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 -10.033910000000001
-7.8214699999999997 8.1283110000000001 0.0000000000000000
7.8214700000000006 8.1283110000000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.034 11.280 11.280 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002
0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002
-9.9662046002007190E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 2913.186960
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 21939.444200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28709.441600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4189.571470
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22772.418800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -24688.044580
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -668.230238
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 58594.828700
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 32849.280170
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 3790.085140
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 = 6622.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.8380702631348
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 38042.504460
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 18033.659990
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -5738.212460
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -1216.056560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 = 9731.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9758.6368397879596
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 38010.787400
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 7733.475270
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = 5579.813691
New scale = 1.0750000000000004
==============================
Iteration 4
Current scale = 1.0750000000000004
Pressure = -14085.694310
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = -6664.959500
New scale = 1.0650000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14270.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.786841800043
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
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: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -12360.239080
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -18994.255030
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 1130.673290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13794.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13783.165940295738
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 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
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 3003.002470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -3908.846330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 3418.793630
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -5467.706960
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = 5297.054730
Step reduced to 0.0025
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = 6762.450620
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = -3862.072900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 850.074140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 12590.433600
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -5771.580670
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = 2420.347530
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3234.16 K
Uncertainty = 13070.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3234.1598175999998 13119.819009926379
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5395.302140
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -9592.786796
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -304.599920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -3775.548790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -4839.169445
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 1444.587460
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3297.87 K
Uncertainty = 164.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.1901351912556 165.20635406935295
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3298.1901351912556 165.20635406935295
possibilities:
current fit
0 3298.1901351912556 165.20635406935295
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 774.728426
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 16677.998700
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -9247.420040
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -1454.832440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 6962.256910
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = -8734.518128
Step reduced to 0.005
New scale = 1.065000000000001
==============================
Iteration 3
Current scale = 1.065000000000001
Pressure = -5423.061677
New scale = 1.0600000000000012
==============================
Iteration 4
Current scale = 1.0600000000000012
Pressure = 1757.768710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0600000000000012
==============================
Iteration 1
Current scale = 1.0600000000000012
Pressure = 9153.172970
New scale = 1.0700000000000012
==============================
Iteration 2
Current scale = 1.0700000000000012
Pressure = -19965.819813
Step reduced to 0.005
New scale = 1.0650000000000013
==============================
Iteration 3
Current scale = 1.0650000000000013
Pressure = 6664.225790
Step reduced to 0.0025
New scale = 1.0675000000000012
==============================
Iteration 4
Current scale = 1.0675000000000012
Pressure = 6290.516620
New scale = 1.0700000000000012
==============================
Iteration 5
Current scale = 1.0700000000000012
Pressure = -5198.654110
Step reduced to 0.00125
New scale = 1.0687500000000012
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 4410.360370
