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:
5.4719106000000002 7.7384478599999991 6.3184161599999999
2.7359553000000001 -7.7384478599999991 7.8980202000000004
10.031836100000000 -2.5794826199999998 -4.7388121200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.391 11.391 11.391 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002
6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002
4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -21730.375600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20881.005150
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1036.676651
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 35122.377600
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -50159.088300
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -10755.228860
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 35122.377600
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 11641.739328
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 29385.451900
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -50965.693000
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -10189.009659
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 29780.083600
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 9547.941664
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 106049.787300
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 35266.389900
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -23940.221470
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 6203.004260
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -9178.230010
Step reduced to 0.00125
New scale = 1.0237500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 6629.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6606.2216134712016
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 72086.121940
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 15068.912200
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = -28958.800890
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = -6375.930200
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 8156.772302
Step reduced to 0.0025
New scale = 1.0362500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 9757.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9748.0364961688574
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: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 36461.905710
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 3440.289596
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 14297.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14285.271143913023
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -34369.445377
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 2716.998440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 13765.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13755.322138953481
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: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 11403.612200
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -27222.424530
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -10548.347550
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = -870.761500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -207.135550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 8003.256260
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = -38780.956560
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = -2998.150631
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -616.618070
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
3200 | 3 | 1 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3216.28 K
Uncertainty = 13317.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3216.2839030000000 13309.789642719650
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 1 1
=== 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: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -5769.093595
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 19159.827893
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 17376.169368
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = 8737.729302
New scale = 1.0387500000000003
==============================
Iteration 5
Current scale = 1.0387500000000003
Pressure = -3740.287310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = -10389.980920
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = 16642.475190
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = 4097.696460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 6651.360175
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -37294.876170
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = -6116.154353
New scale = 1.0362500000000006
==============================
Iteration 4
Current scale = 1.0362500000000006
Pressure = -3098.963590
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 1100 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 9844.742180
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -24195.875070
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -10424.940060
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = -1178.782600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 3944.789200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 11649.476440
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -26862.412996
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -9393.428590
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = 4853.607820
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/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 3298.15 K
Uncertainty = 165.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3299.2566176067680 166.39918661580265
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 3299.2566176067680 166.39918661580265
possibilities:
current fit
0 3299.2566176067680 166.39918661580265
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: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = -9185.339810
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = 19920.929540
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = 14709.304220
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = -9965.495410
Step reduced to 0.00125
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = -8532.006366
New scale = 1.0437500000000008
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 3298.39 K
Uncertainty = 166.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.1702661575300 164.92152181390014
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 3298.1702661575300 164.92152181390014
possibilities:
current fit
0 3298.1702661575300 164.92152181390014
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: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 2864.696800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = -11043.120530
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = 14643.616861
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = 11836.685580
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = -12537.781880
Step reduced to 0.00125
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 1231.617180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 3204.054700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -1377.385820
Converged!
