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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
5.6215036200000004 5.6215036200000004 -8.1328438399999996
5.6215036200000004 5.6215036200000004 8.1328438399999996
8.4322554300000014 -8.4322554300000014 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.373 11.373 11.925 90.000 90.000 91.303
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002
4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002
-6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000
In SUPER-cell, number of atoms: 48 48 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
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 = 3239.815524
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 = 20618.811400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10812.159530
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4283.464100
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 23723.561400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5863.310506
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 8454.724550
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 1280.349474
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 21831.592000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -5152.089130
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 7650.890900
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 1282.095483
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/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 = 6624.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.9163039707764
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 27331.628960
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 1855.344260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/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 = 10799.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10825.435167165338
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 18122.311760
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -4579.745625
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10419.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10421.996749292488
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -7364.684220
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 4298.484620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -733.753195
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -5247.407845
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 7334.397874
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 991.516279
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6623.287210
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -12948.821250
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -3081.376574
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3442.970474
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -10771.260410
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -428.797420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2813.85 K
Uncertainty = 8790.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2813.8450560544002 8790.1722300936362
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 26224.235400
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 6322.464660
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -11975.282150
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -4826.090630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2786.58 K
Uncertainty = 11041.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2786.5808786635998 11024.030489202742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 6155.017290
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -8566.039311
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -565.939010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -9754.716538
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -1186.301280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 2564.949602
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2808.23 K
Uncertainty = 139.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2809.4998210096510 140.28521664462693
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
current fit
1 2809.4998210096510 140.28521664462693
possibilities:
current fit
0 2809.4998210096510 140.28521664462693
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -14700.215201
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -6142.270240
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 3880.149226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 7287.099520
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -12348.629905
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = -2896.674810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = -2861.823146
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = -1984.302900
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4770.758300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 829.658823
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 161.607192
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4191.818603
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 5 | 3 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2813.65 K
Uncertainty = 50.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2813.7630549601872 50.801216539192190
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 5 3 8
3000 0 4 4
3200 0 4 4
current fit
1 2813.7630549601872 50.801216539192190
possibilities:
current fit
0 2813.7630549601872 50.801216539192190
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 -6.095664 0.129716 1008.783824 16.738872 3017.247045 -0.00000087 down 1.670e-08 P4/mmm (123)
1500/1 -6.016360 0.194526 1512.800805 17.157824 -1114.271933 0.00000017 up 1.940e-07
2000/1 -5.924808 0.258638 2011.384500 17.591689 -2788.642612 0.00000053 up 2.160e-08
2400/1 -5.846470 0.309372 2405.938745 17.889050 646.338506 0.00000149 up 2.210e-07 P1 (1)
2400/2 -5.841860 0.312690 2431.740220 18.032403 -5011.280830 0.00000119 up 1.170e-08 P1 (1)
2400/3 -5.840771 0.307210 2389.125085 18.024254 -4672.800398 0.00000491 up 1.610e-07 P1 (1)
2400/4 -5.836957 0.313052 2434.555070 18.088421 -7721.141430 0.00000435 up 9.660e-08 P1 (1)
2800/1 -5.585160 0.343775 2673.482735 18.646395 21130.082395 0.00004068 up 4.330e-05 P1 (1)
2800/2 -5.725015 0.357684 2781.654445 18.487143 -733.838815 0.00000575 up 4.730e-08 P1 (1)
2800/3 -5.741760 0.354938 2760.296015 18.448278 -2403.937037 0.00000206 up 3.540e-07 P1 (1)
2800/4 -5.537030 0.359290 2794.142920 18.944217 16969.602940 0.00004301 up 8.640e-05 P1 (1)
2800/5 -5.721842 0.355065 2761.284205 18.563662 -3422.968562 0.00000815 up 7.010e-07 P1 (1)
2800/6 -5.618679 0.350525 2725.973890 18.638241 14027.145180 0.00002931 up 3.020e-05 P1 (1)
2800/7 -5.733779 0.357582 2780.859845 18.563043 -5566.864091 0.00000664 up 1.380e-07 P1 (1)
2800/8 -5.712367 0.358719 2789.703835 18.631623 -4339.695742 0.00001068 up 4.230e-07 P1 (1)
3000/1 -5.446892 0.379961 2954.895735 19.919375 256.207248 0.00001822 up 9.110e-05 P1 (1)
3000/2 -5.443515 0.382269 2972.844810 20.102664 -4401.344557 0.00001270 up 1.410e-04 P1 (1)
3000/3 -5.458301 0.385650 2999.139655 19.960362 -1151.342934 0.00001105 up 1.180e-04 P1 (1)
3000/4 -5.448800 0.384744 2992.096070 20.080794 -4853.692774 0.00001114 up 1.480e-04 P1 (1)
3200/1 -5.401247 0.405226 3151.375435 20.299703 487.520861 0.00001880 up 1.560e-04 P1 (1)
3200/2 -5.404283 0.405531 3153.753695 20.321516 -1307.958851 0.00001092 up 1.920e-04 P1 (1)
3200/3 -5.406921 0.412397 3207.147420 20.319161 -2258.869118 0.00001401 up 1.580e-04 P1 (1)
3200/4 -5.399679 0.402374 3129.197045 20.346321 -3081.485529 0.00001280 up 1.660e-04 P1 (1)
500/1 -6.164272 0.064650 502.771081 16.485696 -1496.110691 -0.00000004 down 7.410e-09 P4/mmm (123)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 5 | 3 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2813.72 K
Uncertainty = 50.61 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 74
Total wall time = 16:29:41
Total seconds = 59381
Total GPU hours = 16.49
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2813.721174204004
STD_LMP = 50.61456345852823
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.72494177
PBE_energy_eV_per_atom = -5.77070436
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.54239410
PBE_energy_eV_per_atom = -5.58505492
DH_LMP_raw_PBE = 0.18254767 eV/atom
DH_LMP_PBE = 0.18254767 eV/atom
DH_PBE = 0.18564944 eV/atom
Cp_solid_PBE = 1.88275184e-04 eV/atom/K
Cp_liquid_PBE = 3.78697483e-04 eV/atom/K
Cp_avg_PBE = 2.82412775e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.18564944 eV/atom
MT_PBE = 2861.53059860 K
Ti1 Al1 1.0 2.8107518100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8107518100000002 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.0664219199999998 Ti Al 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Ti 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Al
No output files have been received yet.