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:
-4.8100473000000008 -5.4419509100000001 8.3312548900000003
-2.8860283000000000 -8.1629263099999996 -8.3312457100000010
9.6200944800000006 -5.4419509200000000 3.3324970600000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 12.015 11.544 94.592 85.007 94.797
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002
-4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002
6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002
In SUPER-cell, number of atoms: 58 58 total: 116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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 = -3783.856280
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 = 16622.999800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -37954.733900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -12559.417910
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16623.316100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1784.082045
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 37302.161700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -7021.799759
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 14115.249610
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = -4009.200660
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 85618.913300
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 50637.935500
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -6560.434530
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 16556.173705
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 12874.990000
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 6632.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.2978514990145
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 38418.184870
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 11599.362687
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -22533.490400
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -656.435099
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 9716.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.5157924203886
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 22925.051900
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -2382.454732
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14302.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14255.096359879883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7774.740100
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -18583.162440
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -8005.778662
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 6041.024350
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 3828.160110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13755.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13785.967061032037
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 10306.482130
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -21788.412509
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -11052.235162
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -473.495105
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 43.144965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 3197.540490
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2104.876413
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 3016.790080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -3262.511189
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3271.845259853617
STD_LMP = 89.00107472209845
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.01795371
PBE_energy_eV_per_atom = -9.09369330
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.99333078e-02 eV/atom
SEM_PBE_solid = 2.03224797e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.91233218
PBE_energy_eV_per_atom = -8.99363616
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 3.91555826e-02 eV/atom
SEM_PBE_liquid = 3.99129085e-02 eV/atom
DH_LMP_raw_PBE = 0.10562152 eV/atom
DH_LMP_PBE = 0.10562152 eV/atom
DH_PBE = 0.10005714 eV/atom
STD_DH_LMP_PBE = 4.39374147e-02 eV/atom
STD_DH_PBE = 4.47888763e-02 eV/atom
COV_DH_PBE_LMP = 1.96603589e-03 (eV/atom)^2
DH_raw_PBE = 0.10005714 eV/atom
MT_PBE = 3099.47712426 K
STD_PBE = 141.88248654 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3271.845259853617
STD_LMP = 89.00107472209845
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.01795371
R2SCAN_energy_eV_per_atom = -16.68500950
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.99333078e-02 eV/atom
SEM_R2SCAN_solid = 2.41074448e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.91233218
R2SCAN_energy_eV_per_atom = -16.57244897
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 3.91555826e-02 eV/atom
SEM_R2SCAN_liquid = 4.46752470e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.10562152 eV/atom
DH_LMP_R2SCAN = 0.10562152 eV/atom
DH_R2SCAN = 0.11256053 eV/atom
STD_DH_LMP_R2SCAN = 4.39374147e-02 eV/atom
STD_DH_R2SCAN = 5.07646194e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.22735137e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.11256053 eV/atom
