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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps
['V']
elements: ['V']
counts: [107]
solid atom IDs: 1:107
liquid atom IDs: 108:214
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 = 1572.424369
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 = 43043.177500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3403.117028
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 = 27234.324600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -16378.421570
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 4531.197876
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 34117.955700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -6965.419690
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 13889.777650
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 502.524439
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/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 = 6626.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.9632310031075
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 32300.938370
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -6771.273258
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 11435.337710
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 2752.801561
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/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 = 10792.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10783.831672963845
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 15087.950600
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -18494.541170
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -174.216259
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/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 = 10866.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10873.656923746150
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 4611.272745
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -4502.956720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -5141.178427
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 21563.029028
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 8009.621970
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -1370.027190
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4407.147590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3490.201039
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -2330.110549
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2037.741198017759
STD_LMP = 44.082857480332265
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.80504079
PBE_energy_eV_per_atom = -8.74610679
N_solid_PBE = 7
SEM_lammps_solid_PBE = 4.82383053e-03 eV/atom
SEM_PBE_solid = 5.68095777e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.54330972
PBE_energy_eV_per_atom = -8.46775596
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 3.50576314e-03 eV/atom
SEM_PBE_liquid = 5.03041582e-03 eV/atom
DH_LMP_raw_PBE = 0.26173107 eV/atom
DH_LMP_PBE = 0.20359126 eV/atom
DH_PBE = 0.22021102 eV/atom
STD_DH_LMP_PBE = 5.96319681e-03 eV/atom
STD_DH_PBE = 7.58804089e-03 eV/atom
COV_DH_PBE_LMP = 4.09827003e-05 (eV/atom)^2
Cp_solid_PBE = 2.75538006e-04 eV/atom/K
Cp_liquid_PBE = 2.26904790e-04 eV/atom/K
Cp_avg_PBE = 2.51221398e-04 eV/atom/K
DeltaT_PBE = 231.43 K
DH_raw_PBE = 0.27835083 eV/atom
MT_PBE = 2204.08808719 K
STD_PBE = 57.68743482 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2037.741198017759
STD_LMP = 44.082857480332265
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.80504079
R2SCAN_energy_eV_per_atom = -13.87760365
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 4.82383053e-03 eV/atom
SEM_R2SCAN_solid = 6.36911138e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.54330972
R2SCAN_energy_eV_per_atom = -13.57938781
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 3.50576314e-03 eV/atom
SEM_R2SCAN_liquid = 4.44346454e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.26173107 eV/atom
DH_LMP_R2SCAN = 0.20359126 eV/atom
DH_R2SCAN = 0.24007603 eV/atom
STD_DH_LMP_R2SCAN = 5.96319681e-03 eV/atom
STD_DH_R2SCAN = 7.76594855e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.43211134e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.75538006e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.26904790e-04 eV/atom/K
Cp_avg_R2SCAN = 2.51221398e-04 eV/atom/K
DeltaT_R2SCAN = 231.43 K
DH_raw_R2SCAN = 0.29821584 eV/atom
MT_R2SCAN = 2402.91659582 K
STD_R2SCAN = 56.79852979 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2103.34 K
Uncertainty = 321.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2102.8237937226054 321.05402718940786
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -11814.266300
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 7534.222560
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -3384.212072
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 10992.964450
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -28862.950000
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -12879.690580
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 9682.260950
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = 535.169311
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2047.96 K
Uncertainty = 103.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.4340935788871 103.80664133581698
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.022500000000000Pressure = -4289.676255
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2479.065040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 2788.425131
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 677.952170
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
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 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2032.11 K
Uncertainty = 51.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2031.9141994990980 52.414747135929609
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 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 cururrent temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -3286.201800
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -7745.090710
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 17348.152580
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 7758.186340
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -7180.396159
Step reduced to 0.00125
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = -473.831238
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -1578.178044
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 /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
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 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.67 K
Uncertainty = 44.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2037.4761781117541 44.214071297635215
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2037.4761781117541 44.214071297635215
possibilities:
current fit
0 2037.4761781117541 44.214071297635215
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 -8.959103 0.127517 991.142600 14.023448 -10575.257305 0.00000188 up 6.870e-08 P1 (1)
1500/1 -8.893297 0.192930 1499.578295 14.046991 11992.130230 -0.00000218 down 1.780e-07 P1 (1)
1750/1 -8.849767 0.223377 1736.230685 14.160143 12068.299570 -0.00000301 down 4.560e-08 P1 (1)
1875/1 -8.804899 0.241091 1873.916760 14.433365 -5131.184831 -0.00002765 down 1.710e-07 P1 (1)
1875/2 -8.823909 0.240878 1872.262045 14.218382 13878.687050 -0.00000693 down 8.970e-08 P1 (1)
1875/3 -8.827844 0.242634 1885.910635 14.205007 13692.933335 -0.00000567 down 1.100e-07 P1 (1)
1875/4 -8.824362 0.246993 1919.792135 14.264468 8710.715445 -0.00001641 down 2.370e-07 P1 (1)
2000/1 -8.759378 0.256382 1992.773270 14.631579 -14699.146140 -0.00002363 down 6.930e-07 P1 (1)
2000/2 -8.791948 0.257982 2005.204385 14.342255 9701.478431 -0.00000773 down 2.120e-07 P1 (1)
2000/3 -8.796077 0.262843 2042.986410 14.368336 5611.879895 -0.00001204 down 9.530e-08 P1 (1)
2000/4 -8.578369 0.258098 2006.106060 14.915469 -6381.977907 0.00000697 up 5.660e-05 P1 (1)
2200/1 -8.532978 0.279024 2168.758930 15.086606 -8544.145395 0.00000242 up 9.060e-05 P1 (1)
2200/2 -8.531301 0.284126 2208.416275 15.096630 -9573.167640 0.00000234 up 7.200e-05 P1 (1)
2200/3 -8.540897 0.282857 2198.551110 15.060006 -7731.059835 0.00000309 up 7.360e-05 P1 (1)
2200/4 -8.538427 0.283289 2201.905225 15.062123 -6561.590075 0.00000218 up 9.760e-05 P1 (1)
2400/1 -8.497267 0.306295 2380.723730 15.205235 -8426.208252 0.00000248 up 7.950e-05 P1 (1)
2400/2 -8.500096 0.307832 2392.672055 15.205066 -7496.314398 0.00000410 up 9.640e-05 P1 (1)
2400/3 -8.498226 0.309382 2404.722605 15.208297 -8550.469915 0.00000239 up 9.850e-05 P1 (1)
2400/4 -8.500112 0.306573 2382.888535 15.196349 -6806.579585 0.00000297 up 8.130e-05 P1 (1)
2800/1 -8.432901 0.362658 2818.819780 15.513461 -12389.050560 0.00000321 up 9.660e-05 P1 (1)
500/1 -9.026995 0.063993 497.394823 13.733019 -942.355502 0.00000004 up 1.040e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
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 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.74 K
Uncertainty = 44.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 66
Total wall time = 3:03:52
Total seconds = 11032
Total GPU hours = 3.06
====================================
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.