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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
6.8780000000019315E-005 8.7452496699999998 -11.272161230000000
-15.147519630000000 -1.0586999999873115E-004 1.2870000000000004E-005
5.0320000000019312E-005 8.7458002300000004 11.272574929999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.267 15.148 14.267 90.000 104.389 90.001
In UNIT-cell, number of atoms: 3 3 12 total: 18
Inverse Matrix is:
-4.3728637224710793E-007 -6.6017409085759815E-002 -3.6189765533166157E-007
5.7173146067759827E-002 4.4952680568834220E-007 5.7171047830537142E-002
-4.4357648284643815E-002 -5.4067115913467697E-008 4.4354855909798582E-002
In SUPER-cell, number of atoms: 36 36 144 total: 216
POSCAR_STRCT atoms = 216
Accepted radius = 14 with 216 atoms
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/data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps
['Fe', 'P', 'O']
elements: ['Fe', 'P', 'O']
counts: [36, 36, 144]
solid atom IDs: 1:216
liquid atom IDs: 217:432
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 = 22082.591600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12972.890920
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1947.206440
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5186.897200
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -4583.077246
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4388.296670
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 20190.243900
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 6691.197540
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6841.734740
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -1540.632410
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7246.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7254.0052716435221
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -3668.081019
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7262.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7281.6260153089434
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 12654.084830
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 1586.762950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7031.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7027.5986283947723
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 112.332600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 374.808580
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1539.929135695444
STD_LMP = 74.1684930558668
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1539.929135695444
STD_LMP = 74.1684930558668
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5081.134062
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -616.716860
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -10550.718150
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -2952.461700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 17.332017
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 123.690620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1631.86 K
Uncertainty = 6965.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1631.8641019999998 6961.2996799470075
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 2 2 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6295.677981
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -3003.840820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -811.220232
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3122.082000
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1318.242580
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1542.78 K
Uncertainty = 7013.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1542.7823679999999 7026.4873440515439
500 1 0 1
1000 1 0 1
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2248.714690
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 232.070170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -294.929160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1848.484820
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1510.83 K
Uncertainty = 441.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1508.3059578546438 444.50190860758408
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4709.584320
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.22 K
Uncertainty = 187.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.2702787428377 186.76715215387449
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4976.436850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2673.291980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1950.227222
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1537.12 K
