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:
-3.6526781399999999 -2.1088745100000001 10.331335500000000
3.6526781399999999 -10.544372550000000 2.0400000000364571E-006
9.7404750399999998 4.2177490200000003 4.3047203200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.159 11.159 11.454 93.990 90.000 85.904
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-3.1982666685873309E-002 3.7099906329603714E-002 7.6758432481072614E-002
-1.1079105668151889E-002 -8.1985531755078153E-002 2.6589909782597350E-002
8.3223816417581462E-002 -3.6184268007644132E-003 3.2565841206879706E-002
In SUPER-cell, number of atoms: 107 total: 107
POSCAR_STRCT atoms = 107
Accepted radius = 11 with 107 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps
['V']
elements: ['V']
counts: [107]
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 = -2980.228274
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 = 44187.045100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3857.683051
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 40224.290000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 297.434343
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 28237.111760
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -5415.784050
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 11545.620230
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = 3766.454649
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 6633.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.9549480106489
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 = 40108.845110
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 9461.539220
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -19603.479750
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -6298.816517
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 9461.300650
Step reduced to 0.0025
New scale = 1.0400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 10811.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.760953321220
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 = 20865.457120
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -9367.607218
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 6446.557290
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -2748.769041
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 10836.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10851.692479331314
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 = 11357.281180
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -22489.832300
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -6665.756430
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 11357.111890
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = 3232.360748
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -5864.166383
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 10983.525720
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 3997.973500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 1496.058540
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -7578.826246
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 9499.560872
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 1491.682839
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 2074.146390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2208.388810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 571.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 581.24367513956054
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6851.973126
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 11104.426977
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 2616.825234
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -6779.685427
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 8878.225520
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 2166.100884
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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
1750 | 1 | 0 | 1
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1958.99 K
Uncertainty = 150.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1959.3922234923298 150.66866776069187
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4159.963486
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6745.381940
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -21274.079540
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -9241.265148
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 6745.695210
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -616.511523
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps
['V']
elements: ['V']
counts: [107]
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/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1994.39 K
Uncertainty = 98.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1994.2654548137764 99.359420337521286
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 0 1 1
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -607.530900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3330.800328
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6576.278810
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 10436.314293
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 2315.330690
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
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -626.272919
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 = -3795.813454
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 = -6835.722290
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 7978.623200
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 1265.436502
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2005.83 K
Uncertainty = 40.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2005.6766724184515 40.100653019692608
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2005.6766724184515 40.100653019692608
possibilities:
current fit
0 2005.6766724184515 40.100653019692608
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 -8.979560 0.129386 1005.673478 13.736364 -4974.274889 0.00000033 up 1.180e-07
1500/1 -8.895269 0.192546 1496.594325 13.909930 10335.792530 -0.00000182 down 3.770e-08
1750/1 -8.844486 0.226565 1761.015650 14.045874 14081.798285 -0.00000605 down 1.680e-07
1875/1 -8.819564 0.248372 1930.511065 14.248266 4219.766213 -0.00001398 down 2.780e-08
1875/2 -8.777796 0.240858 1872.103445 14.446337 -4426.147940 -0.00001666 down 2.310e-06
1875/3 -8.809533 0.243796 1894.943315 14.277752 2868.793598 -0.00001109 down 1.050e-07
1875/4 -8.801636 0.241551 1877.491375 14.338920 -164.693166 -0.00000869 down 5.200e-07
2000/1 -8.776669 0.260235 2022.716280 14.435416 -760.542774 -0.00001130 down 4.330e-09
2000/2 -8.595593 0.256270 1991.902135 14.997618 -6238.306381 0.00000336 up 4.710e-05
2000/3 -8.780579 0.255642 1987.019680 14.355993 5432.174525 -0.00000753 down 4.370e-07
2000/4 -8.594555 0.258404 2008.482330 15.061358 -9320.299985 0.00000397 up 3.980e-05
2200/1 -8.555812 0.284094 2208.165270 15.239895 -13083.710405 0.00000277 up 6.350e-05
2200/2 -8.553559 0.281634 2189.045870 15.164468 -7257.179191 0.00000458 up 5.910e-05
2200/3 -8.558299 0.282880 2198.728505 15.167520 -7196.247560 0.00000322 up 6.400e-05
2200/4 -8.552825 0.284274 2209.561520 15.226160 -11372.110940 0.00000370 up 6.900e-05
2400/1 -8.520091 0.308217 2395.666135 15.333265 -8917.125695 0.00000332 up 8.090e-05
2400/2 -8.508406 0.310164 2410.795940 15.392832 -12992.836050 0.00000441 up 9.900e-05
2400/3 -8.516057 0.307919 2393.349225 15.397522 -13347.148735 0.00000370 up 4.870e-05
2400/4 -8.515946 0.308375 2396.892815 15.374108 -11463.342930 0.00000553 up 7.790e-05
2800/1 -8.450148 0.360515 2802.156815 15.631609 -9276.645835 0.00000212 up 9.870e-05
500/1 -9.054346 0.065879 512.058645 13.423607 1375.638506 -0.00000057 down 1.150e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
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 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2005.68 K
Uncertainty = 39.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 70
Total wall time = 46:12:39
Total seconds = 166359
Total GPU hours = 46.21
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2005.6784026974199
STD_LMP = 39.83307876257708
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.80282936
PBE_energy_eV_per_atom = -8.72212668
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.56869182
PBE_energy_eV_per_atom = -8.47786257
DH_LMP_raw_PBE = 0.23413754 eV/atom
DH_LMP_PBE = 0.19260683 eV/atom
DH_PBE = 0.20273340 eV/atom
Cp_solid_PBE = 1.77815623e-04 eV/atom/K
Cp_liquid_PBE = 2.05544810e-04 eV/atom/K
Cp_avg_PBE = 1.91680216e-04 eV/atom/K
DeltaT_PBE = 216.67 K
DH_raw_PBE = 0.24426411 eV/atom
MT_PBE = 2111.12977035 K
V1 1.0 2.4351187599999999 0.0000000000000000 -0.8609448800000000 -1.2175593800000000 2.1088745100000001 -0.8609448800000000 -0.0000000000000000 -0.0000000000000000 2.5828336200000002 V 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 V
No output files have been received yet.