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 = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 4.9926472100000003 13.867852839999999
0.0000000000000000 -14.977941630000000 6.9339264199999997
14.977941630000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.739 16.505 14.978 90.000 90.000 84.958
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
-0.0000000000000000 0.0000000000000000 6.6764848248377098E-002
2.8613506392161616E-002 -5.7227012784323232E-002 0.0000000000000000
6.1807899682245059E-002 2.0602633227415020E-002 -0.0000000000000000
In SUPER-cell, number of atoms: 84 168 total: 252
POSCAR_STRCT atoms = 252
Accepted radius = 16 with 252 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [84, 168]
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 = 17152.740080
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8191.090430
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1495.334100
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 = 5931.062810
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1781.365240
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 = 5767.636280
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -12798.798838
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -6323.157463
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 5229.390730
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 5
Current scale = 1.0325000000000002
Pressure = -1672.248980
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -5144.206066
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 3717.709440
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6626.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.9438501910599
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -522.862421
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/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 = 9736.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9735.3912039472343
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 9935.173430
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 567.765299
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/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 = 14263.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14263.848425158780
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -100.373778
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14399.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14421.488654711769
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== 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
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1061.472997
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 362.640929
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1871.608822
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 2921.877241
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 2216.687950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -926.226049
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3223.11 K
Uncertainty = 10179.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3223.1057445038650 10195.346898004271
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 1 1
=== 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 3200.0000000000000 K
next job: 4 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
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -1193.019970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 2657.993527
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -5623.670409
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -2607.786260
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 4
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3382.08 K
Uncertainty = 12186.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3382.0780989649998 12188.677817220534
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 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: 1 MD duplicate(s) at 4000.0000000000000 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
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 11194.877350
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 3790.924690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3396.36 K
Uncertainty = 12010.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3396.3620909961596 12007.904383993740
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
4000 0 1 1
=== 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 1235.907890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -804.103607
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 2276.411990
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3395.97 K
Uncertainty = 175.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3395.7253290195531 173.85323281608686
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
4000 0 4 4
current fit
1 3395.7253290195531 173.85323281608686
possibilities:
current fit
1 3396.6558174197899 175.85118356033905
possibilities:
500.00000000000000 2 0 2
1 3395.5308755295396 175.81937160469545
1000.0000000000000 2 0 2
1 3396.0311572302617 174.97227344151065
1000.0000000000000 2 0 2
1 3396.0588965401435 175.65998010696634
1500.0000000000000 2 0 2
1 3396.0026978111036 172.93374721324648
