Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 7.2943383100000005 9.1510330499999988
0.0000000000000000 -8.1986252299999993 9.0960186899999993
8.7965239000000004 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.703 12.246 8.797 90.000 90.000 80.588
In UNIT-cell, number of atoms: 8 8 24 total: 40
Inverse Matrix is:
-0.0000000000000000 0.0000000000000000 0.11368126902946288
6.4339505456129958E-002 -6.4728642378119441E-002 0.0000000000000000
5.7991909504129413E-002 5.1595553559169616E-002 -0.0000000000000000
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps
['Mg', 'Si', 'O']
elements: ['Mg', 'Si', 'O']
counts: [24, 24, 72]
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 = 23499.698100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1634.936170
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 11459.602330
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -11614.421747
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -117.799243
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 = 22435.488280
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -1516.022734
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 = 15312.158810
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7530.441480
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 2014.309320
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6630.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.5351765599517
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 59841.498360
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 53160.363500
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 30737.967000
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 25323.362200
New scale = 1.0700000000000003
==============================
Iteration 5
Current scale = 1.0700000000000003
Pressure = 8064.780220
New scale = 1.0800000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 10827.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10829.269231243548
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 34746.104000
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 13748.897332
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 7034.077270
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = -6394.401390
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = -13495.711790
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 10448.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10443.824048310331
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -2656.513230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -10985.413068
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 2488.355140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -2796.517649
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: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 13869.367500
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 3542.779750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -7781.559720
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = 1198.306900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -7042.515352
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = 8115.568790
Step reduced to 0.0025
New scale = 1.0825000000000005
==============================
Iteration 3
Current scale = 1.0825000000000005
Pressure = -2970.273590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 8646.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8657.0185356449801
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -657.305192
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1492.974990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -148.973727
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/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 2501.65 K
Uncertainty = 178.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.7718850056854 181.02294878871615
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 2502.7718850056854 181.02294878871615
possibilities:
current fit
0 2502.7718850056854 181.02294878871615
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 21306.062000
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 24816.939700
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = 5101.294230
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -2022.946404
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 123.129650
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 = -16021.613930
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = 499.956560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -2230.147240
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2212.489897
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 19630.019900
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -14217.665391
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 8884.341700
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -8260.294902
Step reduced to 0.00125
New scale = 1.0512500000000007
==============================
Iteration 5
Current scale = 1.0512500000000007
Pressure = 2466.344720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 7812.774730
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = 8996.726940
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = -13695.642679
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 4
Current scale = 1.0662500000000008
Pressure = -13635.326791
New scale = 1.061250000000001
==============================
Iteration 5
Current scale = 1.061250000000001
Pressure = 3850.611920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = -8458.027910
Step reduced to 0.005
New scale = 1.056250000000001
==============================
Iteration 2
Current scale = 1.056250000000001
Pressure = -6767.560294
New scale = 1.0512500000000011
==============================
Iteration 3
Current scale = 1.0512500000000011