Uncertainty = 211.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1536.4159304833001 210.27049067732588
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3071.221596
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 141.843626
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3396.367240
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1553.37 K
Uncertainty = 93.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1553.1365112310900 93.611081187166420
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1553.1365112310900 93.611081187166420
possibilities:
current fit
1 1552.8651046144944 93.926332805475255
possibilities:
500.00000000000000 2 0 2
1 1553.8811331729164 93.770989742682971
1000.0000000000000 2 0 2
1 1553.7266756423724 89.551754528737121
1000.0000000000000 2 0 2
1 1554.1441586535570 89.623429059746741
1250.0000000000000 8 0 8
1 1563.3404827130216 75.449827250108754
1250.0000000000000 7 1 8
1 1546.8966175986895 118.92615319428745
1375.0000000000000 6 2 8
1 1553.9225399738480 90.359845326731786
1375.0000000000000 6 2 8
1 1553.6445144458019 90.600748265551957
1500.0000000000000 4 4 8
1 1542.9615110115540 87.357362064562992
1500.0000000000000 5 3 8
1 1575.7563462636044 86.590335877148888
1625.0000000000000 4 4 8
1 1568.2542997411147 92.393526085713077
1625.0000000000000 3 5 8
1 1533.1251253866758 77.452328873745685
1750.0000000000000 2 6 8
1 1548.8131036394841 83.243933083916204
1750.0000000000000 2 6 8
1 1548.5602337329308 83.322851044862205
1875.0000000000000 0 8 8
1 1532.1506706858211 69.437167088704840
1875.0000000000000 1 7 8
1 1558.1947762465411 92.753425761463546
2000.0000000000000 0 2 2
1 1546.4418391937691 83.268622544036162
750.00000000000000 4 0 4
1 1553.1275672535769 69 89.595980766352284
1125.0000000000000 4 0 4
1 1557.0471218670625 79.587665294046786
1312.5000000000000 3 1 4
1 1548.0845302953303 100.48271104265018
1437.5000000000000 2 2 4
1 1533.0105571667441 96.446284979420298
1562.5000000000000 2 2 4
1 1555.1571244311863 85.780063672134915
1687.5000000000000 1 3 4
1 1541.4943966453638 79.495554312175742
1812.5000000000000 0 4 4
1 1528.5785352800449 68.688142120365484
1937.5000000000000 0 4 4
1 1535.3661276592557 70.428601631146563
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale =Pressure = 3503.007730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1546.91 K
Uncertainty = 84.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1546.5684843268671 83.372561010003793
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 2 current fit
1 1546.5684843268671 83.372561010003793
possibilities:
current fit
1 1546.2930386473340 83.520924269817954
possibilities:
500.00000000000000 2 0 2
1 1546.8948826183987 83.599168441819060
1000.0000000000000 2 0 2
1 1547.2211049624980 81.106549545173024
1000.0000000000000 2 0 2
1 1547.2649855749478 81.019134526027813
1250.0000000000000 8 0 8
1 1558.2846087787657 70.445882970793818
1250.0000000000000 7 1 8
1 1532.2240105758824 96.316720449499499
1375.0000000000000 6 2 8
1 1545.0693266456831 79.269577614076042
1375.0000000000000 6 2 8
1 1545.4937781735996 79.218483909561755
1500.0000000000000 4 4 8
1 1537.3191293140092 77.088369038776449
1500.0000000000000 5 3 8
1 1568.4735233005440 75.349582182428833
1625.0000000000000 4 4 8
1 1561.1491763098850 81.025406032761140
1625.0000000000000 3 5 8
1 1530.0626611763373 72.445630644469745
1750.0000000000000 2 6 8
1 1545.8559092249791 78.000225928278880
1750.0000000000000 2 6 8
1 1545.6956534797132 77.857491598297102
1875.0000000000000 0 8 8
1 1531.0331483936270 67.986244853847566
1875.0000000000000 1 7 8
1 1554.2535561763093 86.040117760360275
2000.0000000000000 0 4 4
1 1539.8503127979525 73.679210143355661
750.00000000000000 4 0 4
1 1547.1003523933912 81.594156510617523
1125.0000000000000 4 0 4
1 1551.6614695491457 73.848383859152548
1312.5000000000000 3 1 4
1 1537.7932227390982 86.438545255141975
1437.5000000000000 2 2 4
1 1524.6520076162678 82.287671058052197
1562.5000000000000 2 2 4
1 1549.5656533611061 76.548082866454280
1687.5000000000000 1 3 4
1 1539.2121728744357 74.302828408856286
1812.5000000000000 0 4 4
1 1527.3040003701130 66.816390271966867
1937.5000000000000 0 4 4
1 1533.7255412790862 68.850099853397097
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1182.525275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -3914.854110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1540.00 K
Uncertainty = 73.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.8597846102027 73.785766351700914
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 2 2 4
1625 2 2 4
1750 1 3 4
