Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps
['C', 'N', 'Nb']
elements: ['C', 'N', 'Nb']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -47375.065700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -14772.692180
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 18818.277040
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 964.737586
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 33009.865900
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -39541.297300
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -5465.206510
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 33011.770900
Step reduced to 0.0025
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = 13515.986280
New scale = 0.9974999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 52806.026900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -12762.712600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 35253.601700
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 16139.281070
New scale = 1.0074999999999998
==============================
Iteration 5
Current scale = 1.0074999999999998
Pressure = -21488.704790
Step reduced to 0.00125
New scale = 1.0062499999999999
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0062499999999999
==============================
Iteration 1
Current scale = 1.0062499999999999
Pressure = 120042.946600
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = 49383.463850
New scale = 1.0262499999999999
==============================
Iteration 3
Current scale = 1.0262499999999999
Pressure = -9142.252730
Step reduced to 0.005
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = 17014.930020
Step reduced to 0.0025
New scale = 1.02375
==============================
Iteration 5
Current scale = 1.02375
Pressure = -396.319860
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 6623.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.7046139682534
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: 1.02375
==============================
Iteration 1
Current scale = 1.02375
Pressure = 56037.883610
New scale = 1.03375
==============================
Iteration 2
Current scale = 1.03375
Pressure = 14493.417460
New scale = 1.04375
==============================
Iteration 3
Current scale = 1.04375
Pressure = -23901.171980
Step reduced to 0.005
New scale = 1.03875
==============================
Iteration 4
Current scale = 1.03875
Pressure = -12231.094580
New scale = 1.0337500000000002
==============================
Iteration 5
Current scale = 1.0337500000000002
Pressure = 20679.404620
Step reduced to 0.0025
New scale = 1.0362500000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 9732.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9753.5966300075870
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: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = 53217.206600
New scale = 1.0462500000000001
==============================
Iteration 2
Current scale = 1.0462500000000001
Pressure = 15050.815090
New scale = 1.0562500000000001
==============================
Iteration 3
Current scale = 1.0562500000000001
Pressure = -5880.150600
Step reduced to 0.005
New scale = 1.0512500000000002
==============================
Iteration 4
Current scale = 1.0512500000000002
Pressure = 1547.153290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 14272.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14290.264806314981
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -631.373681
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 13800.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13746.896107503682
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -15623.615417
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -3706.371325
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -2644.147900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 579.413500
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 6290.807260
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = -2903.704210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -21384.595430
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -2434.406700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 8212.551903
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -26570.588940
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -4235.663430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2978.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2998.1966506384852
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 4 4
=== 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: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = 9045.366754
New scale = 1.0462500000000001
==============================
Iteration 2
Current scale = 1.0462500000000001
Pressure = -32616.981020
Step reduced to 0.005
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = 9235.556090
Step reduced to 0.0025
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = -15661.543140
Step reduced to 0.00125
New scale = 1.0425000000000002
==============================
Iteration 5
Current scale = 1.0425000000000002
Pressure = -24335.746954
New scale = 1.0412500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -3896.988850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -1022.728316
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
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 3298.26 K
Uncertainty = 164.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.0025653254875 163.59638641007760
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 3298.0025653254875 163.59638641007760
possibilities:
current fit
0 3298.0025653254875 163.59638641007760
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 7922.176280
