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:
6.7356940500000002 2.3333119199999999 8.7520377800000002
-2.6942812199999997 -9.3332476799999995 4.3760188900000001
8.0828296599999998 -4.6666238399999997 -4.3760188900000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.288 10.654 10.308 88.629 87.411 90.775
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
4.9487607416037659E-002 -2.4743803708018829E-002 7.4231411124056484E-002
1.9047772642775098E-002 -8.0953113266178836E-002 -4.2857567980628640E-002
7.1094553961377219E-002 4.0625459406501280E-002 -4.5703641832313943E-002
In SUPER-cell, number of atoms: 90 90 total: 180
POSCAR_STRCT atoms = 180
Accepted radius = 11 with 180 atoms
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/projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps
['Be', 'O']
elements: ['Be', 'O']
counts: [90, 90]
solid atom IDs: 1:180
liquid atom IDs: 181:360
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 = 26062.935000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24815.892900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 131.772552
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 33670.236100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -17374.837200
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 7877.424140
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -4042.820946
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 93490.517900
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 55075.081300
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -4614.446430
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 65410.635500
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 37370.370400
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 2194.953752
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 6627.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.2003437068297
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 59974.464200
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 45647.491500
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 20966.730200
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 3994.064300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 10811.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10837.541631548631
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 43706.620600
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 9985.497600
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 11764.884170
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = -12085.714240
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = -3358.996730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 10836.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10845.344370426956
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 2924.996520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 6179.363700
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -18833.668297
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -476.405882
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 10678.834780
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -17651.848904
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -7127.280940
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -2561.916600
Converged!
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -10792.207569
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -2857.901647
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -737.453353
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -5719.719770
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = 8220.224884
Step reduced to 0.0025
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 4381.765880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 9164.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9172.8543272639563
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: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = 10847.340140
New scale = 1.0925000000000002
==============================
Iteration 2
Current scale = 1.0925000000000002
Pressure = -4496.051710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = -13617.226172
Step reduced to 0.005
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = 5493.569681
Step reduced to 0.0025
New scale = 1.0900000000000003
==============================
Iteration 3
Current scale = 1.0900000000000003
Pressure = -10602.322660
Step reduced to 0.00125
New scale = 1.0887500000000003
==============================
Iteration 4
Current scale = 1.0887500000000003
Pressure = 3532.739070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0887500000000003
==============================
Iteration 1
Current scale = 1.0887500000000003
/projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps
['Be', 'O']
elements: ['Be', 'O']
counts: [90, 90]
solid atom IDs: 1:180
liquid atom IDs: 181:360
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.65 K
Uncertainty = 6244.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.6460436664511 6263.2302437713333
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 3 3
=== 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 1300 ...
Using scale from current temperature folder: 1.0887500000000003
==============================
Iteration 1
Current scale = 1.0887500000000003
Pressure = 15030.433870
New scale = 1.0987500000000003
==============================
