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:
-9.8299319999999994 2.0000000000000000E-008 5.4313011400000004
4.9149650400000002 -8.5129722000000001 5.4313011400000004
4.9149669599999992 8.5129721800000002 5.4313011400000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.231 11.231 11.231 98.579 98.579 98.579
In UNIT-cell, number of atoms: 3 6 total: 9
Inverse Matrix is:
-6.7820069016415033E-002 3.3910034388707412E-002 3.3910034627707614E-002
7.6480064496946227E-009 -5.8733897091896053E-002 5.8733889443889603E-002
6.1372648052678822E-002 6.1372648052678828E-002 6.1372648052678828E-002
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [36, 72]
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 = 27006.950300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12069.126840
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7532.274148
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -27183.372789
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -9381.878013
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 7495.922570
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -23297.833590
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -6414.769660
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 7495.851310
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -1132.382180
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 7755.898420
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -27985.105430
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -11238.878117
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 7772.424990
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -888.807210
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -1767.842720
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 6621.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.2189952953931
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -10986.929170
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 13631.646290
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 17191.851184
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 2492.567834
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 9718.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9743.6279395366837
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 14306.780350
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -2249.178318
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 14269.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14297.537284164049
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -1709.700286
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 14406.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14453.873139841642
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 7542.095829
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -18250.129619
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -3761.640081
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -4714.129530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -7756.197671
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 7238.711210
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -5235.063864
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = -1695.189690
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 11323.089740
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -6281.068374
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -13306.545271
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = -3996.217014
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -7449.491270
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = -1088.147370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 11124.986890
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -2001.259170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 10177.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3223.1057445038650 10196.017394753084
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 16399.149450
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 10594.356850
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -16250.161130
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = -6286.436270
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = -8181.059183
New scale = 1.040000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 7982.337030
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -15645.145810
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 4050.650740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -1530.238440
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 12147.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3382.0780989649998 12154.741090599598
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: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 18690.499870
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = 1794.310039
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 12045.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3396.3620909961596 12019.472071952961
