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:
-5.1944464200000002 -7.3460536100000002 5.9980248400000011
-2.5972231800000003 7.3460536699999999 7.4975371400000004
-9.5231518000000008 2.4486845499999998 -4.4985247199999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.813 10.813 10.813 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002
-6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002
5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -4189.364020
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 = 28291.242900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39643.591000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6680.280490
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 28291.134700
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 9816.521860
New scale = 1.0050000000000001
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 = 26946.171220
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -35354.958500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -4705.881882
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 55683.421800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -8380.772866
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 30030.840680
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 13108.381930
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 2991.682730
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/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 = 6600.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.3174897914105
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 = 145184.479800
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 89108.514200
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 60882.026640
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = 26451.044190
New scale = 1.0600000000000003
==============================
Iteration 5
Current scale = 1.0600000000000003
Pressure = -20392.714240
Step reduced to 0.005
New scale = 1.0550000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9750.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9758.2226352021571
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 52056.124200
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 22008.081120
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -9392.271990
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 4
Current scale = 1.0700000000000005
Pressure = 4736.467420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14284.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14341.487420079249
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 31728.134330
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 3676.825370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13760.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13803.738211416961
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -2765.776360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 10570.810460
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = -25278.344300
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = -14640.311680
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = -192.377655
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 6841.081140
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -8689.671974
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -18845.867980
New scale = 1.0650000000000008
==============================
Iteration 4
Current scale = 1.0650000000000008
Pressure = -562.281508
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 14689.646430
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -18346.143699
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -1693.138010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -1866.012520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -4135.875990
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3695.4524800560175
STD_LMP = 149.9948886257263
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.26389421
PBE_energy_eV_per_atom = -9.33210236
N_solid_PBE = 7
SEM_lammps_solid_PBE = 2.33186410e-02 eV/atom
SEM_PBE_solid = 2.72099723e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.68979606
PBE_energy_eV_per_atom = -8.81292989
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 5.40382003e-02 eV/atom
SEM_PBE_liquid = 4.68885526e-02 eV/atom
DH_LMP_raw_PBE = 0.57409815 eV/atom
DH_LMP_PBE = 0.24071718 eV/atom
DH_PBE = 0.18579149 eV/atom
STD_DH_LMP_PBE = 5.88547883e-02 eV/atom
STD_DH_PBE = 5.42117972e-02 eV/atom
COV_DH_PBE_LMP = 3.15509954e-03 (eV/atom)^2
Cp_solid_PBE = 4.05150489e-04 eV/atom/K
Cp_liquid_PBE = 1.25204474e-03 eV/atom/K
Cp_avg_PBE = 6.07725734e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.51917247 eV/atom
MT_PBE = 2852.24198715 K
STD_PBE = 210.99865340 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3695.4524800560175
STD_LMP = 149.9948886257263
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.26389421
R2SCAN_energy_eV_per_atom = -12.47020209
