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:
-5.0000000000000004E-016 8.0803911888284503 -8.0803911888284503
-5.0000000000000004E-016 8.0803911888284503 8.0803911888284503
8.0803911888284503 0.0000000000000000 5.0000000000000004E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.427 11.427 8.080 90.000 90.000 90.000
In UNIT-cell, number of atoms: 8 16 32 total: 56
Inverse Matrix is:
3.8289106847425049E-018 -3.8289106847425049E-018 0.12375638463921779
6.1878192319608893E-002 6.1878192319608893E-002 7.6578213694850098E-018
-6.1878192319608893E-002 6.1878192319608893E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 64 total: 112
POSCAR_STRCT atoms = 112
Accepted radius = 11 with 112 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps
['Mg', 'Al', 'O']
elements: ['Mg', 'Al', 'O']
counts: [16, 32, 64]
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 = 24170.227700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21988.668300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 530.114865
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 = 26223.562300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -20359.139300
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -229.178927
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 30394.625500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -14255.576020
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 5493.533487
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -4558.151094
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 17893.214600
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -20883.167770
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 2536.681547
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 = 6624.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.8755675136817
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 80599.201300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 79085.781800
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 33242.479940
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = 5807.358533
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = 581.855050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 = 10814.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.992375633417
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 42779.519200
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 10884.528153
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -13775.499280
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -829.488380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 = 10434.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10446.375374379535
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 2706.993417
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -18603.376480
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 22021.533770
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -16670.798760
Step reduced to 0.00125
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = -11754.352639
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -11033.544110
New scale = 1.0312500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 10674.496860
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -37210.372500
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = 613.296400
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: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 3602.777280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -6725.297820
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 19713.225200
Step reduced to 0.0025
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -14749.434090
Step reduced to 0.00125
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = 8747.988900
Step reduced to 0.000625
New scale = 1.0593750000000006
==============================
Iteration 5
Current scale = 1.0593750000000006
Pressure = -9702.294418
Step reduced to 0.0003125
New scale = 1.0590625000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0590625000000007
==============================
Iteration 1
Current scale = 1.0590625000000007
Pressure = 8306.987990
New scale = 1.0690625000000007
==============================
Iteration 2
Current scale = 1.0690625000000007
Pressure = -5292.221350
Step reduced to 0.005
New scale = 1.0640625000000008
==============================
Iteration 3
Current scale = 1.0640625000000008
Pressure = 16519.234690
Step reduced to 0.0025
New scale = 1.0665625000000007
==============================
Iteration 4
Current scale = 1.0665625000000007
Pressure = -7805.370710
Step reduced to 0.00125
New scale = 1.0653125000000008
==============================
Iteration 5
Current scale = 1.0653125000000008
Pressure = -1351.800770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2779.36 K
Uncertainty = 9234.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9198.9487169383283
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== 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
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0653125000000008
==============================
Iteration 1
Current scale = 1.0653125000000008
Pressure = 32014.346690
New scale = 1.0753125000000008
==============================
Iteration 2