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: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 9603.984020
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -5215.421720
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = -10472.113219
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = -10208.345452
New scale = 1.0500000000000014
==============================
Iteration 5
Current scale = 1.0500000000000014
Pressure = 6441.247000
Step reduced to 0.0025
New scale = 1.0525000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0525000000000013
==============================
Iteration 1
Current scale = 1.0525000000000013
Pressure = -1892.091450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0525000000000013
==============================
Iteration 1
Current scale = 1.0525000000000013
Pressure = 8634.527380
New scale = 1.0625000000000013
==============================
Iteration 2
Current scale = 1.0625000000000013
Pressure = 6804.045180
New scale = 1.0725000000000013
==============================
Iteration 3
Current scale = 1.0725000000000013
Pressure = -3884.027346
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
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 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3466.47 K
Uncertainty = 14055.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3466.4652608960000 14086.010720391103
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 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: 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 4400.0000000000000 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
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0725000000000013
==============================
Iteration 1
Current scale = 1.0725000000000013
Pressure = -298.765490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 1 | 3 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3463.36 K
Uncertainty = 11762.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3463.3589276974271 11783.916121776863
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 1 3 4
4400 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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 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
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0725000000000013
==============================
Iteration 1
Current scale = 1.0725000000000013
Pressure = -2884.203210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0725000000000013
==============================
Iteration 1
Current scale = 1.0725000000000013
Pressure = -3730.012370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0725000000000013
==============================
Iteration 1
Current scale = 1.0725000000000013
Pressure = 11018.130621
New scale = 1.0825000000000014
==============================
Iteration 2
Current scale = 1.0825000000000014
Pressure = -2674.138660
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
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 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3465.87 K
Uncertainty = 212.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3464.6864544212008 212.67915831744702
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 1 3 4
4400 0 4 4
current fit
1 3464.6864544212008 212.67915831744702
possibilities:
current fit
1 3465.6056146449364 212.47924033148345
possibilities:
500.00000000000000 2 0 2
1 3465.2800239399994 211.76449697623903
1000.0000000000000 2 0 2
1 3464.9673912097501 212.53378551492261
1000.0000000000000 2 0 2
1 3465.9465861473914 211.45966858719532
1500.0000000000000 2 0 2
1 3465.4612863023031 211.23370595241497
1500.0000000000000 2 0 2
1 3465.3210320374565 210.47732927083797
2000.0000000000000 2 0 2
1 3466.7487641315120 207.85477735194331
2000.0000000000000 2 0 2
1 3467.1506979462019 208.78767836508044
2800.0000000000000 8 0 8
1 3496.1245425755151 173.48506843773083
2800.0000000000000 7 1 8
1 3426.9327827811048 260.96573624566133
3200.0000000000000 6 2 8
1 3482.6972366695436 189.92216014219846
3200.0000000000000 5 3 8
1 3396.0563053392284 213.54882989734864
3600.0000000000000 2 6 8
1 3413.4291910388338 179.50341470362113
3600.0000000000000 4 4 8
1 3599.6065514728425 232.83391031727083
4000.0000000000000 2 6 8
1 3473.4249616716666 204.66208406743974
4000.0000000000000 1 7 8
1 3410.4154173763454 165.23966299248954
4400.0000000000000 0 8 8
1 3436.3369715739577 171.62056065764529
750.00000000000000 4 0 4
1 3463.7352007135328 211.43854930768236
1250.0000000000000 4 0 4
1 3465.0484795465140 210.88045754252937
1750.0000000000000 4 0 4
1 3467.0776416153244 204.06549791650727
2400.0000000000000 4 0 4
1 3475.8162863749426 189.14131612108329
3000.0000000000000 3 1 4
1 3446.4469221975260 214.67825102914631
3400.0000000000000 2 2 4
1 3447.9658135997533 191.57626584026320
3800.0000000000000 1 3 4
1 3450.5232045693642 187.84109764863408
4200.0000000000000 0 4 4
