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:
-3.8687179999999999 5.9147399600000004 7.9043203200000001
8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005
4.7178572200000000 8.9033751599999995 -5.6521472999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.603 10.603 11.553 85.192 94.808 85.022
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002
6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002
6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002
In SUPER-cell, number of atoms: 64 32 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -8458.648270
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21144.712300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6121.748750
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8458.648270
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1244.503197
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 21509.633100
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35829.548800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -7924.999790
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21509.633100
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6835.569250
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 78733.374700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = 29363.921400
New scale = 1.02375
==============================
Iteration 3
Current scale = 1.02375
Pressure = -16197.272520
Step reduced to 0.005
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = 5394.707280
Step reduced to 0.0025
New scale = 1.02125
==============================
Iteration 5
Current scale = 1.02125
Pressure = -4868.322810
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 52601.141000
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = 14909.790800
New scale = 1.04125
==============================
Iteration 3
Current scale = 1.04125
Pressure = -16361.192200
Step reduced to 0.005
New scale = 1.0362500000000001
==============================
Iteration 4
Current scale = 1.0362500000000001
Pressure = 4012.628440
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7232.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7250.7484430577260
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -29909.135500
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -15331.772950
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 4287.609483
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6965.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6969.0808971395327
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -14866.290687
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -389.856733
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6712.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6706.3098418295785
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -4575.232956
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -4674.536195
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -8043.148010
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 12755.392790
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 2514.856512
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -2622.561090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -3887.315372
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -4506.865110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1875.87 K
Uncertainty = 1070.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1875.8724532639999 1071.3594259981678
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 2 2 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 3354.097053
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -3036.621071
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 3745.994474
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1838.74 K
Uncertainty = 6711.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1838.7404000000001 6706.6560337891024
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 2 2 4
2000 0 4 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -6452.107490
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = 15288.380100
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 1731.616482
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1830.86 K
Uncertainty = 6270.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1830.8628348399998 6266.5200414247247
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 2 2 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = -62.184791
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 11324.289250
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -24910.426800
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = -6371.700059
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Pressure = 11316.088180
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 5
Current scale = 1.0262500000000006
Pressure = 2612.132303
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = 3807.102051
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 0 | 3
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1892.72 K
Uncertainty = 189.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1893.3552508391690 190.42641395673431
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 0 3
1750 3 1 4
1875 2 2 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = 4810.472636