MT_R2SCAN = 3486.79544270 K
STD_R2SCAN = 173.97605785 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3195.61 K
Uncertainty = 3307.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3195.6052413790003 3311.1846825282528
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 2 2 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -3027.400670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -12910.261210
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 13873.248790
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -1520.705240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 3294.636180
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
==================================
Tm = 3209.48 K
Uncertainty = 148.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3210.0668887124693 150.13734676577238
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
current fit
1 3210.0668887124693 150.13734676577238
possibilities:
current fit
0 3210.0668887124693 150.13734676577238
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 5714.730330
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -9269.349070
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -1028.625350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -12209.540890
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 8134.361740
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -3032.437660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 3710.808431
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 10008.033380
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -14468.404990
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = -2808.365530
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -2084.637200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -595.679088
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 1678.385962
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 6318.819920
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -18173.627430
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -6267.024698
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = -301.511800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
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 | 4 | 0 | 4
3200 | 5 | 3 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3292.87 K
Uncertainty = 511.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3292.8667296545182 519.46735543880686
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 5 3 8
3400 2 2 4
3600 0 4 4
current fit
1 3292.8667296545182 519.46735543880686
possibilities:
current fit
1 3292.8667296545182 516.34779690696996
possibilities:
500.00000000000000 2 0 2
1 3292.2569499324800 511.36074484636106
1000.0000000000000 2 0 2
1 3439.3051386728571 471.99773241138621
1000.0000000000000 2 0 2
1 3441.8121993614805 473.29566941581658
1500.0000000000000 2 0 2
1 3413.7125426639082 401.02244088280253
1500.0000000000000 2 0 2
1 3414.7466802131858 404.30230118011548
2000.0000000000000 2 0 2
1 3389.6625958396435 337.21619069816671
2000.0000000000000 2 0 2
1 3389.1118268510936 337.38439372665363
2800.0000000000000 8 0 8
1 3329.4300526148472 136.51426162195969
2800.0000000000000 6 2 8
1 3205.4820499999996 13014.012213525577
3200.0000000000000 10 6 16
1 3279.7959771785568 567.99793426640679
3200.0000000000000 12 4 16
1 3431.9104350498901 261.69095449233686
3400.0000000000000 4 4 8
1 3317.4285726044154 675.28005858026529
3400.0000000000000 2 6 8
1 3243.8134445997389 92.761342955796067
3600.0000000000000 0 8 8
1 3271.7975891594879 89.068676846723079
750.00000000000000 4 0 4
1 3439.5825986420441 472.05676068780400
1250.0000000000000 4 0 4
1 3393.0741729457623 347.73740931240474
1 1750.0000000000000 4 0 4
1 3357.3822359230380 248.15137981151420
2400.0000000000000 4 0 4
1 3333.5029875095065 171.05414544259966
3000.0000000000000 3 1 4
1 3267.7665290384198 1287.0384207428604
3300.0000000000000 2 2 4
1 3407.2054125219488 376.50537116648860
3500.0000000000000 1 3 4
1 3309.8791527850890 153.39556834629394
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000Pressure = -932.062945
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 5 | 3 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3390.22 K
Uncertainty = 337.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3390.2438750527131 335.71029408917713
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2800 4 0 4
3200 5 3 8
3400 2 2 4
3600 0 4 4
current fit
1 3390.2438750527131 335.71029408917713
possibilities:
current fit
1 3390.5546661248322 338.41430763216090
possibilities:
500.00000000000000 2 0 2
1 3389.9391731477285 336.32276484872972
1000.0000000000000 2 0 2
1 3388.3337123245014 332.20458648894925
1000.0000000000000 2 0 2
1 3385.8598318708091 325.61535568579984
1500.0000000000000 2 0 2
1 3376.0281840131211 301.75551757120382
1500.0000000000000 2 0 2
1 3380.3056087164628 307.05170051167033
2000.0000000000000 4 0 4
1 3352.7607018340345 234.26318771311668
2000.0000000000000 4 0 4
1 3354.9320136718757 238.28143981974497
