Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps
['C', 'N', 'Ti']
elements: ['C', 'N', 'Ti']
counts: [16, 16, 32]
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 = -200850.044000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -181604.442000
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -160073.731000
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -136992.638000
New scale = 0.98
==============================
Iteration 5
Current scale = 0.98
Pressure = -108567.213900
New scale = 0.975
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.975
==============================
Iteration 1
Current scale = 0.975
Pressure = -64992.625500
Step reduced to 0.005
New scale = 0.97
==============================
Iteration 2
Current scale = 0.97
Pressure = -36825.061900
New scale = 0.965
==============================
Iteration 3
Current scale = 0.965
Pressure = -1861.758089
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.965
==============================
Iteration 1
Current scale = 0.965
Pressure = 29080.271500
New scale = 0.975
==============================
Iteration 2
Current scale = 0.975
Pressure = -39392.838800
Step reduced to 0.005
New scale = 0.97
==============================
Iteration 3
Current scale = 0.97
Pressure = -5918.910630
New scale = 0.965
==============================
Iteration 4
Current scale = 0.965
Pressure = 29076.988200
Step reduced to 0.0025
New scale = 0.9674999999999999
==============================
Iteration 5
Current scale = 0.9674999999999999
Pressure = 11970.732810
New scale = 0.9699999999999999
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9699999999999999
==============================
Iteration 1
Current scale = 0.9699999999999999
Pressure = 45387.828200
New scale = 0.9799999999999999
==============================
Iteration 2
Current scale = 0.9799999999999999
Pressure = -29573.250100
Step reduced to 0.005
New scale = 0.9749999999999999
==============================
Iteration 3
Current scale = 0.9749999999999999
Pressure = -5654.117180
New scale = 0.9699999999999999
==============================
Iteration 4
Current scale = 0.9699999999999999
Pressure = 27705.688600
Step reduced to 0.0025
New scale = 0.9724999999999998
==============================
Iteration 5
Current scale = 0.9724999999999998
Pressure = 7963.939970
New scale = 0.9749999999999998
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/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 = 6626.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.0464984180362
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: 0.9749999999999998
==============================
Iteration 1
Current scale = 0.9749999999999998
Pressure = 69132.716100
New scale = 0.9849999999999998
==============================
Iteration 2
Current scale = 0.9849999999999998
Pressure = -3908.836028
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9742.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9717.5614517038921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 0.9849999999999998
==============================
Iteration 1
Current scale = 0.9849999999999998
Pressure = 129224.349700
New scale = 0.9949999999999998
==============================
Iteration 2
Current scale = 0.9949999999999998
Pressure = 64019.052400
New scale = 1.0049999999999997
==============================
Iteration 3
Current scale = 1.0049999999999997
Pressure = 39938.736990
New scale = 1.0149999999999997
==============================
Iteration 4
Current scale = 1.0149999999999997
Pressure = -24236.047400
Step reduced to 0.005
New scale = 1.0099999999999998
==============================
Iteration 5
Current scale = 1.0099999999999998
Pressure = 18755.750960
Step reduced to 0.0025
New scale = 1.0124999999999997
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12733.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12772.768781453122
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0124999999999997
==============================
Iteration 1
Current scale = 1.0124999999999997
Pressure = 98720.870400
New scale = 1.0224999999999997
==============================
Iteration 2
Current scale = 1.0224999999999997
Pressure = 55278.521000
New scale = 1.0324999999999998
==============================
Iteration 3
Current scale = 1.0324999999999998
Pressure = 20231.150080
New scale = 1.0424999999999998
==============================
Iteration 4
Current scale = 1.0424999999999998
Pressure = 3626.181100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17746.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17672.189965530899
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0424999999999998
==============================
Iteration 1
Current scale = 1.0424999999999998
Pressure = -15062.007920
Step reduced to 0.005
New scale = 1.0374999999999999
==============================
Iteration 2
Current scale = 1.0374999999999999
Pressure = -14771.311841
New scale = 1.0325
==============================
Iteration 3
Current scale = 1.0325
Pressure = 3617.552044
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17738.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17696.047069484564
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0124999999999997
==============================
Iteration 1
Current scale = 1.0124999999999997
Pressure = 49860.620600
New scale = 1.0224999999999997
==============================
Iteration 2
Current scale = 1.0224999999999997
Pressure = 21287.431200
New scale = 1.0324999999999998
==============================
Iteration 3
Current scale = 1.0324999999999998
Pressure = 11867.651010
New scale = 1.0424999999999998
==============================
Iteration 4
Current scale = 1.0424999999999998
Pressure = -37064.926320
Step reduced to 0.005
New scale = 1.0374999999999999
==============================
Iteration 5
Current scale = 1.0374999999999999
Pressure = -17106.754450
New scale = 1.0325
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -35796.407890
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -28273.854220
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -3234.617030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -20873.274539