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -23524.969650
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -5738.572360
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 12647.801337
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = -1697.365120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 5515.054440
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -13618.608190
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -16054.879280
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = 5225.220590
Step reduced to 0.0025
New scale = 1.0512500000000007
==============================
Iteration 5
Current scale = 1.0512500000000007
Pressure = -936.403240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 7354.212990
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = -21528.220036
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = -7828.771329
New scale = 1.051250000000001
==============================
Iteration 4
Current scale = 1.051250000000001
Pressure = -934.668920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.051250000000001
==============================
Iteration 1
Current scale = 1.051250000000001
Pressure = -1570.430680
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -762.524490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 12145.492289
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -17914.210990
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -10591.580489
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 2182.246390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 14795.147920
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -21536.103310
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -30251.918250
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = -12619.467026
New scale = 1.041250000000001
==============================
Iteration 5
Current scale = 1.041250000000001
Pressure = 18384.227300
Step reduced to 0.0025
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 2926.550640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
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 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3259.37 K
Uncertainty = 44.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3259.5618726298326 44.934531368318908
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 7 1 8
3400 0 4 4
3600 0 4 4
current fit
1 3259.5618726298326 44.934531368318908
possibilities:
current fit
0 3259.5618726298326 44.934531368318908
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 -10.002810 0.128601 1002.732558 11.608925 -1920.715903 -0.00000015 down 7.030e-09
1500/1 -9.909408 0.192426 1500.394885 11.861568 -5287.182123 0.00000075 up 1.350e-08
2000/1 -9.847426 0.256381 1999.070265 11.755785 45897.409150 -0.00002017 down 2.280e-08
2800/1 -9.785743 0.366673 2859.044280 11.916599 45677.648740 -0.00003335 down 6.840e-08
2800/2 -9.747434 0.365038 2846.294345 12.010816 45773.682900 -0.00002579 down 7.540e-08
2800/3 -9.749311 0.372135 2901.626900 12.089357 29343.231990 -0.00003692 down 1.010e-07
2800/4 -9.686581 0.356120 2776.757840 12.213007 30935.161315 -0.00003486 down 2.020e-07
3200/1 -9.636309 0.419487 3270.849255 12.622824 -18681.157260 -0.00004368 down 2.380e-07
3200/2 -9.629314 0.423739 3303.999260 12.739574 -33642.301490 -0.00004448 down 3.790e-07
3200/3 -9.417034 0.415768 3241.849575 13.373024 -18239.087015 -0.00001657 down 6.450e-06
3200/4 -9.465866 0.414956 3235.517275 13.429347 -63192.885250 -0.00002583 down 5.120e-07
3200/5 -9.534301 0.411324 3207.194970 12.965808 -16193.795240 -0.00002324 down 6.290e-07
3200/6 -9.722427 0.423452 3301.759095 12.166832 30246.493080 -0.00003627 down 1.660e-08
3200/7 -9.540707 0.415524 3239.944560 13.123115 -56732.520250 -0.00002864 down 2.630e-07
3200/8 -9.461944 0.415483 3239.629835 13.121231 -5557.988910 -0.00001977 down 4.000e-07
3400/1 -9.091682 0.433106 3377.034240 14.317771 1982.578190 0.00002056 up 5.910e-05
3400/2 -9.109018 0.440333 3433.386935 14.193684 7794.586335 0.00001923 up 4.180e-05
3400/3 -9.153232 0.431628 3365.511995 13.928320 14586.411201 0.00001930 up 2.990e-05
3400/4 -9.243656 0.437074 3407.979065 13.907764 -663.860205 0.00000019 up 9.860e-06
3600/1 -9.060029 0.451249 3518.499730 14.184492 24314.768920 0.00003035 up 6.030e-05
3600/2 -9.032968 0.452604 3529.066340 14.502715 15473.902432 0.00001576 up 4.650e-05
3600/3 -9.031814 0.453850 3538.781070 14.597743 9267.431437 0.00001292 up 1.150e-04
3600/4 -9.034695 0.450533 3512.916550 14.559602 12429.235060 0.00001404 up 5.520e-05
500/1 -10.065518 0.062977 491.046934 11.430492 3778.099015 0.00000047 up 9.380e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
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 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3259.30 K
Uncertainty = 45.21 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/cost_table.out
Collected 97 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 97
Total wall time = 13:57:22
Total seconds = 50242
Total GPU hours = 13.96
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3259.2966173247523
STD_LMP = 45.21125643221584
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.60409353
PBE_energy_eV_per_atom = -9.78361638
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.20249187
PBE_energy_eV_per_atom = -9.38556273
DH_LMP_raw_PBE = 0.40160165 eV/atom
DH_LMP_PBE = 0.36357517 eV/atom
DH_PBE = 0.36002716 eV/atom
Cp_solid_PBE = 1.58443684e-04 eV/atom/K
Cp_liquid_PBE = 1.17360303e-03 eV/atom/K
Cp_avg_PBE = 2.37665526e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.39805365 eV/atom
MT_PBE = 3227.49025821 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Nb 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.