1875 0 4 4
2000 0 4 4
current fit
1 1539.8597846102027 73.785766351700914
possibilities:
current fit
1 1540.0453759759766 73.848804547935387
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 -6.921971 0.130088 1008.743274 15.861451 -4164.778372 -0.00000162 down 6.160e-07 P1 (1)
1250/1 -6.857075 0.161663 1253.580300 16.087080 -2912.439963 -0.00000217 down 6.330e-08 P1 (1)
1250/2 -6.843985 0.160158 1241.908760 16.249889 21.964401 -0.00000217 down 4.150e-07 P1 (1)
1250/3 -6.827102 0.161272 1250.548695 16.037445 -737.763366 -0.00000310 down 1.400e-06 P1 (1)
1250/4 -6.835888 0.161821 1254.802770 16.135482 -568.539435 -0.00000070 down 6.620e-07 P1 (1)
1375/1 -6.824345 0.177239 1374.362520 16.385491 -3166.969756 -0.00000143 down 5.190e-07 P1 (1)
1375/2 -6.800988 0.174768 1355.199230 16.298701 411.256033 -0.00000058 down 3.960e-06 P1 (1)
1375/3 -6.809615 0.179517 1392.022795 16.370633 -2383.257189 -0.00000140 down 2.060e-06 P1 (1)
1375/4 -6.811657 0.176692 1370.118885 16.264899 1435.922726 -0.00000088 down 1.240e-06 P1 (1)
1500/1 -6.783915 0.193509 1500.521865 16.015166 1534.825962 -0.00000275 down 1.490e-07 P1 (1)
1500/2 -6.808328 0.194485 1508.095045 16.077286 345.309638 0.00000029 up 3.280e-06 P1 (1)
1500/3 -6.772324 0.193068 1497.101480 16.279875 -1045.854472 0.00000023 up 3.010e-06 P1 (1)
1500/4 -6.796836 0.195232 1513.888275 16.303537 821.745393 -0.00000246 down 9.980e-07 P1 (1)
1625/1 -6.757387 0.209397 1623.725985 16.278169 -2140.662437 0.00000024 up 4.430e-07 P1 (1)
1625/2 -6.754530 0.210111 1629.262195 16.448332 375.073915 -0.00000158 down 2.940e-06 P1 (1)
1625/3 -6.775118 0.208391 1615.923410 16.327750 7984.657786 -0.00000276 down 4.710e-06 P1 (1)
1625/4 -6.723810 0.210608 1633.118015 16.784404 5045.102449 -0.00000243 down 4.200e-06 P1 (1)
1750/1 -6.722530 0.225948 1752.065905 17.025852 3113.939160 -0.00000005 down 8.270e-06 P1 (1)
1750/2 -6.705640 0.223807 1735.461080 16.858313 6093.910267 -0.00000082 down 1.630e-05 P1 (1)
1750/3 -6.708773 0.226592 1757.060650 16.940909 195.086073 -0.00000286 down 8.830e-06 P1 (1)
1750/4 -6.716179 0.225587 1749.267345 16.905330 -2008.280315 -0.00000210 down 1.540e-06 P1 (1)
1875/1 -6.681794 0.241617 1873.568950 17.196911 1441.386078 -0.00000208 down 6.910e-06 P1 (1)
1875/2 -6.696708 0.241163 1870.050660 17.105437 2279.073817 -0.00000262 down 4.220e-06 P1 (1)
1875/3 -6.680596 0.239410 1856.454070 17.165706 557.387699 -0.00000086 down 1.070e-05 P1 (1)
1875/4 -6.653314 0.242863 1883.230250 17.191544 4425.118569 -0.00000144 down 2.920e-05 P1 (1)
2000/1 -6.653961 0.258677 2005.854690 17.145761 5635.376791 -0.00000467 down 4.770e-06 P1 (1)
2000/2 -6.634488 0.257861 1999.530695 17.362700 4859.661307 -0.00000404 down 1.090e-05 P1 (1)
2000/3 -6.637323 0.255980 1984.945555 17.304902 5038.018181 -0.00000129 down 1.720e-05 P1 (1)
2000/4 -6.655597 0.263212 2041.021745 17.084471 3766.065518 -0.00000264 down 6.520e-06 P1 (1)
500/1 -7.034844 0.063949 495.876168 16.114734 -5459.244630 0.00000017 up 2.860e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 2 | 2 | 4
1625 | 2 | 2 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.93 K
Uncertainty = 74.17 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 70
Total wall time = 3:52:26
Total seconds = 13946
Total GPU hours = 3.87
====================================
Fe3 P3 O12 1.0 2.5245568299999999 -4.3727448300000002 -0.0001055700000000 2.5246163799999999 4.3727801199999998 0.0001012800000000 -0.0000092300000000 0.0002752800000000 11.2723680799999997 Fe P O 3 3 12 direct 0.5421224100000001 0.5421270500000001 1.0000021400000001 Fe 1.0000018600000000 0.4578243800000000 0.6666600200000000 Fe 0.4578211400000000 1.0000020100000000 0.3333367400000000 Fe 0.5430854100000000 0.5430788500000000 0.5000015799999999 P 0.9999675900000000 0.4569272600000000 0.1666669300000000 P 0.4569591900000000 0.9999669799999999 0.8333294800000000 P 0.2632493100000000 0.4112667400000000 0.1254106100000000 O 0.5887669100000000 0.8520159200000000 0.4587307900000000 O 0.1480373900000000 0.7367257100000000 0.7920859200000000 O 0.8519891600000000 0.5887399000000000 0.5412517000000000 O 0.7367248199999999 0.1480172300000000 0.2079222100000000 O 0.4112572900000000 0.2632601800000000 0.8745984700000000 O 0.4164007100000000 0.3171208500000000 0.3962090800000000 O 0.6829275600000000 0.0993022700000000 0.7295703900000000 O 0.9006818599999999 0.5836219600000000 0.0629155700000000 O 0.0992856000000000 0.6829070300000000 0.2704570600000000 O 0.5836310100000000 0.9007012700000000 0.9371009100000000 O 0.3170887600000000 0.4163954100000000 0.6037504200000000 O
No output files have been received yet.