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 -10.797829260000000
-6.2341274700000007 8.8163902800000002 0.0000000000000000
8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.798 10.798 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002
-1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002
-9.2611206930678938E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 35131.254000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8613.378921
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11374.673370
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -508.704530
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 35194.118500
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -8730.394084
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 12355.018590
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -574.651273
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 36227.128450
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -4246.638958
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 30978.793600
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -924.974780
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 6621.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.9942214004741
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 62738.839700
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 36329.225800
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 18876.620300
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = 5496.059300
New scale = 1.0750000000000002
==============================
Iteration 5
Current scale = 1.0750000000000002
Pressure = 9517.196070
New scale = 1.0850000000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 10815.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10816.395828255145
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 44018.013800
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 18684.468800
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -10818.004880
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -295.029596
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 10436.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10424.248186064449
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -4334.452570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -553.053418
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 18237.776410
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -1562.952300
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: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -5710.518780
Step reduced to 0.005
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -9677.227100
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -2442.366902
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = 6954.328030
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = -16931.549990
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 3
Current scale = 1.0800000000000005
Pressure = -13815.469184
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -1715.906240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -27705.675366
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = 4641.437200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 8706.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8700.2049018625985
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -8336.914170
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 9887.205520
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 35053.511300
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -5334.651563
Step reduced to 0.00125
New scale = 1.0337500000000002
==============================
Iteration 5
Current scale = 1.0337500000000002
Pressure = -3283.815196
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 18400.199550
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = 442.662356
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = -27453.116540
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -5680.492390
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -3529.821696
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 /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 2501.79 K
Uncertainty = 177.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.7759021498687 177.81324196601346
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 2501.7759021498687 177.81324196601346
possibilities:
current fit
0 2501.7759021498687 177.81324196601346
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -5987.999840
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 17787.638100
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -59.064822
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 7072.052550
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -17730.703550
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = 6577.595200
Step reduced to 0.0025
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = -7041.604686
Step reduced to 0.00125
New scale = 1.0637500000000004
==============================
Iteration 5
Current scale = 1.0637500000000004
Pressure = -1103.823474
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -11389.135480