Current scale = 1.0753125000000008
Pressure = 14987.709430
New scale = 1.0853125000000008
==============================
Iteration 3
Current scale = 1.0853125000000008
Pressure = 6162.458940
New scale = 1.0953125000000008
==============================
Iteration 4
Current scale = 1.0953125000000008
Pressure = -5954.845170
Step reduced to 0.005
New scale = 1.090312500000001
==============================
Iteration 5
Current scale = 1.090312500000001
Pressure = 5256.342120
Step reduced to 0.0025
New scale = 1.0928125000000009
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2785.08 K
Uncertainty = 8997.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 8989.9495053380106
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 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
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
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0928125000000009
==============================
Iteration 1
Current scale = 1.0928125000000009
Pressure = 5858.817300
New scale = 1.1028125000000009
==============================
Iteration 2
Current scale = 1.1028125000000009
Pressure = -4463.275550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1028125000000009
==============================
Iteration 1
Current scale = 1.1028125000000009
Pressure = -11858.413470
Step reduced to 0.005
New scale = 1.097812500000001
==============================
Iteration 2
Current scale = 1.097812500000001
Pressure = -13663.685650
New scale = 1.092812500000001
==============================
Iteration 3
Current scale = 1.092812500000001
Pressure = 3110.418300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.092812500000001
==============================
Iteration 1
Current scale = 1.092812500000001
Pressure = 226.406790
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.86 K
Uncertainty = 110.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2720.4727483650322 109.94227437574790
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2720.4727483650322 109.94227437574790
possibilities:
current fit
0 2720.4727483650322 109.94227437574790
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 -6.971336 0.128996 1002.429702 10.053245 -1127.724708 -0.00000033 down 9.260e-10
1500/1 -6.896704 0.193252 1501.766960 10.226268 673.255674 -0.00000076 down 1.550e-08
2000/1 -6.808821 0.255622 1986.447360 10.481066 0.884081 0.00000051 up 1.040e-07
2400/1 -6.748386 0.313661 2437.471190 10.560251 12134.867715 -0.00000308 down 5.140e-08
2400/2 -6.752423 0.315505 2451.800010 10.564133 7914.426385 -0.00000530 down 1.820e-07
2400/3 -6.737877 0.310534 2413.169155 10.656078 206.349333 -0.00000218 down 1.230e-07
2400/4 -6.742885 0.309576 2405.722980 10.601439 7997.579045 -0.00000373 down 3.390e-08
2800/1 -6.448358 0.359542 2794.014165 11.780463 46400.767550 0.00001396 up 2.770e-05
2800/2 -6.642795 0.366011 2844.278905 11.010410 -5468.250942 -0.00001406 down 1.360e-07
2800/3 -6.419095 0.355253 2760.685060 12.675570 27579.949970 0.00000599 up 3.660e-05
2800/4 -6.423587 0.356106 2767.309450 12.691088 22066.189660 0.00000517 up 4.860e-05
3200/1 -6.330652 0.412383 3204.640465 13.444959 11232.462205 0.00000441 up 5.330e-05
3200/2 -6.319187 0.413722 3215.043695 13.707403 8275.978503 0.00000446 up 7.090e-05
3200/3 -6.316573 0.409368 3181.212585 13.430249 12429.409362 0.00000166 up 8.290e-05
3200/4 -6.313411 0.408544 3174.809660 13.583511 6148.417257 0.00000371 up 2.710e-05
500/1 -7.040886 0.064080 497.963726 9.896938 -522.359684 -0.00000002 down 2.900e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2720.08 K
Uncertainty = 110.33 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 69
Total wall time = 19:56:42
Total seconds = 71802
Total GPU hours = 19.95
====================================
/projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps
['Mg', 'Al', 'O']
elements: ['Mg', 'Al', 'O']
counts: [16, 32, 64]
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/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.94 K
Uncertainty = 110.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.9407382213967 110.60223990910468
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2719.9407382213967 110.60223990910468
possibilities:
current fit
0 2719.9407382213967 110.60223990910468
possibilities:
=== 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
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 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 30650.330100
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -6021.990825
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = 13182.953260
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 4
Current scale = 1.0437500000000008
Pressure = -14734.215380
Step reduced to 0.00125
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = 3193.403310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 5524.506870
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -15887.351070
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -15896.910980
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 19152.609770
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 5
Current scale = 1.045000000000001
Pressure = 7502.657640
New scale = 1.047500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 9645.015850