2800.0000000000000 8 0 8
1 3328.4105295861996 133.66553998378106
2800.0000000000000 6 2 8
1 3219.9985513399997 12715.180323026703
3200.0000000000000 10 6 16
1 3409.9783635039967 356.12316017249759
3200.0000000000000 12 4 16
1 3418.4270769202308 227.65282984848858
3400.0000000000000 4 4 8
1 3433.7341312960280 388.87709807521622
3400.0000000000000 2 6 8
1 3244.8460698415511 91.369609701273092
3600.0000000000000 0 8 8
1 3271.4868233151346 88.525257387276653
750.00000000000000 4 0 4
1 3389.8533543757439 333.20806602628954
1250.0000000000000 4 0 4
1 3371.0304938902686 284.77954010127718
1750.0000000000000 4 0 4
1 3350.3163760751218 226.63530747786268
2400.0000000000000 4 0 4
1 3330.4300686536999 164.66619665595312
3000.0000000000000 3 1 4
1 3269.0907116425547 613.37552363367456
3300.0000000000000 2 2 4
1 3367.5949844666870 268.34105678629919
3500.0000000000000 1 3 4
1 3306.5974913358127 142.49850548707641
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -337.266330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -937.453010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -1906.786530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -4837.152442
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 5 | 3 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3271.83 K
Uncertainty = 88.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3271.6966500533958 88.917770523683146
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2800 4 0 4
3200 5 3 8
3400 2 2 4
3600 0 8 8
current fit
1 3271.6966500533958 88.917770523683146
possibilities:
current fit
1 3271.5550146140654 88.691046470772577
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 -9.551704 0.129502 1006.205854 13.508552 97.796490 -0.00000051 down 5.160e-09 P1 (1)
1500/1 -9.466008 0.194442 1510.778795 13.723575 -1308.767391 -0.00000013 down 2.020e-07 P1 (1)
2000/1 -9.323648 0.260410 2023.336940 13.908377 30856.548750 -0.00001113 down 2.440e-07 P1 (1)
2000/2 -9.238062 0.261158 2029.152290 14.354907 1797.959615 -0.00000789 down 1.110e-06 P1 (1)
2800/1 -9.093404 0.364122 2829.168375 14.884649 -11524.458050 -0.00003578 down 2.110e-06 P1 (1)
2800/2 -9.192507 0.370857 2881.491935 14.557079 -14064.999775 -0.00004462 down 5.020e-07 P1 (1)
2800/3 -9.172552 0.368978 2866.891885 14.582113 -3117.066240 -0.00003254 down 2.380e-08 P1 (1)
2800/4 -9.112802 0.368349 2862.004620 14.913335 -22753.220350 -0.00003771 down 2.600e-07 P1 (1)
3200/1 -8.985207 0.423838 3293.144350 15.350787 -27070.927525 -0.00003560 down 3.260e-09 P1 (1)
3200/2 -8.907261 0.418535 3251.946255 15.422838 -17316.857025 -0.00001664 down 1.210e-05 P1 (1)
3200/3 -9.003295 0.408914 3177.193455 15.159043 -14724.620620 -0.00002287 down 3.790e-07 P1 (1)
3200/4 -8.815505 0.416646 3237.265855 15.614257 -10039.710270 -0.00000402 down 1.170e-05 P1 (1)
3200/5 -8.924991 0.414992 3224.415075 15.218038 -10700.709746 -0.00001462 down 1.720e-06 P1 (1)
3200/6 -9.026314 0.411057 3193.843835 15.109128 -20072.928345 -0.00002791 down 4.340e-08 P1 (1)
3200/7 -8.964042 0.418645 3252.800930 15.250799 -12766.173190 -0.00002208 down 1.980e-07 P1 (1)
3200/8 -8.945251 0.416000 3232.246570 15.298327 -10446.985820 -0.00001758 down 4.700e-06 P1 (1)
3400/1 -8.824475 0.437211 3397.053845 15.597859 -13093.824740 -0.00001390 down 2.060e-06 P1 (1)
3400/2 -8.837608 0.444546 3454.048000 15.519529 -7066.527756 -0.00000625 down 6.290e-06 P1 (1)
3400/3 -8.926695 0.438112 3404.053490 15.326955 -9067.780665 -0.00002340 down 5.710e-08 P1 (1)
3400/4 -8.826883 0.447342 3475.773075 15.567307 -3512.890920 -0.00001588 down 3.300e-06 P1 (1)
3600/1 -8.645081 0.464083 3605.845240 16.022854 -3467.091634 0.00000183 up 3.090e-05 P1 (1)
3600/2 -8.679812 0.460799 3580.329130 15.850347 2987.059120 0.00000396 up 1.290e-05 P1 (1)
3600/3 -8.746828 0.463974 3604.995975 15.817766 -7975.883503 -0.00000728 down 1.390e-05 P1 (1)
3600/4 -8.541147 0.459695 3571.752025 15.956061 13030.427915 0.00003122 up 5.930e-05 P1 (1)
3600/5 -8.521947 0.456774 3549.057535 16.095812 5893.060748 0.00002935 up 5.110e-05 P1 (1)
3600/6 -8.657769 0.463456 3600.971060 16.025633 -1182.372427 0.00000323 up 2.240e-05 P1 (1)
3600/7 -8.730887 0.468012 3636.376100 15.785912 -2086.312181 -0.00000348 down 1.130e-05 P1 (1)
3600/8 -8.658515 0.467588 3633.077050 16.058621 -4658.031045 -0.00000138 down 3.750e-06 P1 (1)
500/1 -9.618357 0.065089 505.730822 13.340529 1059.697027 -0.00000013 down 1.920e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 5 | 3 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3271.85 K
Uncertainty = 89.00 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/cost_table.out
Collected 91 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 91
Total wall time = 3:09:33
Total seconds = 11373
Total GPU hours = 3.16
====================================
Zr1 C1 1.0 2.8860283400000002 -0.0000000100000000 1.6662485300000001 0.9620094400000000 2.7209754400000001 1.6662485300000001 -0.0000000200000000 -0.0000000100000000 3.3325001200000002 Zr C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.