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -2153.622380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = 1590.018390
Converged!
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 1076.688280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -13882.616659
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 16288.519400
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 2022.567640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 2986.542202
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -197.948651
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2442.22 K
Uncertainty = 780.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2442.2163175167998 770.38506994556906
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2442.2163175167998 770.38506994556906
possibilities:
current fit
1 2442.2163175167998 778.59800433458963
possibilities:
500.00000000000000 2 0 2
1 2445.8719664639998 678.42175003761042
1000.0000000000000 2 0 2
1 2566.6626283551868 457.46443804932716
1000.0000000000000 2 0 2
1 2569.2148379719524 461.58374433589580
1500.0000000000000 2 0 2
1 2527.1792973351471 342.03831488639690
1500.0000000000000 2 0 2
1 2527.2627921403146 340.94796934780959
2000.0000000000000 8 0 8
1 2478.9731622341924 134.86687974212296
2000.0000000000000 6 2 8
1 2335.9232431999999 10080.957466597849
2400.0000000000000 8 8 16
1 2424.6167218276005 520.28844094263377
2400.0000000000000 12 4 16
1 2650.4833019235925 312.49106122411962
2600.0000000000000 4 4 8
1 2482.3613495399995 8199.5169388349714
2600.0000000000000 2 6 8
1 2391.6664565333094 110.31813430085691
2800.0000000000000 0 8 8
1 2417.0930927641234 104.37135472006806
750.00000000000000 4 0 4
1 2537.3626949380127 376.43795807497662
1250.0000000000000 4 0 4
1 2487.2413075868694 224.88215387965241
1750.0000000000000 4 0 4
1 2473.0637533330100 154.26800239884315
2200.0000000000000 3 1 4
1 2424.1589987676603 816.55559348412828
2500.0000000000000 2 2 4
1 2457.4301778912004 688.87290512993411
2700.0000000000000 1 3 4
1 2452.4553458466085 184.95832768984965
=== 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: 2 MD duplicate(s) at 1500.0000000000000 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
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2238.211507
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2529.95 K
Uncertainty = 345.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2527.7610411757100 342.19007900451180
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2527.7610411757100 342.19007900451180
possibilities:
current fit
1 2528.3596009576781 341.86543199814503
possibilities:
500.00000000000000 2 0 2
1 2526.8476410338708 341.01297472216976
1000.0000000000000 2 0 2
1 2511.2382483187575 294.80549074913728
1000.0000000000000 2 0 2
1 2512.3829823129981 293.87285185106020
1500.0000000000000 4 0 4
1 2482.7139912103730 205.01505186936515
1500.0000000000000 4 0 4
1 2485.4234253110781 207.70272044330517
2000.0000000000000 8 0 8
1 2477.6291748068379 130.79190090418587
2000.0000000000000 6 2 8
1 2338.5268592759999 10003.765825751772
2400.0000000000000 8 8 16
1 2487.4445683432809 260.52081656228836
2400.0000000000000 12 4 16
1 2629.9215162571222 258.05197537932764
2600.0000000000000 4 4 8
1 2473.8149489119996 612.06888518117717
2600.0000000000000 2 6 8
1 2393.9507901705515 105.08487771815186
2800.0000000000000 0 8 8
1 2419.1150488538988 101.48828922569351
750.00000000000000 4 0 4
1 2504.7863241727514 278.44828219893117
1250.0000000000000 4 0 4
1 2479.1994683276484 199.46286728586833
1750.0000000000000 4 0 4
1 2471.7631216123900 149.72966390522842
2200.0000000000000 3 1 4
1 2552.3587880840360 379.37566259545048
2500.0000000000000 2 2 4
1 2530.1654077637900 312.51643831945250
2700.0000000000000 1 3 4
1 2452.1486290407852 158.91059420072241
=== 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 1500.0000000000000 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
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -8315.420024
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 6564.356660
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 4177.526430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 5291.088760
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -31647.148510
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -17836.689142
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -1453.270552
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2484.75 K
Uncertainty = 209.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2483.8441437234796 208.74208040259933
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2483.8441437234796 208.74208040259933
possibilities:
current fit
1 2483.6744412414282 206.10733544834071
possibilities:
500.00000000000000 2 0 2
1 2484.4348450103571 207.33116244650455
1000.0000000000000 2 0 2
1 2482.1593129124853 201.07857836559410
1000.0000000000000 2 0 2
1 2482.2292599794259 199.68632842818198
1500.0000000000000 8 0 8
1 2469.9109561792229 157.30078325306181
1500.0000000000000 8 0 8
1 2469.2538628586872 156.09657071381613
2000.0000000000000 8 0 8
1 2474.9466449041452 123.97389095014098
2000.0000000000000 6 2 8
1 2336.8603068484003 8717.4443056760210
2400.0000000000000 8 8 16
1 2457.2649094023277 165.85585224613874
2400.0000000000000 12 4 16