1 3426.3873482164004 168.57189104359043
=== 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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 8 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
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0725000000000013
==============================
Iteration 1
Current scale = 1.0725000000000013
Pressure = -10581.235680
Step reduced to 0.005
New scale = 1.0675000000000014
==============================
Iteration 2
Current scale = 1.0675000000000014
Pressure = 6715.880044
Step reduced to 0.0025
New scale = 1.0700000000000014
==============================
Iteration 3
Current scale = 1.0700000000000014
Pressure = -14925.117150
Step reduced to 0.00125
New scale = 1.0687500000000014
==============================
Iteration 4
Current scale = 1.0687500000000014
Pressure = -5073.907740
New scale = 1.0675000000000014
==============================
Iteration 5
Current scale = 1.0675000000000014
Pressure = -8847.361200
New scale = 1.0662500000000015
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0662500000000015
==============================
Iteration 1
Current scale = 1.0662500000000015
Pressure = 5235.108240
New scale = 1.0762500000000015
==============================
Iteration 2
Current scale = 1.0762500000000015
Pressure = -2206.820540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0762500000000015
==============================
Iteration 1
Current scale = 1.0762500000000015
Pressure = 2351.768630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0762500000000015
==============================
Iteration 1
Current scale = 1.0762500000000015
Pressure = -10372.894099
Step reduced to 0.005
New scale = 1.0712500000000016
==============================
Iteration 2
Current scale = 1.0712500000000016
Pressure = 9610.631600
Step reduced to 0.0025
New scale = 1.0737500000000015
==============================
Iteration 3
Current scale = 1.0737500000000015
Pressure = -8547.607900
Step reduced to 0.00125
New scale = 1.0725000000000016
==============================
Iteration 4
Current scale = 1.0725000000000016
Pressure = -2309.644970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 15
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 | 1 | 7 | 8
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3411.14 K
Uncertainty = 163.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3411.4348637426074 164.30609545973508
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 1 7 8
4400 0 4 4
current fit
1 3411.4348637426074 164.30609545973508
possibilities:
current fit
1 3411.7267291767166 164.31213440503333
possibilities:
500.00000000000000 2 0 2
1 3410.9598841109710 164.28188772601126
1000.0000000000000 2 0 2
1 3411.0707915058197 164.89357635047915
1000.0000000000000 2 0 2
1 3411.4210447277892 164.58842484145040
1500.0000000000000 2 0 2
1 3411.5522332971041 164.37804914412933
1500.0000000000000 2 0 2
1 3411.9858120693348 163.46472524736575
2000.0000000000000 2 0 2
1 3412.8284311217017 162.73546824623710
2000.0000000000000 2 0 2
1 3412.9218386561074 162.24101317183522
2800.0000000000000 8 0 8
1 3443.5811508793336 139.50442887096483
2800.0000000000000 7 1 8
1 3334.3323837850176 173.90205022341695
3200.0000000000000 6 2 8
1 3423.8191313289481 138.29914592869156
3200.0000000000000 5 3 8
1 3343.6067820018907 153.60048306878062
3600.0000000000000 2 6 8
1 3387.2970448305582 150.76798468289323
3600.0000000000000 3 5 8
1 3452.0213217937553 152.22736283374081
4000.0000000000000 2 14 16
1 3408.1859003067148 159.03018011705555
4000.0000000000000 2 14 16
1 3407.5041335288320 159.26242661618812
4400.0000000000000 0 8 8
1 3405.8348210302061 153.17356920555443
750.00000000000000 4 0 4
1 3411.4706608714805 164.43326915630655
1250.0000000000000 4 0 4
1 3411.2501681353397 164.03268571050859
1750.0000000000000 4 0 4
1 3412.3300726571388 162.18021684744369
2400.0000000000000 4 0 4
1 3422.7798306870181 152.43735201530498
3000.0000000000000 3 1 4
1 3376.2482391238259 153.11097844794133
3400.0000000000000 2 2 4
1 3404.9450791732938 144.30354042244252
3800.0000000000000 1 3 4
1 3418.7755625214468 160.97955994937163
4200.0000000000000 0 4 4
1 3400.6103824754632 151.41002752477058
=== 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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 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
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -3018.927730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -11453.053400
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = 466.797590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 1885.522404
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 7648.180550
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -13166.457170
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = -723.520850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 17
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
3600 | 1 | 3 | 4
4000 | 1 | 7 | 8