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.79 K
Uncertainty = 263.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.6503293095993 265.31816526961683
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3400 2 2 4
3600 0 4 4
current fit
1 3399.6503293095993 265.31816526961683
possibilities:
current fit
1 3397.4568547872418 262.74959531065622
possibilities:
500.00000000000000 2 0 2
1 3398.7047248350336 262.53859279224389
1000.0000000000000 2 0 2
1 3398.5916417891831 262.86503750212955
1000.0000000000000 2 0 2
1 3398.9134692792804 263.40521356240077
1500.0000000000000 2 0 2
1 3392.3734968718195 246.46930356647545
1500.0000000000000 2 0 2
1 3394.9005311609499 251.15705144898234
2000.0000000000000 2 0 2
1 3386.8375704575574 224.43931776275645
2000.0000000000000 2 0 2
1 3385.7983879640042 223.78657071361772
2800.0000000000000 8 0 8
1 3363.4282418738067 124.43639000677369
2800.0000000000000 7 1 8
1 3260.9922288198795 9862.7285259660493
3200.0000000000000 6 2 8
1 3418.1522828348147 266.76958649498602
3200.0000000000000 6 2 8
1 3416.8865654743736 264.71215295489361
3400.0000000000000 4 4 8
1 3414.9156395491414 249.52691847134528
3400.0000000000000 3 5 8
1 3316.8580854763673 116.74893562850518
3600.0000000000000 0 8 8
1 3314.2685506219809 88.004205363796189
750.00000000000000 4 0 4
1 3399.5537740572058 264.73737105672438
1250.0000000000000 4 0 4
1 3390.4364145848181 239.28676315952865
1750.0000000000000 4 0 4
1 3376.8245905930362 197.61084949532304
2400.0000000000000 4 0 4
1 3364.6076598963500 152.29641212224698
3000.0000000000000 3 1 4
1 3297.4660123561312 2084.2858807548719
3300.0000000000000 2 2 4
1 3376.2911116542541 226.48688055643103
3500.0000000000000 1 3 4
1 3340.1626728198999 124.59268935438500
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -4328.573580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 1004.456030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -8329.558150
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -3481.000716
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = -1330.189128
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3314.07 K
Uncertainty = 88.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3314.0018131146503 88.152441297829512
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3400 2 2 4
3600 0 8 8
current fit
1 3314.0018131146503 88.152441297829512
possibilities:
current fit
1 3314.3045762633215 87.908753942169483
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -7.306778 0.128721 999.997147 10.912528 -4815.396415 0.00000006 up 1.510e-09
1500/1 -7.236106 0.193412 1502.563060 10.996380 2468.310344 -0.00000028 down 1.700e-08
2000/1 -7.126631 0.258085 2004.984500 10.921813 42888.503000 -0.00000607 down 3.780e-08
2800/1 -6.904732 0.361630 2809.393630 11.701166 -2210.053289 -0.00001802 down 8.210e-08
2800/2 -6.943789 0.364731 2833.487785 11.401992 15468.117630 -0.00001784 down 1.330e-07
2800/3 -6.934285 0.362832 2818.733325 11.638067 -3337.883813 -0.00002894 down 7.940e-08
2800/4 -6.928409 0.363845 2826.602210 11.679366 -15109.158725 -0.00003177 down 2.220e-07
3200/1 -6.819125 0.415115 3224.905655 12.172493 -32953.881800 -0.00003912 down 1.900e-07
3200/2 -6.795262 0.413780 3214.531780 12.392040 -49788.102400 -0.00004696 down 6.690e-07
3200/3 -6.654121 0.423033 3286.419125 12.541755 -18749.009455 -0.00001968 down 1.170e-05
3200/4 -6.762876 0.413315 3210.920265 12.390379 -39729.878350 -0.00003840 down 3.190e-07
3400/1 -6.795026 0.445619 3461.886995 12.233361 -33297.764200 -0.00003477 down 2.460e-07
3400/2 -6.669909 0.446145 3465.970555 12.637221 -38863.798500 -0.00003833 down 1.310e-06
3400/3 -6.344605 0.439280 3412.640465 13.127673 10823.912518 0.00002155 up 7.950e-05
3400/4 -6.324313 0.434411 3374.809450 13.393265 4293.045961 -0.00000001 down 1.070e-04
3600/1 -6.275880 0.460939 3580.898995 13.477850 10857.687795 0.00000418 up 1.080e-04
3600/2 -6.259855 0.459646 3570.853795 13.565188 7014.660525 0.00000374 up 1.370e-04
3600/3 -6.252428 0.467255 3629.963260 13.499185 9222.068000 0.00001257 up 1.010e-04
3600/4 -6.271628 0.465919 3619.585825 13.618594 7382.052070 -0.00000230 down 1.220e-04
3600/5 -6.256554 0.459702 3571.291965 13.667250 12033.436765 0.00000474 up 8.330e-05
3600/6 -6.250380 0.463357 3599.685460 13.618499 -1342.991874 0.00000381 up 1.040e-04
3600/7 -6.250687 0.460833 3580.074895 13.588392 8036.410343 0.00000675 up 9.990e-05
3600/8 -6.267550 0.468466 3639.371430 13.391315 14766.050893 0.00000497 up 1.170e-04
500/1 -7.375653 0.064683 502.506307 10.798103 -2372.722353 -0.00000001 down 2.430e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3313.80 K
Uncertainty = 88.75 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 78
Total wall time = 66:24:57
Total seconds = 239097
Total GPU hours = 66.42
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3313.8003439371973
STD_LMP = 88.7480901599221
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.80504117
PBE_energy_eV_per_atom = -6.79204515
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.29573848
PBE_energy_eV_per_atom = -6.25168475
DH_LMP_raw_PBE = 0.50930268 eV/atom
DH_LMP_PBE = 0.43142431 eV/atom
DH_PBE = 0.46248203 eV/atom
Cp_solid_PBE = 2.09966201e-04 eV/atom/K
Cp_liquid_PBE = 1.16985286e-03 eV/atom/K
Cp_avg_PBE = 3.14949302e-04 eV/atom/K
DeltaT_PBE = 247.27 K
DH_raw_PBE = 0.54036040 eV/atom
MT_PBE = 3552.35686805 K
Al2 N2 1.0 3.1285880000000001 0.0000000000000000 0.0000000000000000 -1.5642940000000001 2.7094369999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0169550000000003 Al N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4992870000000000 Al 0.3333330000000000 0.6666670000000000 0.9992870000000000 Al 0.6666670000000000 0.3333330000000000 0.8807130000000000 N 0.3333330000000000 0.6666670000000000 0.3807130000000000 N
No output files have been received yet.