1500.0000000000000 2 0 2
1 3396.4423030937423 175.52139291110191
2000.0000000000000 2 0 2
1 3395.9581946323051 172.40262957794820
2000.0000000000000 2 0 2
1 3395.3331136410052 172.38871323607910
2800.0000000000000 8 0 8
1 3407.8632745736436 144.77643171533069
2800.0000000000000 7 1 8
1 3407.6937983271910 361.01116161056098
3200.0000000000000 6 2 8
1 3407.5176750874780 160.36488277325049
3200.0000000000000 5 3 8
1 3338.5623161551166 179.93649195423686
3600.0000000000000 2 6 8
1 3379.3757521705102 143.94642469321957
3600.0000000000000 3 5 8
1 3465.5005615874456 192.91981119904352
4000.0000000000000 0 8 8
1 3363.8611739335433 132.38024988088864
750.00000000000000 4 0 4
1 3396.1361460341509 174.23563359363661
1250.0000000000000 4 0 4
1 3394.8446028692138 173.21823179895406
1750.0000000000000 4 0 4
1 3395.2268293211846 170.73517814612543
2400.0000000000000 4 0 4
1 3397.2887788703774 157.31519635297437
3000.0000000000000 3 1 4
1 3378.3558763648321 207.32000651588362
3400.0000000000000 2 2 4
1 3397.8729842904759 152.64322922846338
3800.0000000000000 0 4 4
1 3349.1149344504370 126.06211964979859
=== 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 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
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -2965.011530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -3560.815881
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -605.155130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -1183.159640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.20 K
Uncertainty = 126.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3349.0555640343750 126.71828350377852
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
3800 0 4 4
4000 0 4 4
current fit
1 3349.0555640343750 126.71828350377852
possibilities:
current fit
1 3348.7059863566665 127.48842584593194
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 -7.784171 0.130546 1011.955799 16.303570 -787.201500 -0.00000061 down 1.560e-08 P1 (1)
1500/1 -7.719461 0.194599 1508.479255 16.197555 -3921.563850 -0.00000013 down 1.180e-07 P1 (1)
2000/1 -7.624747 0.258332 2002.518660 16.049918 -335.992073 -0.00000003 down 1.290e-08
2800/1 -7.482912 0.360589 2795.182950 15.909194 -646.948535 -0.00000596 down 3.590e-07 P1 (1)
2800/2 -7.484038 0.361786 2804.461865 15.848959 -27.973777 -0.00000255 down 9.180e-09 P1 (1)
2800/3 -7.458663 0.364264 2823.675000 16.021800 -1051.753743 -0.00000451 down 3.470e-07 P1 (1)
2800/4 -7.427149 0.357277 2769.507690 15.913561 -1980.278711 -0.00000209 down 9.740e-07 P1 (1)
3200/1 -7.348821 0.414000 3209.209750 15.819258 418.895928 -0.00000407 down 4.920e-06 P1 (1)
3200/2 -7.397427 0.416103 3225.511530 15.854696 -1895.507420 -0.00001227 down 1.310e-06 P1 (1)
3200/3 -7.345527 0.410553 3182.487990 15.752332 785.746074 -0.00000924 down 1.160e-06 P1 (1)
3200/4 -7.350814 0.410000 3178.206510 15.883202 4022.423524 -0.00000557 down 1.970e-06 P1 (1)
3600/1 -7.243583 0.469427 3638.863745 16.355376 -3432.713853 -0.00000248 down 6.700e-06 P1 (1)
3600/2 -7.248525 0.467725 3625.672485 16.306736 2376.524375 -0.00001068 down 4.130e-06 P1 (1)
3600/3 -7.234475 0.469192 3637.043575 16.376925 -10629.428035 -0.00000692 down 2.110e-06 P1 (1)
3600/4 -7.244403 0.467072 3620.610145 16.175188 -738.602284 -0.00000064 down 5.500e-06 P1 (1)
3800/1 -7.141012 0.487379 3778.020375 16.492379 1541.524447 0.00000072 up 7.550e-06 P1 (1)
3800/2 -7.194215 0.483893 3751.002055 16.668193 -910.649355 -0.00000209 down 5.630e-06 P1 (1)
3800/3 -7.204711 0.489724 3796.201855 16.493489 -8495.152631 -0.00000375 down 3.590e-06 P1 (1)
3800/4 -7.138081 0.484843 3758.363380 16.756813 6610.881070 -0.00000031 down 1.720e-05 P1 (1)
4000/1 -7.102896 0.514570 3988.801045 16.858075 3015.821995 -0.00000855 down 1.730e-05 P1 (1)
4000/2 -7.059818 0.517249 4009.570960 16.773395 788.162687 0.00000631 up 2.680e-05 P1 (1)
4000/3 -7.057525 0.517338 4010.259490 16.723014 1721.292076 -0.00000337 down 2.380e-05 P1 (1)
4000/4 -7.085187 0.516042 4000.211905 16.818366 3773.279313 -0.00000795 down 1.830e-05 P1 (1)
500/1 -7.846753 0.064765 502.041243 16.453478 -3610.586319 -0.00000007 down 1.380e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.80 K
Uncertainty = 126.27 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 59
Total wall time = 27:19:07
Total seconds = 98347
Total GPU hours = 27.32
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3349.804084930901
STD_LMP = 126.26648165890971
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.38937686
PBE_energy_eV_per_atom = -7.40054122
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.27661146
PBE_energy_eV_per_atom = -7.29135104
DH_LMP_raw_PBE = 0.11276540 eV/atom
DH_LMP_PBE = -0.00695289 eV/atom
DH_PBE = -0.01052811 eV/atom
Cp_solid_PBE = 2.02168724e-04 eV/atom/K
Cp_liquid_PBE = 3.29912585e-04 eV/atom/K
Cp_avg_PBE = 2.66040654e-04 eV/atom/K
DeltaT_PBE = 450.00 K
DH_raw_PBE = 0.10919018 eV/atom
MT_PBE = 5072.29363580 K
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986583999999990 0.7500000000000000 Si 0.1986583999999990 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000001 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000001 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.