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:
-4.3127109088999998 6.5016600508000000 8.5466534358999997
-9.8300000583861902E-008 7.8019912217999998 -8.5466534358999997
-10.781783458200000 -7.1518256362999999 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.572 11.572 12.938 111.881 90.000 99.594
In UNIT-cell, number of atoms: 24 6 30 total: 60
Inverse Matrix is:
-3.8645434360865621E-002 -3.8645434360865621E-002 -7.7290868721731243E-002
5.8260187834011226E-002 5.8260187834011226E-002 -2.3304062294275302E-002
5.3184030599733263E-002 -6.3820830718209695E-002 -2.1273599452482958E-002
In SUPER-cell, number of atoms: 48 12 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [48, 12, 60]
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 = -7922.421960
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20292.399800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6093.156050
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7922.425180
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -968.834692
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 19030.746370
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -34887.946900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -8988.963400
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 19030.722210
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 4459.134700
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 28735.472700
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -24416.766700
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -391.178359
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 21240.953100
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -26888.183840
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -3484.044177
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/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 = 6624.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.9837952310090
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 32648.829110
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -13949.250699
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 9484.508490
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = -2371.430861
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/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 = 9752.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.7409305012297
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 44499.436000
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 7502.100340
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -27391.668730
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = -11358.731840
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = 6220.178000
Step reduced to 0.0025
New scale = 1.0312500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/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 = 12766.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12751.538317474948
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 53731.507000
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 14759.643500
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -12102.907075
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = -2310.355370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15705.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15742.519996743718
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 59793.489600
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = 18947.346590
New scale = 1.0662500000000006
==============================
Iteration 3
Current scale = 1.0662500000000006
Pressure = 13926.590200
New scale = 1.0762500000000006
==============================
Iteration 4
Current scale = 1.0762500000000006
Pressure = -14728.445687
Step reduced to 0.005
New scale = 1.0712500000000007
==============================
Iteration 5
Current scale = 1.0712500000000007
Pressure = 1479.375410
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20807.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20830.536416196104
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 32888.336300
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = 14577.094900
New scale = 1.0662500000000006
==============================
Iteration 3
Current scale = 1.0662500000000006
Pressure = -13083.268090
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 4
Current scale = 1.0612500000000007
Pressure = 758.092600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20719.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20750.497829033488
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 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -10622.635750
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = 18959.275500
Step reduced to 0.0025
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -5092.068940
Step reduced to 0.00125
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 24622.043400
Step reduced to 0.000625
New scale = 1.0431250000000007
==============================
Iteration 5
Current scale = 1.0431250000000007
Pressure = 5468.600200
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 10023.782210
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = 4997.617060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = -6846.577188
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 2
Current scale = 1.048750000000001
Pressure = 15182.882360
Step reduced to 0.0025
New scale = 1.051250000000001
==============================
Iteration 3
Current scale = 1.051250000000001
Pressure = 5537.871700
New scale = 1.0537500000000009
==============================
Iteration 4
Current scale = 1.0537500000000009
Pressure = 5237.395250
New scale = 1.0562500000000008
==============================
Iteration 5
Current scale = 1.0562500000000008
Pressure = -4695.773510
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0612500000000007
==============================
Iteration 1
Current scale = 1.0612500000000007
Pressure = -12247.085479
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = 19105.731700
Step reduced to 0.0025