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 2.33186410e-02 eV/atom
SEM_R2SCAN_solid = 2.51558082e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.68979606
R2SCAN_energy_eV_per_atom = -11.90334633
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 5.40382003e-02 eV/atom
SEM_R2SCAN_liquid = 5.44392804e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.57409815 eV/atom
DH_LMP_R2SCAN = 0.24071718 eV/atom
DH_R2SCAN = 0.23347478 eV/atom
STD_DH_LMP_R2SCAN = 5.88547883e-02 eV/atom
STD_DH_R2SCAN = 5.99704088e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.52477033e-03 (eV/atom)^2
Cp_solid_R2SCAN = 4.05150489e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.25204474e-03 eV/atom/K
Cp_avg_R2SCAN = 6.07725734e-04 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.56685576 eV/atom
MT_R2SCAN = 3584.26841556 K
STD_R2SCAN = 159.09647248 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3621.46 K
Uncertainty = 9008.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3621.4631925489730 9001.8294137154826
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 18745.076400
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = 4568.383280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3615.33 K
Uncertainty = 11021.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3615.3291275708302 11072.012589209680
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = -6145.631800
Step reduced to 0.005
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = 16056.922630
Step reduced to 0.0025
New scale = 1.0825000000000007
==============================
Iteration 3
Current scale = 1.0825000000000007
Pressure = -4433.018680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0825000000000007
==============================
Iteration 1
Current scale = 1.0825000000000007
Pressure = 5431.799300
New scale = 1.0925000000000007
==============================
Iteration 2
Current scale = 1.0925000000000007
Pressure = -9324.478260
Step reduced to 0.005
New scale = 1.0875000000000008
==============================
Iteration 3
Current scale = 1.0875000000000008
Pressure = -9145.170760
New scale = 1.082500000000001
==============================
Iteration 4
Current scale = 1.082500000000001
Pressure = 1951.883780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.082500000000001
==============================
Iteration 1
Current scale = 1.082500000000001
Pressure = 10800.786280
New scale = 1.092500000000001
==============================
Iteration 2
Current scale = 1.092500000000001
Pressure = -1708.392460
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3694.06 K
Uncertainty = 148.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3694.1505371248149 149.24459714074493
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
current fit
1 3694.1505371248149 149.24459714074493
possibilities:
current fit
0 3694.1505371248149 149.24459714074493
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 -9.705233 0.130719 1015.129536 9.917833 -1354.962637 -0.00000053 down 6.470e-09 P1 (1)
1500/1 -9.633172 0.192458 1494.581990 10.077446 -704.720027 -0.00000021 down 2.800e-08 P1 (1)
2000/1 -9.506772 0.254447 1975.974655 10.307211 6038.890130 -0.00000071 down 3.920e-08 P1 (1)
2800/1 -9.398079 0.357807 2778.637920 10.379642 47158.344050 -0.00001792 down 3.400e-09 P1 (1)
3200/1 -9.298504 0.420120 3262.544260 10.878074 88.899455 -0.00003221 down 1.220e-06 P1 (1)
3200/2 -9.363878 0.415635 3227.719470 10.643640 14853.147140 -0.00003420 down 1.680e-07 P1 (1)
3200/3 -9.296149 0.413268 3209.338145 10.766875 21659.156785 -0.00002715 down 1.270e-07 P1 (1)
3200/4 -9.326523 0.415640 3227.754860 10.675001 22775.515025 -0.00002880 down 2.460e-07 P1 (1)
3600/1 -9.043603 0.471924 3664.847620 11.866294 -45305.123500 -0.00001751 down 1.140e-05 P1 (1)
3600/2 -9.139821 0.468233 3636.184400 11.588276 -50891.091550 -0.00003900 down 9.380e-08 P1 (1)
3600/3 -9.088288 0.464280 3605.481660 11.605409 -23326.916205 -0.00002321 down 1.700e-06 P1 (1)
3600/4 -9.138247 0.470586 3654.456685 11.473776 -32391.438950 -0.00003436 down 5.930e-07 P1 (1)
4000/1 -8.574369 0.510763 3966.456975 13.396348 28221.395010 0.00001756 up 1.400e-04 P1 (1)
4000/2 -8.603746 0.512988 3983.737370 13.095637 39379.665255 0.00002676 up 1.040e-04 P1 (1)
4000/3 -8.598656 0.516580 4011.634850 13.332476 26403.492935 0.00001810 up 1.290e-04 P1 (1)
4000/4 -8.590718 0.514625 3996.450840 13.288822 27230.807975 0.00002117 up 1.450e-04 P1 (1)
500/1 -9.769932 0.064535 501.158971 9.750045 2516.321103 -0.00000004 down 2.600e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3695.45 K
Uncertainty = 149.99 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 67
Total wall time = 2:40:36
Total seconds = 9636
Total GPU hours = 2.68
====================================
Ti1 N1 1.0 2.5972232200000001 0.0000000000000000 1.4995082399999999 0.8657410800000001 2.4486845499999998 1.4995082399999999 0.0000000100000000 0.0000000100000000 2.9990144500000002 Ti N 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.