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -32782.618700
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -6217.453480
New scale = 1.0475000000000012
==============================
Iteration 4
Current scale = 1.0475000000000012
Pressure = -18646.108880
New scale = 1.0425000000000013
==============================
Iteration 5
Current scale = 1.0425000000000013
Pressure = 11228.479540
Step reduced to 0.0025
New scale = 1.0450000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0450000000000013
==============================
Iteration 1
Current scale = 1.0450000000000013
Pressure = -24168.886680
Step reduced to 0.005
New scale = 1.0400000000000014
==============================
Iteration 2
Current scale = 1.0400000000000014
Pressure = 14361.523570
Step reduced to 0.0025
New scale = 1.0425000000000013
==============================
Iteration 3
Current scale = 1.0425000000000013
Pressure = 605.809657
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0653125000000008
==============================
Iteration 1
Current scale = 1.0653125000000008
Pressure = -25897.430620
Step reduced to 0.005
New scale = 1.0603125000000009
==============================
Iteration 2
Current scale = 1.0603125000000009
Pressure = 14840.458460
Step reduced to 0.0025
New scale = 1.0628125000000008
==============================
Iteration 3
Current scale = 1.0628125000000008
Pressure = 9286.433214
New scale = 1.0653125000000008
==============================
Iteration 4
Current scale = 1.0653125000000008
Pressure = 6228.294000
New scale = 1.0678125000000007
==============================
Iteration 5
Current scale = 1.0678125000000007
Pressure = -16524.813490
Step reduced to 0.00125
New scale = 1.0665625000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0665625000000007
==============================
Iteration 1
Current scale = 1.0665625000000007
Pressure = -10567.197540
Step reduced to 0.005
New scale = 1.0615625000000009
==============================
Iteration 2
Current scale = 1.0615625000000009
Pressure = 23800.474800
Step reduced to 0.0025
New scale = 1.0640625000000008
==============================
Iteration 3
Current scale = 1.0640625000000008
Pressure = -1289.358306
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0640625000000008
==============================
Iteration 1
Current scale = 1.0640625000000008
Pressure = -8207.928282
Step reduced to 0.005
New scale = 1.059062500000001
==============================
Iteration 2
Current scale = 1.059062500000001
Pressure = 9114.930382
Step reduced to 0.0025
New scale = 1.0615625000000009
==============================
Iteration 3
Current scale = 1.0615625000000009
Pressure = -787.049269
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0615625000000009
==============================
Iteration 1
Current scale = 1.0615625000000009
Pressure = 26267.009900
New scale = 1.0715625000000009
==============================
Iteration 2
Current scale = 1.0715625000000009
Pressure = -10623.331172
Step reduced to 0.005
New scale = 1.066562500000001
==============================
Iteration 3
Current scale = 1.066562500000001
Pressure = -32338.865040
New scale = 1.061562500000001
==============================
Iteration 4
Current scale = 1.061562500000001
Pressure = 1172.822140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2600 | 4 | 0 | 4
2800 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2758.42 K
Uncertainty = 46.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2758.3603217105851 46.499238095904140
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2600 4 0 4
2800 2 6 8
3200 0 4 4
current fit
1 2758.3603217105851 46.499238095904140
possibilities:
current fit
0 2758.3603217105851 46.499238095904140
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 -6.971336 0.128996 1002.429702 10.053245 -1127.724708 -0.00000033 down 9.260e-10
1500/1 -6.896704 0.193252 1501.766960 10.226268 673.255674 -0.00000076 down 1.550e-08
2000/1 -6.808821 0.255622 1986.447360 10.481066 0.884081 0.00000051 up 1.040e-07
2400/1 -6.748386 0.313661 2437.471190 10.560251 12134.867715 -0.00000308 down 5.140e-08
2400/2 -6.752423 0.315505 2451.800010 10.564133 7914.426385 -0.00000530 down 1.820e-07
2400/3 -6.737877 0.310534 2413.169155 10.656078 206.349333 -0.00000218 down 1.230e-07
2400/4 -6.742885 0.309576 2405.722980 10.601439 7997.579045 -0.00000373 down 3.390e-08
2600/1 -6.700926 0.335031 2603.538805 10.730694 4486.397880 -0.00000609 down 9.260e-08
2600/2 -6.710788 0.338067 2627.131410 10.643404 12459.900390 -0.00000643 down 4.860e-08
2600/3 -6.697071 0.335475 2606.988385 10.758638 1946.285552 -0.00000693 down 2.540e-08
2600/4 -6.699527 0.334384 2598.511130 10.720832 6242.356182 -0.00000443 down 7.360e-08
2800/1 -6.448358 0.359542 2794.014165 11.780463 46400.767550 0.00001396 up 2.770e-05
2800/2 -6.642795 0.366011 2844.278905 11.010410 -5468.250942 -0.00001406 down 1.360e-07
2800/3 -6.419095 0.355253 2760.685060 12.675570 27579.949970 0.00000599 up 3.660e-05
2800/4 -6.423587 0.356106 2767.309450 12.691088 22066.189660 0.00000517 up 4.860e-05
2800/5 -6.412867 0.351609 2732.367330 13.045992 11883.865365 0.00000414 up 2.540e-05
2800/6 -6.428595 0.353582 2747.694455 12.421612 24802.952825 0.00000775 up 3.150e-05
