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:
9.3485938799999992 8.7388600000002370E-003 6.6211744599999998
-4.6682984000000003 8.1004811399999994 6.6201373800000001
-4.6722684399999999 -8.0926356399999992 6.6076205200000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.456 11.456 11.445 90.000 90.000 89.886
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
7.1306204378938559E-002 -3.5713598316661731E-002 -3.5671221034789494E-002
-5.6402627766928216E-005 6.1724475685063021E-002 -6.1784882450413407E-002
5.0351753914016861E-002 5.0343413712789706E-002 5.0446592234304456E-002
In SUPER-cell, number of atoms: 128 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [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 = -4202.332735
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 = 30827.250300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -5355.186618
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 12748.756420
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 3559.131493
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 32810.824900
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 2778.979877
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 26534.518090
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -986.647386
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/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 = 6622.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.5448525172578
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 33586.757500
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 7025.437680
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -13857.574800
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -3610.212200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10816.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10823.542404488810
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 18114.950300
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -5109.524690
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 4682.414800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/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
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10884.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10868.579122600700
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -986.636267
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -2378.902721
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -2641.319160
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 6051.304680
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -13846.307510
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -7389.298058
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 4840.122560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3760.241247
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -553.750460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/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
2000 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1761.63 K
Uncertainty = 296.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1762.3542890440181 296.77312030519323
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 3 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -7891.355950
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 5156.315060
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -300.865713
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2811.350563
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 9
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 | 1 | 3 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1873.01 K
Uncertainty = 169.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1874.0968730407390 169.25530842762257
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 1 3 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -3268.150170
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 511.212686
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -218.956600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -6258.826350
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 9286.207800
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -427.169178
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 12
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 | 1 | 0 | 1
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1939.16 K
Uncertainty = 84.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1939.0793774898434 83.847348912476875
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 1 3 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -5023.186520
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 10670.518990
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 3685.190300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3253.787994
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3913.646190
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 13
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 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1921.62 K
Uncertainty = 70.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1921.3754805823637 70.905592646950709
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 1 3 4
2200 0 4 4
2400 0 4 4
2800 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
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1557.859620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5927.315499
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 6941.789940
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -1017.664540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -1269.077036
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1938.88 K
Uncertainty = 49.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1939.0121389620904 49.914121971294215
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 1939.0121389620904 49.914121971294215
possibilities:
current fit
1 1938.8472427894831 49.810936621210196
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 -8.310190 0.127285 988.580390 11.943680 -3023.838560 0.00000040 up 1.770e-08
1500/1 -8.229928 0.195532 1518.630955 12.026306 13480.678685 -0.00000365 down 1.540e-08
1750/1 -8.170905 0.226881 1762.108120 12.166650 14277.922955 -0.00000611 down 2.240e-08
1750/2 -8.162396 0.224076 1740.323340 12.256644 7140.526345 -0.00000950 down 2.530e-09
1750/3 -8.168121 0.227813 1769.348655 12.221996 9195.378735 -0.00000652 down 5.930e-08
1750/4 -8.173304 0.229162 1779.827470 12.208599 9441.753000 -0.00000600 down 5.650e-08
1875/1 -8.082119 0.243565 1891.689990 12.692519 -11908.306395 -0.00001949 down 2.070e-06
1875/2 -8.135999 0.248073 1926.700910 12.352195 5542.964885 -0.00000663 down 6.470e-08
1875/3 -8.046507 0.237123 1841.657095 12.564922 4426.858649 0.00000206 up 2.890e-06
1875/4 -7.932696 0.241848 1878.357340 12.994165 -4225.234602 0.00000425 up 3.340e-05
2000/1 -8.092643 0.260460 2022.904640 12.568620 -2365.198542 -0.00001055 down 1.770e-07
2000/2 -7.898863 0.253941 1972.278715 13.131863 -5086.211333 0.00000279 up 2.780e-05
2000/3 -7.906701 0.257900 2003.024505 13.036000 1959.822412 0.00000722 up 3.400e-05
2000/4 -7.903512 0.256729 1993.930575 13.097622 -2661.827064 0.00000455 up 3.230e-05
2200/1 -7.857130 0.284878 2212.554945 13.291826 -2801.360976 0.00000315 up 4.700e-05
2200/2 -7.856389 0.279109 2167.747245 13.278527 -1362.867573 0.00000429 up 5.470e-05
2200/3 -7.865351 0.282113 2191.081515 13.301413 -5161.545817 0.00000226 up 5.380e-05
2200/4 -7.849809 0.280686 2179.996625 13.351123 -4672.178835 0.00000480 up 4.450e-05
2400/1 -7.821864 0.311627 2420.305630 13.527223 -6434.131769 0.00000295 up 7.860e-05
2400/2 -7.814147 0.310739 2413.407505 13.533504 -7001.278994 0.00000513 up 6.980e-05
2400/3 -7.825503 0.309763 2405.830980 13.522894 -7297.486785 0.00000400 up 7.070e-05
2400/4 -7.815183 0.305625 2373.690865 13.535390 -6192.953425 0.00000684 up 8.420e-05
2800/1 -7.751826 0.361179 2805.160110 13.830867 -4301.397474 0.00000352 up 9.230e-05
500/1 -8.387459 0.064858 503.728583 11.724851 1556.320571 -0.00000047 down 6.590e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1938.97 K
Uncertainty = 49.73 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 69
Total wall time = 24:18:41
Total seconds = 87521
Total GPU hours = 24.31
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1938.9731949779805
STD_LMP = 49.726345099247744
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.13294717
PBE_energy_eV_per_atom = -7.75479180
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.90433447
PBE_energy_eV_per_atom = -7.57835860
DH_LMP_raw_PBE = 0.22861270 eV/atom
DH_LMP_PBE = 0.20087120 eV/atom
DH_PBE = 0.14869170 eV/atom
Cp_solid_PBE = 2.04521794e-04 eV/atom/K
Cp_liquid_PBE = 1.90023925e-04 eV/atom/K
Cp_avg_PBE = 1.97272860e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.17643320 eV/atom
MT_PBE = 1435.29399952 K
Fe2 1.0 2.3361450900000000 0.0001116700000000 -0.8258229300000001 -1.1680779800000001 2.0230472399999999 -0.8260822000000000 1.1700738700000000 2.0273050000000001 3.3103279600000000 Fe 2 direct 0.5000000200000000 0.5000000800000000 0.4999999900000000 Fe 0.9999999800000000 0.9999999200000000 0.0000000100000000 Fe
No output files have been received yet.