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:
9.2755951900000007 1.0000000000000000E-008 6.5588370800000009
-4.6377975800000000 8.0329003300000004 6.5588370800000009
-4.6377975899999999 -8.0329003199999995 6.5588350399999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.360 11.360 11.360 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.1873191847093287E-002 -3.5936601534609043E-002 -3.5936601489872280E-002
-6.4980053407713359E-009 6.2244012512531664E-002 -6.2244025374332081E-002
5.0822022768273148E-002 5.0822022814588044E-002 5.0822022941122737E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 5925.074030
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20061.147500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7484.380940
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5925.033810
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -867.421321
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 16454.613920
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -2453.206316
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 14175.309240
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -6529.865046
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 6102.434684
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -2842.452353
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 14134.642570
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 5209.106604
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -2285.254981
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/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 = 6616.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.1629627671064
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 11655.439990
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 8018.260732
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -4567.727416
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10811.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10805.023004729279
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 7414.079130
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -4816.898843
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10848.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10867.762970745234
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -13287.094100
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -1923.653407
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 4582.850243
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5874.129561
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -8360.889276
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -11079.441055
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 3199.532500
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -957.075096
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -9178.709950
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 446.971110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1388.126020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2298.63 K
Uncertainty = 10264.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2298.6313610000002 10225.549270104017
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -10083.746420
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -5836.129400
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 5315.955790
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -2131.475982
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 3299.096770
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -1897.244700
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 2 | 2 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2219.79 K
Uncertainty = 10281.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2219.7918707999997 10251.156783253264
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 2 2 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -5554.822501
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -940.330010
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 5439.589420
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -8168.499136
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 2449.597140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 3602.699380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 13.917578
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 3621.968650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5859.281260
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 2625.740730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 2551.531020
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 9
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 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2279.00 K
Uncertainty = 2363.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2278.9972142033998 2350.2367363013577
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 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
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 951.314912
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 1045.077335
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -3852.854594
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2357.49 K
Uncertainty = 207.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2357.3935952595307 208.81374150857806
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 0 1 1
current fit
1 2357.3935952595307 208.81374150857806
possibilities:
current fit
1 2357.2622778688728 207.87662922633507
possibilities:
500.00000000000000 2 0 2
1 2356.7177395878634 206.17905118649909
1000.0000000000000 2 0 2