2800/7 -6.415130 0.353758 2749.066135 12.914987 17773.036050 0.00000340 up 3.970e-05
2800/8 -6.609753 0.369888 2874.407620 11.326809 -29423.513800 -0.00001576 down 6.980e-07
3200/1 -6.330652 0.412383 3204.640465 13.444959 11232.462205 0.00000441 up 5.330e-05
3200/2 -6.319187 0.413722 3215.043695 13.707403 8275.978503 0.00000446 up 7.090e-05
3200/3 -6.316573 0.409368 3181.212585 13.430249 12429.409362 0.00000166 up 8.290e-05
3200/4 -6.313411 0.408544 3174.809660 13.583511 6148.417257 0.00000371 up 2.710e-05
500/1 -7.040886 0.064080 497.963726 9.896938 -522.359684 -0.00000002 down 2.900e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2600 | 4 | 0 | 4
2800 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2758.52 K
Uncertainty = 46.42 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/cost_table.out
Collected 110 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 110
Total wall time = 31:29:37
Total seconds = 113377
Total GPU hours = 31.49
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2758.5150020494743
STD_LMP = 46.42156733740868
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.71872384
PBE_energy_eV_per_atom = -6.70557101
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.41858393
PBE_energy_eV_per_atom = -6.40805816
DH_LMP_raw_PBE = 0.30013991 eV/atom
DH_LMP_PBE = 0.24182695 eV/atom
DH_PBE = 0.23919989 eV/atom
Cp_solid_PBE = 1.68249082e-04 eV/atom/K
Cp_liquid_PBE = 1.96206938e-04 eV/atom/K
Cp_avg_PBE = 1.82228010e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.29751285 eV/atom
MT_PBE = 2728.54820618 K
Mg8 Al16 O32 1.0 8.0803911888284503 0.0000000000000000 0.0000000000000005 -0.0000000000000005 8.0803911888284503 0.0000000000000005 0.0000000000000000 0.0000000000000000 8.0803911888284503 Mg Al O 8 16 32 direct 0.2500000000000000 0.7500000000000000 0.7500000000000000 Mg2+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Mg2+ 0.2500000000000000 0.2500000000000000 0.2500000000000000 Mg2+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 Mg2+ 0.7500000000000000 0.7500000000000000 0.2500000000000000 Mg2+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Mg2+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 Mg2+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Mg2+ 0.6250000000000000 0.3750000000000000 0.3750000000000000 Al3+ 0.6250000000000000 0.1250000000000000 0.1250000000000000 Al3+ 0.3750000000000000 0.1250000000000000 0.8750000000000000 Al3+ 0.3750000000000000 0.8750000000000000 0.1250000000000000 Al3+ 0.6250000000000000 0.8750000000000000 0.8750000000000000 Al3+ 0.6250000000000000 0.6250000000000000 0.6250000000000000 Al3+ 0.3750000000000000 0.6250000000000000 0.3750000000000000 Al3+ 0.3750000000000000 0.3750000000000000 0.6250000000000000 Al3+ 0.1250000000000000 0.3750000000000000 0.8750000000000000 Al3+ 0.1250000000000000 0.1250000000000000 0.6250000000000000 Al3+ 0.8750000000000000 0.1250000000000000 0.3750000000000000 Al3+ 0.8750000000000000 0.8750000000000000 0.6250000000000000 Al3+ 0.1250000000000000 0.8750000000000000 0.3750000000000000 Al3+ 0.1250000000000000 0.6250000000000000 0.1250000000000000 Al3+ 0.8750000000000000 0.6250000000000000 0.8750000000000000 Al3+ 0.8750000000000000 0.3750000000000000 0.1250000000000000 Al3+ 0.8612793400000001 0.3612793400000000 0.3612793400000000 O2- 0.3887206599999991 0.1112793400000000 0.1112793400000000 O2- 0.6112793400000001 0.1112793400000000 0.8887206599999991 O2- 0.6112793400000001 0.8887206599999991 0.1112793400000000 O2- 0.6387206599999991 0.1387206599999990 0.3612793400000000 O2- 0.6387206599999991 0.3612793400000000 0.1387206599999990 O2- 0.3887206599999991 0.8887206599999991 0.8887206599999991 O2- 0.8612793400000001 0.1387206599999990 0.1387206599999990 O2- 0.8612793400000001 0.8612793400000001 0.8612793400000001 O2- 0.3887206599999991 0.6112793400000001 0.6112793400000001 O2- 0.6112793400000001 0.6112793400000001 0.3887206599999991 O2- 0.6112793400000001 0.3887206599999991 0.6112793400000001 O2- 0.6387206599999991 0.6387206599999991 0.8612793400000001 O2- 0.6387206599999991 0.8612793400000001 0.6387206599999991 O2- 0.3887206599999991 0.3887206599999991 0.3887206599999991 O2- 0.8612793400000001 0.6387206599999991 0.6387206599999991 O2- 0.3612793400000000 0.3612793400000000 0.8612793400000001 O2- 0.8887206599999991 0.1112793400000000 0.6112793400000001 O2- 0.1112793400000000 0.1112793400000000 0.3887206599999991 O2- 0.1112793400000000 0.8887206599999991 0.6112793400000001 O2- 0.1387206599999990 0.1387206599999990 0.8612793400000001 O2- 0.1387206599999990 0.3612793400000000 0.6387206599999991 O2- 0.8887206599999991 0.8887206599999991 0.3887206599999991 O2- 0.3612793400000000 0.1387206599999990 0.6387206599999991 O2- 0.3612793400000000 0.8612793400000001 0.3612793400000000 O2- 0.8887206599999991 0.6112793400000001 0.1112793400000000 O2- 0.1112793400000000 0.6112793400000001 0.8887206599999991 O2- 0.1112793400000000 0.3887206599999991 0.1112793400000000 O2- 0.1387206599999990 0.6387206599999991 0.3612793400000000 O2- 0.1387206599999990 0.8612793400000001 0.1387206599999990 O2- 0.8887206599999991 0.3887206599999991 0.8887206599999991 O2- 0.3612793400000000 0.6387206599999991 0.1387206599999990 O2-
No output files have been received yet.