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:
-5.6197795800000003 -7.9475697800000003 6.4891556799999996
-2.8098912900000004 7.9475698399999999 8.1114537499999990
-10.302931470000001 2.6491899399999999 -4.8668759100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.699 11.699 11.699 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002
-6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002
4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-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/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', '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 = -6103.006130
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22853.113900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 8108.998000
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6102.990620
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 951.170099
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26635.659200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31969.919400
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -4191.630150
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 23620.650500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -36095.997100
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5397.326988
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 23380.840400
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 9768.443510
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 34803.021600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -21907.448940
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 10263.629190
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = -7469.474220
Step reduced to 0.00125
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 8711.174350
Step reduced to 0.000625
New scale = 1.0156250000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/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 = 6601.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6641.7063965385623
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: 1.0156250000000002
==============================
Iteration 1
Current scale = 1.0156250000000002
Pressure = 148516.931000
New scale = 1.0256250000000002
==============================
Iteration 2
Current scale = 1.0256250000000002
Pressure = 94196.844500
New scale = 1.0356250000000002
==============================
Iteration 3
Current scale = 1.0356250000000002
Pressure = 49587.611600
New scale = 1.0456250000000002
==============================
Iteration 4
Current scale = 1.0456250000000002
Pressure = 20350.878340
New scale = 1.0556250000000003
==============================
Iteration 5
Current scale = 1.0556250000000003
Pressure = -6140.715830
Step reduced to 0.005
New scale = 1.0506250000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/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 = 9735.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9748.6590334115044
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: 1.0506250000000004
==============================
Iteration 1
Current scale = 1.0506250000000004
Pressure = 53321.846800
New scale = 1.0606250000000004
==============================
Iteration 2
Current scale = 1.0606250000000004
Pressure = 21284.364690
New scale = 1.0706250000000004
==============================
Iteration 3
Current scale = 1.0706250000000004
Pressure = -4722.609200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12743.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12752.017397542581
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0706250000000004
==============================
Iteration 1
Current scale = 1.0706250000000004
Pressure = 24927.713800
New scale = 1.0806250000000004
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 3687.3237335999997
STD_LMP = 12752.01739754258
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
==============================
Iteration 2
Current scale = 1.0806250000000004
Pressure = 5821.827140
New scale = 1.0906250000000004
==============================
Iteration 3
Current scale = 1.0906250000000004
Pressure = -3658.303090
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.5970529666292
STD_LMP = 112.97901236357075
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.56862256
PBE_energy_eV_per_atom = -9.68667030
N_solid_PBE = 7
SEM_lammps_solid_PBE = 2.48413683e-02 eV/atom
SEM_PBE_solid = 2.59682671e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.96985114
PBE_energy_eV_per_atom = -9.13479417
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 4.92358357e-02 eV/atom
SEM_PBE_liquid = 4.10220401e-02 eV/atom
DH_LMP_raw_PBE = 0.59877143 eV/atom
DH_LMP_PBE = 0.34064792 eV/atom
DH_PBE = 0.29375263 eV/atom
STD_DH_LMP_PBE = 5.51476300e-02 eV/atom
STD_DH_PBE = 4.85505785e-02 eV/atom
COV_DH_PBE_LMP = 2.65900896e-03 (eV/atom)^2
Cp_solid_PBE = 3.13691761e-04 eV/atom/K
Cp_liquid_PBE = 1.08426255e-03 eV/atom/K
Cp_avg_PBE = 4.70537642e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.55187613 eV/atom
MT_PBE = 3173.04531612 K
STD_PBE = 115.40379218 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3679.5970529666292
STD_LMP = 112.97901236357075
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.56862256
R2SCAN_energy_eV_per_atom = -17.38093028
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 2.48413683e-02 eV/atom
SEM_R2SCAN_solid = 2.55477050e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.96985114
R2SCAN_energy_eV_per_atom = -16.79006851
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 4.92358357e-02 eV/atom
SEM_R2SCAN_liquid = 4.57033916e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.59877143 eV/atom
DH_LMP_R2SCAN = 0.34064792 eV/atom
DH_R2SCAN = 0.33273827 eV/atom
STD_DH_LMP_R2SCAN = 5.51476300e-02 eV/atom
STD_DH_R2SCAN = 5.23591944e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.88347074e-03 (eV/atom)^2
Cp_solid_R2SCAN = 3.13691761e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.08426255e-03 eV/atom/K
Cp_avg_R2SCAN = 4.70537642e-04 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.59086178 eV/atom
MT_R2SCAN = 3594.15890641 K
STD_R2SCAN = 115.58029147 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_aut/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17724.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17728.557221949293
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0906250000000004
==============================
Iteration 1
Current scale = 1.0906250000000004
Pressure = -19555.844100
Step reduced to 0.005
New scale = 1.0856250000000005
==============================
Iteration 2
