.0531250000000012
==============================
Iteration 3
Current scale = 1.0531250000000012
Pressure = -23179.786700
New scale = 1.0481250000000013
==============================
Iteration 4
Current scale = 1.0481250000000013
Pressure = 560.573930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0481250000000013
==============================
Iteration 1
Current scale = 1.0481250000000013
Pressure = 1308.991399
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 6
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
2600 | 7 | 1 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2675.93 K
Uncertainty = 6303.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2675.9262593298718 6293.5865485051463
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 7 1 8
2800 0 4 4
current fit
1 2675.9262593298718 6293.5865485051463
possibilities:
current fit
1 2675.9262593298718 6301.4060087215612
possibilities:
500.00000000000000 2 0 2
1 2675.9262593298718 6278.0898017461732
1000.0000000000000 2 0 2
1 2675.9262593298718 5854.5830902884463
1000.0000000000000 2 0 2
1 2675.9262593298718 5878.1093704788091
1500.0000000000000 2 0 2
1 2675.9262593298718 5752.1843461818462
1500.0000000000000 2 0 2
1 2675.9262593298718 5715.5550416410042
2000.0000000000000 8 0 8
1 2667.9506318700160 1062.8969402317198
2000.0000000000000 7 1 8
1 2788.9990157267084 6840.8517056345509
2400.0000000000000 14 2 16
1 2675.9115303278204 6229.9832346898047
2400.0000000000000 15 1 16
1 2774.1063290738339 236.88287013788695
2600.0000000000000 14 2 16
1 2696.2790791649736 6235.5672702129805
2600.0000000000000 7 9 16
1 2575.5007276207530 63.454878206710717
2800.0000000000000 0 8 8
1 2655.3542946982866 59.393153450275648
750.00000000000000 4 0 4
1 2675.9262593298718 5824.3785632318813
1250.0000000000000 4 0 4
1 2675.9262593298718 5366.4779432529367
1750.0000000000000 4 0 4
1 2675.9262593298718 4538.2460045838789
2200.0000000000000 3 1 4
1 2691.7467882959418 6819.8026850866981
2500.0000000000000 3 1 4
1 2667.4818303191582 6381.1153149973179
2700.0000000000000 1 3 4
1 2700.9456933752354 137.53311950191883
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 6340.402796
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -24049.770280
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -18113.622190
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = -901.543600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 5472.992800
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -20963.411070
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = -6823.697690
New scale = 1.0500000000000012
==============================
Iteration 4
Current scale = 1.0500000000000012
Pressure = -268.758044
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 6167.550480
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -23446.976750
Step reduced to 0.005
New scale = 1.0550000000000013
==============================
Iteration 3
Current scale = 1.0550000000000013
Pressure = -16006.203240
New scale = 1.0500000000000014
==============================
Iteration 4
Current scale = 1.0500000000000014
Pressure = 1256.786340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = -2660.570852
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 9
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
2600 | 7 | 1 | 8
2800 | 1 | 7 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2725.05 K
Uncertainty = 139.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2726.2790277450686 141.11312393220626
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 7 1 8
2800 1 7 8
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 16397.148600
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -6599.347489
Step reduced to 0.005
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = 7700.025872
Step reduced to 0.0025
New scale = 1.0575000000000014
==============================
Iteration 4
Current scale = 1.0575000000000014
Pressure = -11291.521120
Step reduced to 0.00125
New scale = 1.0562500000000015
==============================
Iteration 5
Current scale = 1.0562500000000015
Pressure = -1038.586940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 10
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
2600 | 7 | 1 | 8
2800 | 1 | 7 | 8
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2702.71 K
Uncertainty = 93.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2702.5478950136544 92.973673987801462
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 7 1 8
2800 1 7 8
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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = -1493.752140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = -4618.789140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = -2165.786980
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 13
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
2600 | 7 | 1 | 8