Pressure = -1991.911070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.64 K
Uncertainty = 91.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2499.7338397129320 91.090982422292385
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 1 3 4
2800 0 4 4
current fit
1 2499.7338397129320 91.090982422292385
possibilities:
current fit
1 2499.2125276487614 91.387114988299800
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 -7.049299 0.127660 991.752695 11.253963 -1350.796239 0.00000046 up 7.110e-09
1500/1 -6.978426 0.196597 1527.304625 11.491041 -1088.596439 -0.00000137 down 6.470e-08
2000/1 -6.869120 0.255568 1985.432860 11.960235 -5850.874890 0.00000077 up 1.150e-07
2000/2 -6.889392 0.255897 1987.987705 11.810101 -3563.718828 0.00000085 up 1.240e-07
2000/3 -6.884120 0.254473 1976.929650 11.855368 -6444.279739 0.00000116 up 8.190e-08
2000/4 -6.865199 0.255716 1986.582995 11.982886 -3476.339859 0.00000216 up 5.700e-09
2400/1 -6.753485 0.309716 2406.095465 12.646315 8912.698355 -0.00000044 down 2.170e-06
2400/2 -6.675852 0.307396 2388.066885 13.638827 18948.554605 0.00000776 up 1.030e-05
2400/3 -6.740423 0.307406 2388.150580 12.895678 8662.749170 0.00000157 up 1.990e-06
2400/4 -6.804754 0.310100 2409.078975 12.165300 -2117.599215 -0.00000364 down 1.040e-07
2400/5 -6.770301 0.313454 2435.129040 12.664867 -4090.837298 0.00000147 up 2.690e-07
2400/6 -6.773000 0.310451 2411.802320 12.446375 -4076.678053 -0.00000215 down 2.820e-07
2400/7 -6.700757 0.308230 2394.545765 13.326256 13443.515485 0.00000558 up 6.900e-06
2400/8 -6.801484 0.312480 2427.565725 12.222828 -6823.404824 -0.00000381 down 1.570e-07
2600/1 -6.631711 0.335763 2608.440370 14.077255 9590.631765 0.00000406 up 1.440e-05
2600/2 -6.651361 0.336565 2614.671755 14.084016 10474.264847 -0.00000105 down 1.790e-06
2600/3 -6.644943 0.333928 2594.186330 14.000918 15660.364815 0.00000079 up 8.320e-06
2600/4 -6.650172 0.333032 2587.224745 13.932752 13097.646245 -0.00000152 down 6.990e-06
2800/1 -6.572427 0.352220 2736.296525 14.410701 4544.552650 0.00000417 up 4.630e-06
2800/2 -6.572597 0.356701 2771.101880 14.575551 8684.255055 0.00000258 up 3.200e-06
2800/3 -6.584354 0.358191 2782.678140 14.421123 3712.560988 0.00000087 up 1.600e-05
2800/4 -6.605851 0.356966 2773.165255 14.284038 5455.485892 -0.00000029 down 1.960e-05
500/1 -7.121105 0.064352 499.929017 11.014194 -688.444136 -0.00000003 down 5.920e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.39 K
Uncertainty = 90.92 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/cost_table.out
Collected 79 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 79
Total wall time = 25:13:57
Total seconds = 90837
Total GPU hours = 25.23
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2499.3874263008843
STD_LMP = 90.91839608222622
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.76009577
PBE_energy_eV_per_atom = -6.74823417
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.66059950
PBE_energy_eV_per_atom = -6.64991023
DH_LMP_raw_PBE = 0.09949627 eV/atom
DH_LMP_PBE = 0.07957614 eV/atom
DH_PBE = 0.07840380 eV/atom
Cp_solid_PBE = 2.10200431e-04 eV/atom/K
Cp_liquid_PBE = 2.25552604e-04 eV/atom/K
Cp_avg_PBE = 2.17876517e-04 eV/atom/K
DeltaT_PBE = 91.43 K
DH_raw_PBE = 0.09832394 eV/atom
MT_PBE = 2462.56590786 K
Mg8 Si8 O24 1.0 8.7965239000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1643211800000000 0.0183381200000000 0.0000000000000000 2.1300171300000001 9.1326949299999995 Mg Si O 8 8 24 direct 0.6537194300000000 0.9640524100000000 0.2511775800000000 Mg 0.1537194300000000 0.5359475900000000 0.7488224200000000 Mg 0.3462805700000000 0.0359475900000000 0.7488224200000000 Mg 0.8462805700000000 0.4640524100000000 0.2511775800000000 Mg 0.0120711500000000 0.9563943100000000 0.2558727300000000 Mg 0.5120711500000000 0.5436056900000000 0.7441272700000000 Mg 0.9879288500000000 0.0436056900000000 0.7441272700000000 Mg 0.4879288500000000 0.4563943100000000 0.2558727300000000 Mg 0.3410961100000000 0.2518472100000000 0.0434344500000000 Si 0.8410961100000001 0.2481527900000000 0.9565655500000000 Si 0.6589038900000000 0.7481527900000000 0.9565655500000000 Si 0.1589038900000000 0.7518472100000000 0.0434344500000000 Si 0.8372683800000000 0.6755583800000000 0.5536468500000000 Si 0.3372683800000000 0.8244416200000000 0.4463531500000000 Si 0.1627316200000000 0.3244416200000000 0.4463531500000000 Si 0.6627316200000000 0.1755583800000000 0.5536468500000000 Si 0.8069821200000000 0.3463066900000000 0.6058224300000000 O 0.3069821200000000 0.1536933100000000 0.3941775700000000 O 0.1930178800000000 0.6536933100000000 0.3941775700000000 O 0.6930178800000000 0.8463066900000000 0.6058224300000000 O 0.5171368900000000 0.2563514900000000 0.6342839600000000 O 0.0171368900000000 0.2436485100000000 0.3657160400000000 O 0.4828631100000000 0.7436485100000000 0.3657160400000000 O 0.9828631100000000 0.7563514900000000 0.6342839600000000 O 0.6605146400000000 0.2470828700000000 0.3760421400000000 O 0.1605146400000000 0.2529171300000000 0.6239578600000000 O 0.3394853600000000 0.7529171300000000 0.6239578600000000 O 0.8394853600000001 0.7470828700000001 0.3760421400000000 O 0.2186116600000000 0.0102594800000000 0.1064440200000000 O 0.7186116600000000 0.4897405200000000 0.8935559800000000 O 0.7813883400000000 0.9897405200000000 0.8935559800000000 O 0.2813883400000000 0.5102594800000000 0.1064440200000000 O 0.3396443999999990 0.3205576800000000 0.8665877100000000 O 0.8396444000000000 0.1794423200000000 0.1334122900000000 O 0.6603555999999990 0.6794423200000000 0.1334122900000000 O 0.1603556000000000 0.8205576800000001 0.8665877100000000 O 0.5014256100000000 0.1969168500000000 0.1229922300000000 O 0.0014256100000000 0.3030831500000000 0.8770077700000000 O 0.4985743900000000 0.8030831500000000 0.8770077700000000 O 0.9985743900000000 0.6969168500000000 0.1229922300000000 O
No output files have been received yet.