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3342.19 K
Uncertainty = 153.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3343.8353673367387 153.69572410311207
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 5 3 8
3600 1 3 4
4000 1 7 8
4400 0 4 4
current fit
1 3343.8353673367387 153.69572410311207
possibilities:
current fit
1 3341.8187132229496 153.99950768425987
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 -7.772047 0.128202 996.425379 13.750765 2595.410622 -0.00000026 down 3.460e-07
1500/1 -7.706593 0.193492 1503.882840 13.729458 2234.059013 0.00000029 up 2.140e-07
2000/1 -7.636689 0.256294 1991.996725 13.713625 3997.469981 0.00000141 up 1.870e-07
2800/1 -7.443467 0.355705 2764.649860 13.992022 -5586.554300 -0.00000147 down 9.200e-08
2800/2 -7.492328 0.362660 2818.708935 13.648377 4313.382322 -0.00000056 down 8.060e-08
2800/3 -7.469871 0.366131 2845.684480 13.899696 6000.354865 -0.00000468 down 1.350e-06
2800/4 -7.451271 0.360720 2803.632635 14.131500 3708.783700 -0.00000130 down 3.320e-07
3200/1 -7.335687 0.409745 3184.667010 14.864446 312.386024 -0.00000484 down 4.200e-06
3200/2 -7.351275 0.411443 3197.862735 14.777445 11198.522513 -0.00000444 down 6.800e-07
3200/3 -7.394274 0.407586 3167.888305 14.010060 3396.052403 -0.00000099 down 3.000e-06
3200/4 -7.379811 0.409790 3185.022130 14.671629 10852.499389 -0.00000031 down 3.410e-07
3200/5 -7.367530 0.406064 3156.062490 15.116694 5611.378665 -0.00000837 down 3.560e-07
3200/6 -7.337073 0.416234 3235.107490 14.530649 15897.408165 -0.00000842 down 8.330e-06
3200/7 -7.338656 0.410670 3191.856950 14.666749 7567.050937 0.00000156 up 3.970e-06
3200/8 -7.346897 0.410212 3188.298050 14.956613 -1785.196040 -0.00001150 down 2.670e-06
3600/1 -7.260334 0.456541 3548.383750 14.794584 13968.522856 -0.00000465 down 6.330e-06
3600/2 -7.253089 0.459997 3575.246125 15.068330 7315.402063 -0.00000667 down 4.860e-07
3600/3 -7.228167 0.467536 3633.838690 15.409138 1667.150095 -0.00001465 down 3.940e-06
3600/4 -7.225813 0.469172 3646.551010 15.036151 8292.206651 0.00000234 up 1.070e-05
4000/1 -7.132819 0.512329 3981.988385 15.710286 4402.465966 -0.00002293 down 2.690e-05
4000/2 -7.164140 0.518874 4032.854135 15.578740 8351.661580 -0.00000869 down 1.150e-06
4000/3 -7.136514 0.508753 3954.191635 15.567519 6920.673096 -0.00001661 down 1.880e-05
4000/4 -7.119579 0.522413 4060.357995 15.973421 18115.644420 -0.00000300 down 1.450e-05
4000/5 -7.093023 0.509495 3959.957085 16.109580 211.910905 -0.00000320 down 1.940e-05
4000/6 -7.059896 0.518517 4030.077385 16.268702 6722.068563 -0.00000154 down 3.150e-05
4000/7 -7.050515 0.503558 3913.817275 16.328980 1940.009494 0.00000183 up 1.320e-05
4000/8 -7.119880 0.514194 3996.479995 16.029854 11997.366770 -0.00000979 down 3.250e-05
4400/1 -6.948117 0.558200 4338.510415 16.157707 10022.258365 0.00000158 up 3.420e-05
4400/2 -6.921983 0.563025 4376.008410 16.395737 7507.002085 0.00000114 up 4.950e-05
4400/3 -6.939132 0.556434 4324.779950 16.226576 2269.134695 -0.00000026 down 4.420e-05
4400/4 -6.895940 0.558223 4338.684145 16.620908 8785.935359 0.00000368 up 7.630e-05
500/1 -7.836494 0.063921 496.812877 13.783043 4841.929513 -0.00000005 down 7.690e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 17
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
3600 | 1 | 3 | 4
4000 | 1 | 7 | 8
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3343.00 K
Uncertainty = 153.49 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/cost_table.out
Collected 115 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 115
Total wall time = 27:11:47
Total seconds = 97907
Total GPU hours = 27.20
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3343.000068081382
STD_LMP = 153.4867255025155
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.38356380
PBE_energy_eV_per_atom = -7.39660624
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.34538395
PBE_energy_eV_per_atom = -7.35857025
DH_LMP_raw_PBE = 0.03817985 eV/atom
DH_LMP_PBE = 0.03817985 eV/atom
DH_PBE = 0.03803600 eV/atom
Cp_solid_PBE = 1.93759815e-04 eV/atom/K
Cp_liquid_PBE = 3.60084496e-04 eV/atom/K
Cp_avg_PBE = 2.76922156e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.03803600 eV/atom
MT_PBE = 3330.40483111 K
Si3 O6 1.0 4.9149659999999997 -0.0000000100000000 0.0000000000000000 -2.4574825200000001 4.2564861000000001 -0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4313011400000004 Si O 3 6 direct 0.5310885900000000 0.5310885900000000 0.0000000000000000 Si -0.0000000000000000 0.4689114100000000 0.6666670000000000 Si 0.4689114100000000 -0.0000000000000000 0.3333330000000000 Si 0.2692231100000000 0.4133942900000000 0.7848909800000000 O 0.5866057100000001 0.8558278200000000 0.1182249800000000 O 0.1441721800000000 0.7307768900000000 0.4515579800000000 O 0.4133942900000000 0.2692231100000000 0.2151090200000000 O 0.7307768900000000 0.1441721800000000 0.5484420200000000 O 0.8558278200000000 0.5866057100000001 0.8817750200000000 O
No output files have been received yet.