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = -16841.876375
Step reduced to 0.00125
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = 4785.997400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 6057.741100
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -30941.861416
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -2447.926110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = 653.923640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4018.73 K
Uncertainty = 434.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4019.8688967738767 431.86961477330163
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 1 3 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
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: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = -57740.785800
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = -47935.659340
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = -36672.716390
New scale = 1.0412500000000011
==============================
Iteration 4
Current scale = 1.0412500000000011
Pressure = -13413.476335
New scale = 1.0362500000000012
==============================
Iteration 5
Current scale = 1.0362500000000012
Pressure = -17576.240820
New scale = 1.0312500000000013
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 1
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
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 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3718.01 K
Uncertainty = 482.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3716.4731489019478 484.76795734029258
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 1 3 4
4800 0 4 4
5200 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
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: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 7915.388670
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -36384.654240
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -15558.577010
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 2612.044891
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 10951.103944
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -32950.104550
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = -7641.195050
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = 2152.750980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 1442.130300
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: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = 12880.220350
New scale = 1.0412500000000013
==============================
Iteration 2
Current scale = 1.0412500000000013
Pressure = -8841.011655
Step reduced to 0.005
New scale = 1.0362500000000014
==============================
Iteration 3
Current scale = 1.0362500000000014
Pressure = -3685.428027
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0362500000000014
==============================
Iteration 1
Current scale = 1.0362500000000014
Pressure = 9013.016040
New scale = 1.0462500000000015
==============================
Iteration 2
Current scale = 1.0462500000000015
Pressure = -19112.960150
Step reduced to 0.005
New scale = 1.0412500000000016
==============================
Iteration 3
Current scale = 1.0412500000000016
Pressure = -13676.924250
New scale = 1.0362500000000017
==============================
Iteration 4
Current scale = 1.0362500000000017
Pressure = -4717.257060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0362500000000017
==============================
Iteration 1
Current scale = 1.0362500000000017
Pressure = -387.779660
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 11
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 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3945.57 K
Uncertainty = 203.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3945.5723521315595 204.54503010499963
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 1 3 4
4400 1 3 4
4800 0 4 4
5200 0 1 1
current fit
1 3945.5723521315595 204.54503010499963
possibilities:
current fit
1 3944.8105248122420 205.00184715036400
possibilities:
500.00000000000000 2 0 2
1 3946.2699847405256 202.23610852658467
1000.0000000000000 2 0 2
1 3944.3910333085792 204.67981429432183
1000.0000000000000 2 0 2
1 3944.6279183446568 204.63450772054750
1500.0000000000000 2 0 2
1 3946.1784343660038 202.50161988414288
1500.0000000000000 2 0 2
1 3944.4485021728747 202.92867760030640
2000.0000000000000 2 0 2
1 3946.5214207032700 199.28296255106594
2000.0000000000000 2 0 2
1 3947.6269523488081 200.07487616486108
2800.0000000000000 2 0 2
1 3953.9975138278655 189.66242742856005
2800.0000000000000 2 0 2
1 3954.5655353960979 189.70403117466827
3600.0000000000000 8 0 8
1 4019.4114151561157 136.81864717569951
3600.0000000000000 5 3 8
1 3658.5128615492181 350.99304720874801
4000.0000000000000 2 6 8
1 3870.8389780783396 190.90391102894654
4000.0000000000000 5 3 8
1 4125.8879230828734 151.24999875492793
4400.0000000000000 2 6 8
1 3950.9015733937995 212.41841518601186
4400.0000000000000 1 7 8
1 3914.3062448114388 161.91693517916502
4800.0000000000000 0 8 8
1 3938.7816053738825 169.35790367885335
4800.0000000000000 1 7 8
1 3947.1268150663341 276.45564756572958
5200.0000000000000 0 2 2
1 3945.2645573334985 194.43651804889973
750.00000000000000 4 0 4
1 3945.2849261688666 202.92271664468421
1250.0000000000000 4 0 4
1 3947.2272950137885 202.32067987123392
1750.0000000000000 4 0 4
1 3947.4806866976128 197.25231289956130
2400.0000000000000 4 0 4
1 3955.1265999887401 183.45846797413432
3200.0000000000000 4 0 4
1 3981.6997118095110 156.67713551371244
3800.0000000000000 2 2 4
1 3888.4000071314126 194.31589998379053
4200.0000000000000 1 3 4
1 3929.2397248784191 190.69019670594366
4600.0000000000000 0 4 4
1 3930.5208858756632 164.92554154898380
5000.0000000000000 0 4 4
1 3942.4979681191789 171.42113402257519
=== 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
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = -8295.369154
Step reduced to 0.005
New scale = 1.026250000000001
==============================
Iteration 2
Current scale = 1.026250000000001
Pressure = 22909.906400