Iteration 2
Current scale = 1.0987500000000003
Pressure = 880.051850
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/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 2502.50 K
Uncertainty = 177.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.2271489781037 178.23681274611926
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 2502.2271489781037 178.23681274611926
possibilities:
current fit
0 2502.2271489781037 178.23681274611926
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: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 22320.572100
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -4053.303817
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -14193.189140
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = 892.093639
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 2442.579410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 14649.551700
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = -747.195493
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: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 7671.631670
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -4862.719740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -10037.608820
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -4844.145340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -13775.525403
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = 9909.603440
Step reduced to 0.0025
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = 1930.658440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -3714.346130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 | 4 | 4 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2381.93 K
Uncertainty = 62.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2381.7644135751043 62.085021404944946
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
current fit
1 2381.7644135751043 62.085021404944946
possibilities:
current fit
0 2381.7644135751043 62.085021404944946
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 -6.969684 0.127825 991.654591 7.263508 1199.549964 0.00000011 up 1.270e-08
1500/1 -6.901858 0.194055 1505.454970 7.285132 28180.465450 -0.00000257 down 1.840e-08
2000/1 -6.761469 0.259677 2014.541030 7.850294 -9338.043043 -0.00001514 down 4.020e-08
2000/2 -6.751755 0.261876 2031.608070 7.811040 1079.133629 -0.00000893 down 7.620e-07
2000/3 -6.746665 0.260691 2022.415005 7.876356 -18040.203763 -0.00001496 down 9.630e-08
2000/4 -6.759273 0.260309 2019.448955 7.816540 -11828.891347 -0.00001526 down 7.270e-08
2400/1 -6.534922 0.305967 2373.655915 8.778379 -5500.577943 -0.00000086 down 7.700e-06
2400/2 -6.626518 0.314939 2443.263880 8.442524 -45895.405900 -0.00001380 down 4.080e-07
2400/3 -6.633387 0.311290 2414.951135 8.397371 -40549.429200 -0.00001353 down 9.020e-08
2400/4 -6.680633 0.312225 2422.208850 8.041336 -2601.245448 -0.00001315 down 4.520e-08
2400/5 -6.513911 0.307715 2387.215355 8.863557 3250.534545 0.00000034 up 1.420e-05
2400/6 -6.583766 0.314859 2442.642480 8.577410 -24366.563265 -0.00000772 down 1.160e-06
2400/7 -6.521248 0.312412 2423.660045 8.884368 2614.031216 0.00000011 up 9.720e-06
2400/8 -6.563472 0.306704 2379.376305 8.592722 -3837.710173 -0.00000207 down 6.450e-06
2600/1 -6.422393 0.332927 2582.808755 9.224818 38914.009700 0.00000771 up 4.400e-05
2600/2 -6.427989 0.334335 2593.735055 9.188975 37202.774000 0.00000835 up 3.560e-05
2600/3 -6.426100 0.332016 2575.742760 9.137421 36309.637250 0.00001079 up 2.800e-05
2600/4 -6.406720 0.336982 2614.267410 9.635030 19574.601513 0.00000304 up 5.380e-05
2800/1 -6.359468 0.357714 2775.105505 9.719723 27221.949785 0.00000398 up 5.650e-05
2800/2 -6.365721 0.361181 2802.001250 9.811579 20256.698113 -0.00000124 down 6.610e-05
2800/3 -6.366835 0.361937 2807.864680 9.803724 19734.152875 0.00000389 up 6.090e-05
2800/4 -6.360973 0.360942 2800.150565 9.904053 19317.076180 0.00000150 up 8.810e-05
500/1 -7.041035 0.064463 500.096615 7.136352 -579.774420 0.00000025 up 4.690e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 | 4 | 4 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2381.97 K
Uncertainty = 62.29 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/cost_table.out
Collected 82 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 82
Total wall time = 56:08:42
Total seconds = 202122
Total GPU hours = 56.15
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2381.969084656071
STD_LMP = 62.293174671354336
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.63745319
PBE_energy_eV_per_atom = -6.63616288
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.53639611
PBE_energy_eV_per_atom = -6.53239266
DH_LMP_raw_PBE = 0.10105708 eV/atom
DH_LMP_PBE = 0.10105708 eV/atom
DH_PBE = 0.10377022 eV/atom
Cp_solid_PBE = 2.07428100e-04 eV/atom/K
Cp_liquid_PBE = 4.16762326e-04 eV/atom/K
Cp_avg_PBE = 3.11142150e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.10377022 eV/atom
MT_PBE = 2445.91923529 K
Be2 O2 1.0 2.6942772200000000 0.0000000000000000 0.0000000000000000 -1.3471376100000001 2.3333119199999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.3760188900000001 Be O 2 2 direct 0.3333330000000000 0.6666670000000000 0.0001601700000000 Be 0.6666670000000000 0.3333330000000000 0.5001601700000000 Be 0.3333330000000000 0.6666670000000000 0.3773398300000000 O 0.6666670000000000 0.3333330000000000 0.8773398300000000 O
No output files have been received yet.