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1868.66 K
Uncertainty = 109.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1868.4303651926441 110.15885291458750
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 0 4 4
current fit
1 1868.4303651926441 110.15885291458750
possibilities:
current fit
1 1867.5390027567214 108.22137729512185
possibilities:
500.00000000000000 2 0 2
1 1868.8352391383187 109.36585337581367
1000.0000000000000 2 0 2
1 1865.4049717323453 101.15420526664869
1000.0000000000000 2 0 2
1 1865.9165832768315 102.75916426794733
1500.0000000000000 2 0 2
1 1862.1855158469716 88.282947328537077
1500.0000000000000 2 0 2
1 1861.0506307245403 86.720952566021523
1625.0000000000000 8 0 8
1 1857.4751303149631 62.010209965771217
1625.0000000000000 7 1 8
1 1822.3784424989251 4063.0595077302241
1750.0000000000000 6 2 8
1 1873.4470149999565 116.29621010577431
1750.0000000000000 6 2 8
1 1873.3822826008031 116.35925615823041
1875.0000000000000 4 4 8
1 1875.8375670271682 100.30094321529731
1875.0000000000000 3 5 8
1 1833.4073785452824 55.028932355572103
2000.0000000000000 0 8 8
1 1831.4611780160440 45.596331154807302
750.00000000000000 4 0 4
1 1865.9195867486403 103.04137586003171
1250.0000000000000 4 0 4
1 1858.4612060257584 80.922572281167419
1562.5000000000000 4 0 4
1 1855.8433118090934 65.222539973450196
1687.5000000000000 3 1 4
1 1911.9218773445200 239.25802718282333
1812.5000000000000 2 2 4
1 1855.0726557830953 93.780050949157257
1937.5000000000000 1 3 4
1 1848.3075232612657 59.901565182070115
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -1169.463577
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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 | 2 | 0 | 2
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1861.69 K
Uncertainty = 88.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1861.4735775665386 87.846952069359432
500 1 0 1
1000 1 0 1
1500 2 0 2
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 0 4 4
current fit
1 1861.4735775665386 87.846952069359432
possibilities:
current fit
1 1861.7201247267192 88.169043000395249
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 -7.597101 0.130107 1011.824564 13.866348 -2932.450583 -0.00000003 down 6.930e-10
1500/1 -7.395161 0.190156 1478.816255 14.227836 11106.308940 -0.00000502 down 1.020e-07
1500/2 -7.383874 0.192924 1500.342595 14.209512 15766.217500 -0.00000862 down 6.300e-08
1625/1 -7.304641 0.211729 1646.586535 14.693405 -758.507274 -0.00000615 down 6.230e-07
1625/2 -7.324271 0.205518 1598.282885 14.500331 5691.795716 -0.00000771 down 9.900e-07
1625/3 -7.266158 0.210827 1639.567260 14.811281 -794.179110 -0.00000299 down 2.870e-06
1625/4 -7.278850 0.210556 1637.462055 14.681290 11790.108620 -0.00000166 down 2.690e-06
1750/1 -7.261110 0.226563 1761.941415 14.794217 3535.182045 -0.00000430 down 2.520e-06
1750/2 -7.228615 0.226579 1762.066480 14.954921 1954.233585 -0.00000133 down 1.220e-06
1750/3 -7.307233 0.227776 1771.380785 14.604075 5836.092590 -0.00000614 down 5.230e-07
1750/4 -7.331309 0.227672 1770.566025 14.471815 9218.667783 -0.00001229 down 5.820e-06
1875/1 -7.221310 0.241320 1876.708820 14.946919 4308.232421 -0.00000537 down 2.270e-06
1875/2 -7.239710 0.241613 1878.983140 14.914384 -2034.179893 -0.00000248 down 2.360e-06
1875/3 -7.199086 0.242276 1884.145345 15.014539 6229.480903 0.00000223 up 1.010e-05
1875/4 -7.206518 0.239490 1862.474415 15.028984 -1097.617484 -0.00000181 down 5.390e-06
2000/1 -7.140194 0.257177 2000.020850 15.296434 -392.533492 -0.00000547 down 7.950e-06
2000/2 -7.116678 0.254271 1977.428070 15.385711 2154.161092 -0.00000131 down 1.580e-05
2000/3 -7.112309 0.258442 2009.865720 15.391213 209.951509 0.00000044 up 1.630e-05
2000/4 -7.169522 0.257585 2003.194450 15.151130 1928.607779 -0.00000529 down 6.490e-06
500/1 -7.663942 0.064166 499.011931 13.696968 267.121162 0.00000003 up 7.180e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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 | 2 | 0 | 2
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1861.82 K
Uncertainty = 88.82 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 66
Total wall time = 38:48:35
Total seconds = 139715
Total GPU hours = 38.81
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1861.824978023747
STD_LMP = 88.81603840713316
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.24687042
PBE_energy_eV_per_atom = -7.22711251
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.24991406
PBE_energy_eV_per_atom = -7.23312056
DH_LMP_raw_PBE = -0.00304365 eV/atom
DH_LMP_PBE = -0.02013793 eV/atom
DH_PBE = -0.02310234 eV/atom
Cp_solid_PBE = 3.41885724e-04 eV/atom/K
Cp_liquid_PBE = 8.79548437e-04 eV/atom/K
Cp_avg_PBE = 5.12828587e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = -0.00600805 eV/atom
MT_PBE = 2135.89499037 K
Si2 Mo1 1.0 2.9982396200000001 -0.0000000000000000 -1.1304294600000000 -0.4262073400000000 2.9677917200000001 -1.1304294600000000 -0.0090318500000000 -0.0104217400000000 4.5173748900000001 Si Mo 2 1 direct 0.6645696300000000 0.6645696300000000 0.3291412600000000 Si 0.3354303700000000 0.3354303700000000 0.6708587400000000 Si -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Mo
No output files have been received yet.