1 2609.7414172480080 208.40672310698500
2600.0000000000000 4 4 8
1 2532.3316662672105 253.61656642658005
2600.0000000000000 2 6 8
1 2397.6606364265112 99.118406970047062
2800.0000000000000 0 8 8
1 2420.8820783905126 97.752787238708265
750.00000000000000 4 0 4
1 2481.0076609061630 200.14813372348175
1250.0000000000000 4 0 4
1 2471.6549446107219 171.55505070801959
1750.0000000000000 4 0 4
1 2468.5455097616782 139.85368128788980
2200.0000000000000 3 1 4
1 2495.6717450896667 226.74129953776489
2500.0000000000000 2 2 4
1 2491.1488066143365 189.05526884990917
2700.0000000000000 1 3 4
1 2452.1276902572454 137.95533092179400
=== 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: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 2063.332640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 6475.360190
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -5503.103320
Step reduced to 0.005
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = 197.449820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = 3051.053440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -2358.715181
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2420.36 K
Uncertainty = 97.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2420.4066942973127 98.233682607238464
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 8 8
current fit
1 2420.4066942973127 98.233682607238464
possibilities:
current fit
1 2420.2006542901522 98.794689544826468
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 -9.318309 0.128979 1002.465681 12.175823 -466.752710 -0.00000024 down 4.670e-08
1500/1 -9.245070 0.192058 1492.737650 12.400383 190.834681 -0.00000006 down 1.110e-08
1500/2 -9.243548 0.192070 1492.830365 12.362019 5269.445845 0.00000004 up 1.140e-08
1500/3 -9.244284 0.192701 1497.737295 12.411686 1219.555436 -0.00000040 down 9.390e-08
1500/4 -9.245950 0.192476 1495.985265 12.368081 3679.200486 -0.00000064 down 5.360e-09
2000/1 -9.161820 0.260605 2025.503510 12.585860 9867.448878 -0.00000510 down 7.230e-08
2000/2 -9.150499 0.258415 2008.480780 12.632586 4100.264219 -0.00000352 down 3.520e-08
2000/3 -9.175192 0.259257 2015.029100 12.481479 20452.004770 -0.00000700 down 9.410e-08
2000/4 -9.158760 0.257422 2000.764240 12.567229 9354.027985 -0.00000404 down 1.580e-07
2400/1 -9.053510 0.307287 2388.333555 12.968569 3760.804623 -0.00000610 down 1.410e-07
2400/2 -9.050419 0.307794 2392.274055 13.086170 2059.553606 -0.00000894 down 4.130e-07
2400/3 -9.065442 0.311992 2424.902740 12.974192 3030.535940 -0.00001024 down 3.910e-08
2400/4 -8.940847 0.308126 2394.857225 14.576358 125.646921 0.00000593 up 4.110e-06
2400/5 -8.951323 0.308649 2398.918690 14.387414 351.736746 0.00000385 up 1.010e-05
2400/6 -8.963728 0.310817 2415.770285 14.297666 -3433.317990 -0.00000016 down 9.660e-06
2400/7 -8.976353 0.308891 2400.799470 13.890954 -12680.889795 -0.00000090 down 7.300e-06
2400/8 -9.038725 0.312049 2425.346695 13.280500 -18033.655802 -0.00000982 down 8.680e-07
2600/1 -8.962836 0.334789 2602.084675 13.714181 -1659.556736 -0.00000187 down 2.170e-06
2600/2 -8.894433 0.336721 2617.104930 14.762117 18801.155905 0.00000486 up 2.800e-05
2600/3 -8.895798 0.332144 2581.529750 14.578844 9267.390612 0.00000566 up 1.300e-05
2600/4 -8.991980 0.338674 2632.279550 13.411631 -9218.156151 -0.00000813 down 4.060e-07
2800/1 -8.831975 0.357387 2777.729210 15.727281 13270.652070 0.00000129 up 3.700e-05
2800/2 -8.832771 0.358509 2786.445425 15.439753 10827.840001 0.00000509 up 3.660e-05
2800/3 -8.851186 0.359489 2794.063125 15.544923 14226.922336 -0.00000203 down 4.350e-05
2800/4 -8.849579 0.360050 2798.424870 15.445830 14055.765795 0.00000251 up 4.120e-05
2800/5 -8.849726 0.360745 2803.824285 15.302772 15053.604140 0.00000381 up 3.030e-05
2800/6 -8.833250 0.358790 2788.626955 15.430442 11693.944847 0.00000503 up 3.150e-05
2800/7 -8.831893 0.357489 2778.518545 15.492660 13851.133505 0.00000432 up 3.440e-05
2800/8 -8.822843 0.357681 2780.012000 15.660853 14203.018110 0.00000928 up 3.520e-05
500/1 -9.386555 0.064365 500.268923 11.971894 -2186.527024 0.00000019 up 4.080e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2420.63 K
Uncertainty = 98.01 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/cost_table.out
Collected 105 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 105
Total wall time = 27:46:40
Total seconds = 100000
Total GPU hours = 27.78
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2420.6348812030697
STD_LMP = 98.01418490135242
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.05895613
PBE_energy_eV_per_atom = -9.15489328
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.96399317
PBE_energy_eV_per_atom = -9.05760262
DH_LMP_raw_PBE = 0.09496296 eV/atom
DH_LMP_PBE = 0.09496296 eV/atom
DH_PBE = 0.09729066 eV/atom
Cp_solid_PBE = 1.91398265e-04 eV/atom/K
Cp_liquid_PBE = 3.08334057e-04 eV/atom/K
Cp_avg_PBE = 2.49866161e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.09729066 eV/atom
MT_PBE = 2479.96862323 K
Zr1 O2 1.0 3.1170647400000000 0.0000000000000000 1.7996376999999999 1.0390222499999999 2.9387967599999998 1.7996376999999999 -0.0000000000000000 -0.0000000000000000 3.5992764199999998 Zr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.