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: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = -9391.136984
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = 10259.415130
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = -2921.808380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 4701.631129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = -8917.713690
Step reduced to 0.005
New scale = 1.038750000000001
==============================
Iteration 2
Current scale = 1.038750000000001
Pressure = 15617.980400
Step reduced to 0.0025
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -147.757390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 11805.432400
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = -29659.390350
Step reduced to 0.005
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = -12387.975180
New scale = 1.0412500000000011
==============================
Iteration 4
Current scale = 1.0412500000000011
Pressure = 10157.131570
Step reduced to 0.0025
New scale = 1.043750000000001
==============================
Iteration 5
Current scale = 1.043750000000001
Pressure = -4897.545610
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 | 5 | 2 | 7
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3230.78 K
Uncertainty = 48.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3230.9532691100394 48.639207990806142
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 5 2 7
3400 0 4 4
3600 0 4 4
current fit
1 3230.9532691100394 48.639207990806142
possibilities:
current fit
0 3230.9532691100394 48.639207990806142
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 -10.976591 0.129469 1005.423903 11.456824 243.403577 -0.00000007 down 5.770e-09
1500/1 -10.905519 0.192145 1492.153460 11.604316 479.004355 -0.00000160 down 7.090e-09
2000/1 -10.794039 0.259063 2011.821190 11.729373 29391.711750 -0.00001779 down 2.650e-08
2800/1 -10.598222 0.365453 2838.019560 12.309526 -8511.623786 -0.00003879 down 1.580e-08
2800/2 -10.575176 0.366258 2844.265070 12.369043 -14818.385649 -0.00003237 down 1.500e-07
2800/3 -10.653081 0.365670 2839.700105 12.159215 -3163.684535 -0.00004572 down 1.600e-07
2800/4 -10.660319 0.369623 2870.397415 12.122053 5338.452113 -0.00004364 down 5.360e-08
3200/1 -10.385686 0.415533 3226.928675 12.886265 -30353.790100 -0.00002393 down 4.150e-07
3200/2 -10.342232 0.417292 3240.583580 12.927449 -14549.653504 -0.00001540 down 5.410e-06
3200/3 -10.477506 0.420180 3263.012610 12.664868 -26907.311160 -0.00003243 down 1.420e-06
3200/4 -10.510245 0.416843 3237.101865 12.627811 -36711.617550 -0.00004725 down 1.180e-07
3200/5 -10.330712 0.414433 3218.386615 12.811070 3524.538316 -0.00000895 down 7.610e-06
3200/6 -10.473658 0.424767 3298.637010 12.725294 -34201.690500 -0.00003330 down 1.660e-06
3200/7 -10.483797 0.419430 3257.186200 12.669946 -28752.693455 -0.00003349 down 2.420e-07
3400/1 -10.268792 0.436446 3389.328185 13.057077 -4787.696174 -0.00000787 down 9.900e-06
3400/2 -10.239915 0.443305 3442.597095 13.159664 -14957.776985 -0.00000657 down 7.570e-06
3400/3 -10.107737 0.439856 3415.809010 13.330860 4289.448407 0.00001475 up 2.040e-05
3400/4 -10.279553 0.439663 3414.314720 13.069460 -14930.501553 -0.00001476 down 6.020e-06
3600/1 -10.020103 0.453943 3525.207835 13.566951 5254.216699 0.00002553 up 2.200e-05
3600/2 -10.011725 0.455792 3539.569900 13.539441 10509.006465 0.00002492 up 4.620e-05
3600/3 -9.977728 0.457729 3554.610050 13.600629 12041.452032 0.00002928 up 2.420e-05
3600/4 -10.029174 0.467806 3632.863620 13.682404 -10201.395560 0.00001243 up 2.630e-05
500/1 -11.041342 0.064218 498.701544 11.317804 62.763113 -0.00000007 down 2.890e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 | 5 | 2 | 7
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3230.75 K
Uncertainty = 48.69 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/cost_table.out
Collected 94 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 94
Total wall time = 77:28:52
Total seconds = 278932
Total GPU hours = 77.48
====================================
=== PBE correction ===
N rows with PBE energy = 11
MT_LMP = 3230.753754091252
STD_LMP = 48.689615060133086
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.50894091
PBE_energy_eV_per_atom = -10.49601878
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.27425530
PBE_energy_eV_per_atom = -10.24017498
DH_LMP_raw_PBE = 0.23468561 eV/atom
DH_LMP_PBE = 0.19573228 eV/atom
DH_PBE = 0.21689047 eV/atom
Cp_solid_PBE = 1.94766627e-04 eV/atom/K
Cp_liquid_PBE = 8.48689867e-04 eV/atom/K
Cp_avg_PBE = 2.92149941e-04 eV/atom/K
DeltaT_PBE = 133.33 K
DH_raw_PBE = 0.25584380 eV/atom
MT_PBE = 3579.99053385 K
Ta1 C1 1.0 2.7359553000000001 -0.0000000000000000 1.5796040400000000 0.9119851000000000 2.5794826199999998 1.5796040400000000 0.0000000000000000 0.0000000000000000 3.1592080800000000 Ta C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.