Current scale = 1.0856250000000005
Pressure = -10632.292630
New scale = 1.0806250000000006
==============================
Iteration 3
Current scale = 1.08062Pressure = -1010.547630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17753.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17778.123777184155
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0706250000000004
==============================
Iteration 1
Current scale = 1.0706250000000004
Pressure = -5788.420180
Step reduced to 0.005
New scale = 1.0656250000000005
==============================
Iteration 2
Current scale = 1.0656250000000005
Pressure = 2054.050000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0656250000000005
==============================
Iteration 1
Current scale = 1.0656250000000005
Pressure = -403.049290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0656250000000005
==============================
Iteration 1
Current scale = 1.0656250000000005
Pressure = 5907.871934
New scale = 1.0756250000000005
==============================
Iteration 2
Current scale = 1.0756250000000005
Pressure = -19981.481580
Step reduced to 0.005
New scale = 1.0706250000000006
==============================
Iteration 3
Current scale = 1.0706250000000006
Pressure = -6581.841832
New scale = 1.0656250000000007
==============================
Iteration 4
Current scale = 1.0656250000000007
Pressure = -3219.402160
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0806250000000006
==============================
Iteration 1
Current scale = 1.0806250000000006
Pressure = -2314.361680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0806250000000006
==============================
Iteration 1
Current scale = 1.0806250000000006
Pressure = 376.548090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0806250000000006
==============================
Iteration 1
Current scale = 1.0806250000000006
Pressure = -1438.994865
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3658.02 K
Uncertainty = 298.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3656.0999163577180 297.40854259189712
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0506250000000004
==============================
Iteration 1
Current scale = 1.0506250000000004
Pressure = 39197.464400
New scale = 1.0606250000000004
==============================
Iteration 2
Current scale = 1.0606250000000004
Pressure = -6646.967155
Step reduced to 0.005
New scale = 1.0556250000000005
==============================
Iteration 3
Current scale = 1.0556250000000005
Pressure = 8972.749930
Step reduced to 0.0025
New scale = 1.0581250000000004
==============================
Iteration 4
Current scale = 1.0581250000000004
Pressure = 15694.067490
New scale = 1.0606250000000004
==============================
Iteration 5
Current scale = 1.0606250000000004
Pressure = 7228.918880
New scale = 1.0631250000000003
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3668.92 K
Uncertainty = 183.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3669.2327782879561 183.80660920438308
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 3 1 4
4000 0 4 4
4400 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 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: 1.0631250000000003
==============================
Iteration 1
Current scale = 1.0631250000000003
Pressure = -1418.176680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0631250000000003
==============================
Iteration 1
Current scale = 1.0631250000000003
Pressure = -5052.875533
Step reduced to 0.005
New scale = 1.0581250000000004
==============================
Iteration 2
Current scale = 1.0581250000000004
Pressure = 10912.004050
Step reduced to 0.0025
New scale = 1.0606250000000004
==============================
Iteration 3
Current scale = 1.0606250000000004
Pressure = 31.806870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0606250000000004
==============================
Iteration 1
Current scale = 1.0606250000000004
Pressure = 3384.059460
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.57 K
Uncertainty = 112.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.5234284116063 112.84381838852639
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
4400 0 1 1
current fit
1 3679.5234284116063 112.84381838852639
possibilities:
current fit
0 3679.5234284116063 112.84381838852639
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 -9.987482 0.128693 999.395109 12.680483 112.284417 -0.00000019 down 1.440e-09 P1 (1)
1500/1 -9.922271 0.194781 1512.619065 12.878841 -3701.210030 -0.00000068 down 8.380e-09 P-1 (2)
2000/1 -9.798126 0.254458 1976.054795 13.140414 1579.660273 0.00000004 up 2.220e-08 P1 (1)
2800/1 -9.722401 0.362714 2816.749120 13.137449 39323.800200 -0.00002713 down 7.130e-08 P1 (1)
3200/1 -9.517596 0.414833 3221.491245 14.162068 9695.830390 -0.00002479 down 2.670e-07 P1 (1)
3200/2 -9.594900 0.417123 3239.271115 13.726037 6055.711175 -0.00003614 down 1.000e-06 P1 (1)
3200/3 -9.616701 0.415132 3223.812575 13.848190 -19376.616670 -0.00004258 down 1.680e-07 P1 (1)
3200/4 -9.674240 0.415247 3224.708335 13.384604 27159.534340 -0.00003685 down 3.380e-07 P1 (1)
3600/1 -9.477635 0.469803 3648.371020 14.359950 -29363.006170 -0.00004723 down 4.330e-08 P1 (1)
3600/2 -9.444790 0.473314 3675.642330 14.532436 -38710.721150 -0.00004272 down 9.830e-07 P1 (1)
3600/3 -9.432909 0.469349 3644.845945 14.719290 -52276.821400 -0.00003963 down 8.200e-07 P1 (1)
3600/4 -9.275769 0.467113 3627.486170 15.309739 -44901.302100 -0.00001392 down 6.480e-06 P1 (1)
4000/1 -8.897462 0.511485 3972.065490 16.912486 19811.863540 0.00001510 up 7.970e-05 P1 (1)
4000/2 -8.898399 0.511473 3971.974120 16.758688 31079.781390 0.00001881 up 7.270e-05 P1 (1)
4000/3 -8.884883 0.510305 3962.898825 16.947896 17719.965370 0.00001912 up 5.470e-05 P1 (1)
4000/4 -8.906774 0.511932 3975.540590 16.683732 23696.458900 0.00002507 up 7.650e-05 P1 (1)
4400/1 -8.801646 0.558719 4338.875880 17.467763 18704.178890 0.00001293 up 9.740e-05 P1 (1)
500/1 -10.051670 0.064396 500.087020 12.499574 504.844403 -0.00000023 down 1.070e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.60 K
Uncertainty = 112.98 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 70
Total wall time = 2:16:46
Total seconds = 8206
Total GPU hours = 2.28
====================================
Zr1 N1 1.0 2.8098903100000001 0.0000000000000000 1.6222919700000000 0.9366297700000000 2.6491899399999999 1.6222919700000000 0.0000000100000000 0.0000000100000000 3.2445808899999999 Zr N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zr 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.