Step reduced to 0.0025
New scale = 1.028750000000001
==============================
Iteration 3
Current scale = 1.028750000000001
Pressure = 6703.669280
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = -9804.352870
Step reduced to 0.00125
New scale = 1.030000000000001
==============================
Iteration 5
Current scale = 1.030000000000001
Pressure = 7589.926720
Step reduced to 0.000625
New scale = 1.030625000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.030625000000001
==============================
Iteration 1
Current scale = 1.030625000000001
Pressure = 1400.395017
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [48, 12, 60]
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/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
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 | 5 | 0 | 5
4000 | 1 | 3 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3977.45 K
Uncertainty = 172.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3976.4546740350688 171.81990061739938
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 5 0 5
4000 1 3 4
4400 1 3 4
4800 0 4 4
5200 0 1 1
current fit
1 3976.4546740350688 171.81990061739938
possibilities:
current fit
1 3976.5290684007705 172.00155576646929
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 -9.683549 0.128334 996.992159 13.310734 1891.895516 -0.00000034 down 2.640e-09
1500/1 -9.612359 0.191565 1488.215600 13.488598 872.677025 0.00000000 up 1.360e-09
2000/1 -9.541024 0.257616 2001.341320 13.670854 -112.861199 -0.00000035 down 5.230e-08
2800/1 -9.414687 0.362460 2815.848310 14.002989 -1868.120510 -0.00000055 down 2.060e-06
3600/1 -9.216128 0.460646 3578.621460 14.470709 7823.858031 0.00000261 up 2.240e-06
3600/2 -9.247339 0.459664 3570.990740 14.405029 2466.611385 -0.00000304 down 2.010e-06
3600/3 -9.194044 0.460524 3577.677460 14.559685 1913.445316 0.00000227 up 1.460e-06
3600/4 -9.192622 0.466200 3621.772195 14.620456 -2420.536419 -0.00000062 down 2.090e-06
3600/5 -9.166852 0.459820 3572.202910 14.790883 -14361.420290 -0.00000490 down 7.310e-08
4000/1 -9.089591 0.513487 3989.127465 14.879457 2130.988895 0.00001400 up 4.950e-06
4000/2 -9.064575 0.515158 4002.110780 14.994480 -3702.062643 0.00000761 up 4.560e-06
4000/3 -9.051556 0.508758 3952.394445 14.979982 5234.294905 0.00001027 up 2.480e-06
4000/4 -9.057649 0.514527 3997.208115 14.983826 -1063.116855 0.00000767 up 2.350e-05
4400/1 -8.549799 0.550745 4278.575385 15.942532 43358.642200 0.00006447 up 1.310e-06
4400/2 -8.441523 0.549315 4267.470510 16.221038 50697.420450 0.00008096 up 2.650e-05
4400/3 -8.433963 0.559253 4344.675595 16.285483 42721.051150 0.00006451 up 2.070e-04
4400/4 -8.406353 0.569437 4423.790700 16.595078 32288.610550 0.00005773 up 1.160e-04
4800/1 -8.301182 0.621764 4830.304820 17.408588 19156.961085 0.00000838 up 2.190e-04
4800/2 -8.284799 0.616123 4786.480220 17.430097 19780.524777 0.00001597 up 2.200e-04
4800/3 -8.264599 0.614721 4775.584005 17.588991 12891.499300 0.00001999 up 2.830e-04
4800/4 -8.299455 0.610746 4744.707455 17.379509 19897.870560 0.00001482 up 1.710e-04
500/1 -9.751022 0.064975 504.770924 13.161469 637.382963 -0.00000022 down 5.290e-09
5200/1 -8.214438 0.664875 5165.216485 17.929500 16096.400185 0.00001391 up 3.270e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
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 | 5 | 0 | 5
4000 | 1 | 3 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3976.20 K
Uncertainty = 172.49 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/cost_table.out
Collected 108 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 108
Total wall time = 22:38:33
Total seconds = 81513
Total GPU hours = 22.64
====================================
global _chemical_name MyName
1.0
12.9381389618 0.0000000000 0.0000000000
10.7817834582 7.1518256363 0.0000000000
-2.1563554053 -0.6501655855 8.5466534359
C N Zr
24 6 30
Direct
0.716666996 0.516667008 0.083333001
0.916666985 0.916666985 0.083333001
0.316666991 0.716666996 0.083333001
0.883333027 0.683332980 0.916666985
0.283333004 0.483332992 0.916666985
0.850000024 0.449999988 0.750000000
0.116667002 0.316666991 0.083333001
0.516667008 0.116667002 0.083333001
0.683332980 0.283333004 0.916666985
0.083333001 0.083333001 0.916666985
0.483332992 0.883333027 0.916666985
0.649999976 0.050000001 0.750000000
0.449999988 0.649999976 0.750000000
0.616666973 0.816667020 0.583333015
0.016666999 0.616666973 0.583333015
0.583333015 0.583333015 0.416667014
0.983332992 0.383332998 0.416667014
0.250000000 0.250000000 0.750000000
0.816667020 0.216666996 0.583333015
0.216666996 0.016666999 0.583333015
0.183332995 0.783333004 0.416667014
0.150000006 0.550000012 0.250000000
0.383332998 0.183332995 0.416667014
0.349999994 0.949999988 0.250000000
0.050000001 0.850000024 0.750000000
0.416667014 0.416667014 0.583333015
0.550000012 0.349999994 0.250000000
0.783333004 0.983332992 0.416667014
0.750000000 0.750000000 0.250000000
0.949999988 0.150000006 0.250000000
0.166666999 0.166666999 0.833333015
0.366667002 0.566667020 0.833333015
0.766667008 0.366667002 0.833333015
0.333332986 0.333332986 0.666666985
0.733332992 0.133332998 0.666666985
0.300000012 0.100000001 0.500000000
0.566667020 0.966666996 0.833333015
0.966666996 0.766667008 0.833333015
0.133332998 0.933332980 0.666666985
0.533333004 0.733332992 0.666666985
0.933332980 0.533333004 0.666666985
0.100000001 0.699999988 0.500000000
0.500000000 0.500000000 0.500000000
0.899999976 0.300000012 0.500000000
0.066666998 0.466666996 0.333332986
0.466666996 0.266667008 0.333332986
0.866666973 0.066666998 0.333332986
0.033333000 0.233333007 0.166666999
0.433333009 0.033333000 0.166666999
0.000000000 0.000000000 0.000000000
0.699999988 0.899999976 0.500000000
0.266667008 0.866666973 0.333332986
0.666666985 0.666666985 0.333332986
0.233333007 0.633333027 0.166666999
0.633333027 0.433333009 0.166666999
0.200000003 0.400000006 0.000000000
0.600000024 0.200000003 0.000000000
0.833333015 0.833333015 0.166666999
0.400000006 0.800000012 0.000000000
0.800000012 0.600000024 0.000000000
No output files have been received yet.