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2684.57 K
Uncertainty = 65.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2684.7477464960543 65.536006417967087
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 7 1 8
2800 1 7 8
3200 0 4 4
current fit
1 2684.7477464960543 65.536006417967087
possibilities:
current fit
1 2684.6030785847261 65.733303074405484
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 -8.155016 0.129595 1006.315579 10.625294 -4268.115325 0.00000015 up 5.520e-09 P6/mmm (191)
1500/1 -8.086210 0.194852 1513.044640 10.750969 -1119.942450 0.00000022 up 4.220e-09 P6/mmm (191)
2000/1 -7.927559 0.256408 1991.029570 10.846457 34018.117400 -0.00002565 down 2.140e-07 P1 (1)
2000/2 -7.929970 0.255348 1982.799260 10.781115 47258.714550 -0.00001523 down 4.560e-08 P1 (1)
2000/3 -7.994823 0.257769 2001.604195 10.691930 48513.401350 -0.00002363 down 7.870e-08 P1 (1)
2000/4 -7.839625 0.264842 2056.522480 11.287079 -16046.010085 -0.00003546 down 2.340e-06 P1 (1)
2400/1 -7.830391 0.314087 2438.912455 11.405995 -24739.858465 -0.00004918 down 2.570e-07 P1 (1)
2400/2 -7.620764 0.307435 2387.261060 11.789816 -10573.654885 -0.00001341 down 6.060e-06 P1 (1)
2400/3 -7.749362 0.319503 2480.970895 11.671990 -43341.549350 -0.00003856 down 9.390e-07 P1 (1)
2400/4 -7.768057 0.314057 2438.678995 11.360372 -1212.059960 -0.00002950 down 3.570e-07 P1 (1)
2400/5 -7.756932 0.314683 2443.543525 11.551325 -17924.017200 -0.00003989 down 1.030e-06 P1 (1)
2400/6 -7.800428 0.311511 2418.914040 11.441887 -27409.827900 -0.00003750 down 5.600e-07 P1 (1)
2400/7 -7.832736 0.309552 2403.700630 11.216483 2188.622460 -0.00004133 down 1.430e-07 P1 (1)
2400/8 -7.891839 0.311149 2416.099380 11.014655 25185.668568 -0.00003884 down 1.050e-07 P1 (1)
2600/1 -7.783268 0.335838 2607.814350 11.409007 -10280.217270 -0.00004246 down 2.660e-09 P1 (1)
2600/2 -7.784268 0.339183 2633.788930 11.482511 -27440.792990 -0.00004379 down 1.750e-07 P1 (1)
2600/3 -7.817619 0.337480 2620.561985 11.441061 -23310.494293 -0.00005139 down 2.690e-07 P1 (1)
2600/4 -7.802939 0.335505 2605.230035 11.335441 -584.187830 -0.00004235 down 2.060e-07 P1 (1)
2600/5 -7.787632 0.339318 2634.834285 11.489334 -23443.921835 -0.00004733 down 1.780e-06 P1 (1)
2600/6 -7.696070 0.347065 2694.995855 11.711926 -25902.027695 -0.00003135 down 3.950e-06 P1 (1)
2600/7 -7.688718 0.336905 2616.097080 11.720745 -30821.958630 -0.00003194 down 1.700e-06 P1 (1)
2600/8 -7.742744 0.337046 2617.198340 11.523343 -16844.858930 -0.00003641 down 2.440e-07 P1 (1)
2800/1 -7.592754 0.372121 2889.551780 11.964080 -21666.820800 -0.00002420 down 6.140e-06 P1 (1)
2800/2 -7.555644 0.364679 2831.767965 12.066584 -20025.273305 -0.00001544 down 1.360e-05 P1 (1)
2800/3 -7.606021 0.373936 2903.647690 11.909924 -19460.553385 -0.00002395 down 4.600e-06
2800/4 -7.511566 0.364819 2832.856955 12.045564 -4714.399940 -0.00000612 down 6.510e-06 P1 (1)
2800/5 -7.608553 0.365089 2834.947375 11.873463 -13958.075545 -0.00001991 down 9.060e-06 P1 (1)
2800/6 -7.545663 0.362907 2818.007005 12.031400 -9468.389207 -0.00001630 down 9.800e-06 P1 (1)
2800/7 -7.708628 0.367186 2851.232730 11.686457 -28447.694400 -0.00003669 down 9.670e-07 P1 (1)
2800/8 -7.653594 0.377509 2931.392785 11.948235 -45013.981050 -0.00003486 down 4.440e-06 P1 (1)
3200/1 -7.414897 0.418140 3246.899415 12.308641 -3057.831138 -0.00000280 down 2.460e-05 P1 (1)
3200/2 -7.388486 0.412631 3204.122685 12.444451 -11826.074930 -0.00000675 down 1.320e-05 P1 (1)
3200/3 -7.374086 0.406917 3159.752610 12.377544 -1394.015504 0.00000049 up 1.540e-05 P1 (1)
3200/4 -7.393202 0.413614 3211.753635 12.443736 -12182.424499 -0.00000315 down 2.280e-05 P1 (1)
500/1 -8.222181 0.063776 495.230120 10.467044 1255.517071 0.00000012 up 3.600e-09 P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 13
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
2600 | 7 | 1 | 8
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2684.66 K
Uncertainty = 65.98 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/cost_table.out
Collected 139 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 139
Total wall time = 8:44:31
Total seconds = 31471
Total GPU hours = 8.74
====================================
=== PBE correction ===
N rows with PBE energy = 24
MT_LMP = 2684.6616464170306
STD_LMP = 65.98272547374522
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.80257598
PBE_energy_eV_per_atom = -7.82786462
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.63239650
PBE_energy_eV_per_atom = -7.65950780
DH_LMP_raw_PBE = 0.17017947 eV/atom
DH_LMP_PBE = 0.10814538 eV/atom
DH_PBE = 0.10632273 eV/atom
Cp_solid_PBE = 2.23809158e-04 eV/atom/K
Cp_liquid_PBE = 3.57760448e-04 eV/atom/K
Cp_avg_PBE = 2.90784803e-04 eV/atom/K
DeltaT_PBE = 213.33 K
DH_raw_PBE = 0.16835682 eV/atom
MT_PBE = 2639.41499164 K
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.