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:
6.2555641600000005 -6.5009738099999996 6.7656542399999999
8.7577872499999998 2.1669912700000000 -6.7656542399999999
2.5022230900000011 8.6679650800000001 6.7656542399999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.277 11.277 11.277 92.288 87.712 92.288
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002
-5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002
4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002
In SUPER-cell, number of atoms: 78 78 total: 156
POSCAR_STRCT atoms = 156
Accepted radius = 11 with 156 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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 = 7128.777860
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -46883.114300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -20738.282900
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7128.777860
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -7237.751338
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 12063.392840
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -46671.970000
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -17293.728000
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 12063.392970
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -2841.406976
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 21830.158458
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = -4709.428430
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 31292.368000
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 21968.940310
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -6004.981630
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 12994.986100
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 3291.054592
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 6630.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.6619355278463
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 19484.457800
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 15672.817600
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -8057.652600
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 5707.800020
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = 6837.888970
New scale = 1.0512500000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 10786.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10818.109058796128
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 15049.011760
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -2507.517250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 10879.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.843309391488
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 736.270420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 3996.677900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 5928.193620
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -3925.061400
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 0 | 3
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2052.89 K
Uncertainty = 9764.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2052.8926386813996 9726.5974160367587
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 0 3
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 1300 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -21725.095229
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = -10858.983300
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = 7843.697670
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = -2041.041049
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: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 11126.666000
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -17931.682920
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -5904.794610
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = -6677.382065
New scale = 1.0362500000000008
==============================
Iteration 5
Current scale = 1.0362500000000008
Pressure = 845.431880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 11607.457700
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -10175.974617
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = 123.625180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 2939.676420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2373.13 K
Uncertainty = 9599.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9572.6443053392341
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 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: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 1192.039340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = -634.387550
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 3 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2443.86 K
Uncertainty = 499.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2376.5895329259997 500.56053983623906
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 2 2
=== 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 1200 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = -17426.109069
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = -10923.058840
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = 3999.943480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -2352.614020
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/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2319.17 K
Uncertainty = 112.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.7682452345589 112.37783071533890
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
current fit
1 2318.7682452345589 112.37783071533890
possibilities:
current fit
0 2318.7682452345589 112.37783071533890
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -8.656440 0.127099 986.441580 9.438494 -3558.240708 0.00000079 up 2.750e-08
1500/1 -8.526867 0.194015 1505.793140 9.357111 28743.304050 -0.00000651 down 7.780e-09
2000/1 -8.297398 0.260832 2024.373520 10.227787 865.215364 -0.00000464 down 2.290e-06
2000/2 -8.293738 0.256752 1992.706060 10.291065 2664.645874 -0.00000210 down 1.050e-06
2000/3 -8.244893 0.258055 2002.823490 10.176334 4624.625633 -0.00000789 down 2.170e-06
2000/4 -8.277011 0.257341 1997.276795 10.522049 -13974.795735 -0.00000622 down 1.710e-06
2400/1 -8.230170 0.309777 2404.245300 10.496215 -21.181779 -0.00001344 down 3.440e-06
2400/2 -8.195441 0.309181 2399.622520 10.480844 -3482.888690 -0.00000921 down 2.020e-06
2400/3 -8.232059 0.314678 2442.279135 10.510706 3910.641476 -0.00001615 down 5.580e-06
2400/4 -8.196151 0.311656 2418.825400 10.487824 -1829.026025 -0.00000699 down 3.200e-06
2800/1 -8.112439 0.361576 2806.271890 10.912310 5258.980425 -0.00001398 down 1.460e-05
2800/2 -8.121031 0.359464 2789.874650 11.012215 -8381.499715 -0.00001648 down 4.800e-06
2800/3 -8.111486 0.364778 2831.120330 10.768296 -1844.282125 -0.00000532 down 9.270e-06
2800/4 -8.117619 0.365576 2837.316775 10.788331 -2931.361675 -0.00000803 down 7.660e-06
500/1 -8.721810 0.064391 499.751854 9.378557 840.032636 -0.00000020 down 1.540e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2318.65 K
Uncertainty = 112.58 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 59
Total wall time = 64:15:17
Total seconds = 231317
Total GPU hours = 64.25
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2318.654512737154
STD_LMP = 112.5832639567877
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.26754147
PBE_energy_eV_per_atom = -8.13657222
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.21873665
PBE_energy_eV_per_atom = -8.07485050
DH_LMP_raw_PBE = 0.04880483 eV/atom
DH_LMP_PBE = -0.03444157 eV/atom
DH_PBE = -0.02152468 eV/atom
Cp_solid_PBE = 2.95944174e-04 eV/atom/K
Cp_liquid_PBE = 2.24345820e-04 eV/atom/K
Cp_avg_PBE = 2.60144997e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.06172172 eV/atom
MT_PBE = 1449.07125085 K
B2 N2 1.0 2.5022250700000002 0.0000000000000000 0.0000000000000000 -1.2511130300000000 2.1669912700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7656542399999999 B N 2 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 -0.0000000000000000 N 0.6666670000000000 0.3333330000000000 0.5000000000000000 N
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