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 315.860100
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -26757.059840
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 9791.662887
Step reduced to 0.0025
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 29607.530500
New scale = 1.0325
==============================
Iteration 4
Current scale = 1.0325
Pressure = -2917.984370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -5133.439390
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 207.271015
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 47114.021400
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 35281.828500
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = 5037.691460
New scale = 1.0575
==============================
Iteration 4
Current scale = 1.0575
Pressure = -24690.107680
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 5
Current scale = 1.0525000000000002
Pressure = -823.829958
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3658.13 K
Uncertainty = 298.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3656.8064546327223 296.59559421423887
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -74046.781500
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = -63209.485800
New scale = 1.0075000000000005
==============================
Iteration 3
Current scale = 1.0075000000000005
Pressure = -59516.369300
New scale = 1.0025000000000006
==============================
Iteration 4
Current scale = 1.0025000000000006
Pressure = -25216.652710
New scale = 0.9975000000000006
==============================
Iteration 5
Current scale = 0.9975000000000006
Pressure = 9580.772282
Step reduced to 0.0025
New scale = 1.0000000000000007
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3669.31 K
Uncertainty = 182.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3670.1775680684036 182.41261557473524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0000000000000007
==============================
Iteration 1
Current scale = 1.0000000000000007
Pressure = -3003.397649
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0000000000000007
==============================
Iteration 1
Current scale = 1.0000000000000007
Pressure = 8521.324994
New scale = 1.0100000000000007
==============================
Iteration 2
Current scale = 1.0100000000000007
Pressure = -26959.012360
Step reduced to 0.005
New scale = 1.0050000000000008
==============================
Iteration 3
Current scale = 1.0050000000000008
Pressure = -4742.513150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0050000000000008
==============================
Iteration 1
Current scale = 1.0050000000000008
Pressure = -16392.629887
Step reduced to 0.005
New scale = 1.0000000000000009
==============================
Iteration 2
Current scale = 1.0000000000000009
Pressure = 8678.888990
Step reduced to 0.0025
New scale = 1.0025000000000008
==============================
Iteration 3
Current scale = 1.0025000000000008
Pressure = 22586.846530
New scale = 1.0050000000000008
==============================
Iteration 4
Current scale = 1.0050000000000008
Pressure = -35870.054700
Step reduced to 0.00125
New scale = 1.0037500000000008
==============================
Iteration 5
Current scale = 1.0037500000000008
Pressure = 4733.360850
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3678.91 K
Uncertainty = 113.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.3355322970438 114.09158835619354
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.3355322970438 114.09158835619354
possibilities:
current fit
0 3679.3355322970438 114.09158835619354
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -9.506789 0.128370 1000.934777 10.167629 -4100.241812 0.00000028 up 5.920e-09
1500/1 -9.440368 0.195328 1523.019765 10.307111 -4103.126210 0.00000103 up 2.090e-09
2000/1 -9.367545 0.258037 2011.978535 10.458949 0.310889 0.00000028 up 2.560e-08
2800/1 -9.242794 0.358791 2797.586100 10.686077 11697.966390 -0.00000364 down 5.860e-08
3200/1 -9.138418 0.405950 3165.291485 10.883500 20461.336610 -0.00000793 down 5.950e-09
3200/2 -9.074552 0.419542 3271.273710 11.158061 -5190.646985 -0.00000989 down 1.420e-07
3200/3 -9.081714 0.403226 3144.054430 11.001257 15559.808284 -0.00000808 down 1.100e-07
3200/4 -9.186661 0.417846 3258.050205 10.811518 13383.249168 -0.00001899 down 1.930e-07
3600/1 -8.995387 0.461092 3595.248310 11.329864 -2200.907256 -0.00001759 down 1.470e-08
3600/2 -8.588152 0.451506 3520.508040 12.324445 13521.946985 0.00000974 up 2.670e-05
3600/3 -9.065987 0.466373 3636.425900 11.058007 12411.553205 -0.00002597 down 2.830e-08
3600/4 -9.004577 0.464107 3618.762785 11.318801 -2034.933210 -0.00002341 down 1.580e-07
4000/1 -8.312246 0.514904 4014.834725 13.591487 11940.283465 0.00001046 up 6.400e-05
4000/2 -8.320856 0.514564 4012.183875 13.470282 13208.875189 0.00000518 up 1.490e-04
4000/3 -8.287118 0.507917 3960.355355 13.637702 3117.085840 0.00002039 up 9.960e-05
4000/4 -8.313203 0.517095 4031.920630 13.665934 7773.373765 0.00000086 up 9.890e-05
4400/1 -8.226229 0.571626 4457.116240 13.883517 10461.812060 0.00000507 up 1.320e-04
500/1 -9.575490 0.063975 498.826211 9.913582 27181.499225 -0.00000079 down 8.260e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.53 K
Uncertainty = 113.18 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/cost_table.out
Collected 85 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 85
Total wall time = 12:32:32
Total seconds = 45152
Total GPU hours = 12.54
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.5297224252554
STD_LMP = 113.17655147097942
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.08956306
PBE_energy_eV_per_atom = -9.11281873
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.35193656
PBE_energy_eV_per_atom = -8.43855941
DH_LMP_raw_PBE = 0.73762650 eV/atom
DH_LMP_PBE = 0.60009251 eV/atom
DH_PBE = 0.53672533 eV/atom
Cp_solid_PBE = 1.67142002e-04 eV/atom/K
Cp_liquid_PBE = 4.18452148e-04 eV/atom/K
Cp_avg_PBE = 2.50713002e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.67425932 eV/atom
MT_PBE = 3290.98726025 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Ti 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.