Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.3029141900000001 -2.9999999999999997E-008 -9.9371513300000007
9.3229801600000002 -4.0568263900000003 3.7264336800000000
-3.5857635800000001 -10.142066080000001 -1.2421466199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.829 10.829 10.829 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.3767634244513428E-002 7.9453200434116883E-002 -3.1781279944501584E-002
-1.4045387268775461E-003 -3.2304613373348973E-002 -8.5677394039037333E-002
-8.6010642187172665E-002 3.4404256632973515E-002 -1.3761702256298079E-002
In SUPER-cell, number of atoms: 117 total: 117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
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/projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps
['Co']
elements: ['Co']
counts: [117]
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 = 1294.800399
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 = 75808.570500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 22158.530900
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -22316.859400
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1341.731330
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 39839.267700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -2906.230328
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 33612.612570
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -5900.825730
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 13433.640270
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = 1761.075279
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7237.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7267.6831126125817
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -15113.656650
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 2844.868220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6954.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6978.4566193132878
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -321.272899
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6990.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6975.4726372565583
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 6521.538290
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -28394.323500
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -13844.825120
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 6521.585780
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = -4776.470720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 422.833990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -1498.037437
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 2319.934760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2264.791260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -4890.353520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1556.00 K
Uncertainty = 254.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1555.5928721414127 255.27136097714126
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -12882.656170
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 6558.150750
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -3497.894069
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1660.65 K
Uncertainty = 137.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1660.9525001215598 136.90231841637564
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 3691.723303
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3856.900614
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps
['Co']
elements: ['Co']
counts: [117]
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/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 2 | 0 | 2
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1704.26 K
Uncertainty = 67.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1703.9477072556090 67.844482215601502
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 2 0 2
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3856.856896
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -5835.464251
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 12658.565000
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 2350.424568
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1649.13 K
Uncertainty = 117.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1648.3453268948422 118.28556370679556
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -6064.911597
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 16512.169370
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 5892.334936
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -6064.870940
Step reduced to 0.00125
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 176.184682
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 7063.182092
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -26623.871600
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -11476.120660
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 7063.445214
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -1885.334586
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -1921.835654
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1684.46 K
Uncertainty = 49.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1684.0270784354109 49.753015634953243
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1684.0270784354109 49.753015634953243
possibilities:
current fit
1 1684.0686901206732 50.063642052550215
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 -6.960604 0.125705 976.668599 11.472243 -8374.161540 0.00000238 up 1.240e-08
1500/1 -6.891569 0.191545 1488.213975 11.523855 23645.531800 -0.00000566 down 1.850e-07
1500/2 -6.890404 0.191484 1487.743205 11.570044 16467.229075 -0.00000394 down 1.480e-07
1500/3 -6.891466 0.192955 1499.169865 11.543556 21151.500700 -0.00001331 down 3.510e-08
1500/4 -6.844573 0.193116 1500.424800 11.742584 9064.166980 -0.00000966 down 1.490e-06
1625/1 -6.864262 0.213280 1657.084425 11.712339 7606.720299 -0.00001499 down 3.490e-08
1625/2 -6.857155 0.210959 1639.051200 11.786075 150.875660 -0.00002043 down 5.740e-09
1625/3 -6.866873 0.209088 1624.515355 11.667564 13005.706610 -0.00000883 down 1.570e-08
1625/4 -6.757655 0.208270 1618.158780 12.065033 2171.727332 -0.00000248 down 1.130e-05
1750/1 -6.842585 0.222859 1731.513655 11.722867 17308.992905 -0.00000721 down 6.720e-09
1750/2 -6.669209 0.226888 1762.817435 12.467334 -11349.639895 0.00000432 up 2.860e-05
1750/3 -6.666890 0.224857 1747.036660 12.454237 -7606.830722 0.00000333 up 5.410e-05
1750/4 -6.677687 0.228908 1778.512365 12.400546 -5539.704446 0.00000293 up 3.360e-05
1875/1 -6.649749 0.242809 1886.511355 12.497642 -5505.513934 0.00000575 up 5.400e-05
1875/2 -6.639991 0.241248 1874.383795 12.564726 -9971.658895 0.00000300 up 3.320e-05
1875/3 -6.643304 0.243434 1891.373190 12.580852 -11942.328145 0.00000207 up 4.730e-05
1875/4 -6.640475 0.242137 1881.294225 12.569850 -10371.180710 0.00000248 up 3.660e-05
2000/1 -6.609791 0.257395 1999.844285 12.708441 -11889.113485 0.00000362 up 3.990e-05
500/1 -7.036055 0.064476 500.947501 11.167768 -1433.718395 -0.00000006 down 6.000e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1684.19 K
Uncertainty = 49.74 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 62
Total wall time = 50:40:54
Total seconds = 182454
Total GPU hours = 50.68
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1684.1864962625564
STD_LMP = 49.74389853256246
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.86906960
PBE_energy_eV_per_atom = -6.66765242
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.69327959
PBE_energy_eV_per_atom = -6.47939484
DH_LMP_raw_PBE = 0.17579001 eV/atom
DH_LMP_PBE = 0.14402964 eV/atom
DH_PBE = 0.15649721 eV/atom
Cp_solid_PBE = 1.50567701e-04 eV/atom/K
Cp_liquid_PBE = 4.41731311e-04 eV/atom/K
Cp_avg_PBE = 2.25851552e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.18825758 eV/atom
MT_PBE = 1829.97393654 K
Co1 1.0 2.1514571199999999 0.0000000100000000 1.2421445600000001 0.7171527200000000 2.0284132200000000 1.2421445600000001 0.0000000100000000 0.0000000100000000 2.4842880900000002 Co 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Co
No output files have been received yet.