1 2355.0865657244826 201.45963698934821
1000.0000000000000 2 0 2
1 2354.6100309070025 202.31440814252244
1500.0000000000000 2 0 2
1 2348.9958302875225 185.82801365531526
1500.0000000000000 2 0 2
1 2347.8700865467936 183.64701130147805
1750.0000000000000 2 0 2
1 2346.7064777948285 177.31088027881734
1750.0000000000000 2 0 2
1 2347.5334555760051 177.83021235159279
1875.0000000000000 8 0 8
1 2338.9360946032621 135.99269268701661
1875.0000000000000 7 1 8
1 2257.1137514675197 775.39841782086910
2000.0000000000000 6 2 8
1 2375.6669756233250 276.45803708667989
2000.0000000000000 7 1 8
1 2349.7155652540778 134.65635082418598
2200.0000000000000 6 2 8
1 2383.3058607962798 213.96023658576112
2200.0000000000000 5 3 8
1 2327.0243058737774 184.16380883841205
2400.0000000000000 4 4 8
1 2379.6250535717745 202.24125124833930
2400.0000000000000 3 5 8
1 2295.1807838324830 111.58980648965664
2600.0000000000000 0 8 8
1 2273.4996329574583 89.645496519587468
2600.0000000000000 2 6 8
1 2355.3791742366079 710.71534128209100
2800.0000000000000 0 2 2
1 2319.9442879567641 134.78684890070770
750.00000000000000 4 0 4
1 2355.3490770158519 202.11655468265874
1250.0000000000000 4 0 4
1 2343.4439591089977 172.40694535624215
1625.0000000000000 4 0 4
1 2336.4547540423005 149.16264701195414
1812.5000000000000 4 0 4
1 2337.3501002916573 138.37403253767076
1937.5000000000000 3 1 4
1 2419.9572757874435 396.65594766602015
2100.0000000000000 3 1 4
1 2362.8795640758894 214.34050753829132
2300.0000000000000 2 2 4
1 2344.8617914988754 171.75388432054572
2500.0000000000000 1 3 4
1 2315.1607143420683 119.23887723132145
2700.0000000000000 0 4 4
1 2282.3710271094287 93.278597356599164
=== 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
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 2 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 2
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -3061.598573
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2318.46 K
Uncertainty = 134.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.8164006791576 134.57136514409095
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 0 2 2
current fit
1 2318.8164006791576 134.57136514409095
possibilities:
current fit
1 2319.6662799986943 134.96414522510096
possibilities:
500.00000000000000 2 0 2
1 2318.9493644886034 133.66936263867245
1000.0000000000000 2 0 2
1 2318.4088307565344 133.21802865756058
1000.0000000000000 2 0 2
1 2319.0095305543600 133.93868774215710
1500.0000000000000 2 0 2
1 2317.3173787363212 129.95753479338128
1500.0000000000000 2 0 2
1 2317.7326794361729 130.77777098456062
1750.0000000000000 2 0 2
1 2318.2694447911649 126.89972426040337
1750.0000000000000 2 0 2
1 2318.2718005183719 126.38476458152401
1875.0000000000000 8 0 8
1 2320.6258988883324 110.89615897237717
1875.0000000000000 7 1 8
1 2331.0219352776007 214.84810533848074
2000.0000000000000 6 2 8
1 2314.6332742539093 153.09899559288436
2000.0000000000000 7 1 8
1 2331.2624706134393 108.68418033604490
2200.0000000000000 6 2 8
1 2340.0790801129388 129.84060049290164
2200.0000000000000 5 3 8
1 2294.7186465688137 123.44043244539424
2400.0000000000000 4 4 8
1 2342.6354566846990 129.86709024862287
2400.0000000000000 3 5 8
1 2285.8017173799890 98.378279680234755
2600.0000000000000 0 8 8
1 2270.1904245006472 87.039880108667575
2600.0000000000000 2 6 8
1 2413.0577675085233 218.43412493247527
2800.0000000000000 0 4 4
1 2294.3078547098639 101.69240572283020
750.00000000000000 4 0 4
1 2318.6605694267432 133.17434347538261
1250.0000000000000 4 0 4
1 2316.6956203021628 128.99277996491327
1625.0000000000000 4 0 4
1 2314.9248103504920 118.23402000443096
1812.5000000000000 4 0 4
1 2318.3056333202194 112.91851007645323
1937.5000000000000 3 1 4
1 2318.9612903613324 175.83808516057616
2100.0000000000000 3 1 4
1 2320.9736999312281 132.58431083611177
2300.0000000000000 2 2 4
1 2315.8241769132965 118.00964120285214
2500.0000000000000 1 3 4
1 2303.8652104343746 104.28554540832783
2700.0000000000000 0 4 4
1 2277.7998079176964 89.598277624201216
=== 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
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -8672.263384
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -424.563059
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 654.527766
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2294.37 K
Uncertainty = 102.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2294.2123262431001 101.83215485600653
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 0 4 4
current fit
1 2294.2123262431001 101.83215485600653
possibilities:
current fit
1 2294.0374516838110 102.42227705283094
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 -8.258979 0.127007 988.751985 19.196128 1285.161353 -0.00000078 down 2.980e-08 P1 (1)
1500/1 -8.177006 0.193135 1503.552290 19.547158 1117.439016 -0.00000498 down 1.270e-07 P1 (1)
1750/1 -8.051380 0.229401 1785.884570 20.484610 -3791.116101 -0.00000062 down 6.680e-07 P1 (1)
1875/1 -8.118907 0.244549 1903.812705 19.916222 1196.777873 -0.00001016 down 1.540e-07 P1 (1)
1875/2 -8.115626 0.240381 1871.362050 20.088104 -5392.636692 -0.00001424 down 9.690e-08 P1 (1)
1875/3 -8.092231 0.245060 1907.792410 20.030815 -965.583827 -0.00000714 down 1.770e-07 P1 (1)
1875/4 -8.101298 0.240169 1869.710475 19.931689 2974.552255 -0.00000671 down 4.330e-07 P1 (1)
2000/1 -8.043496 0.257434 2004.118645 20.187203 2404.517850 -0.00000827 down 1.190e-07 P1 (1)
2000/2 -8.012005 0.257038 2001.039665 20.961755 -12900.212335 -0.00001637 down 3.410e-07 P1 (1)
2000/3 -7.973546 0.258134 2009.571395 21.000392 -7982.926640 -0.00000447 down 6.170e-06 P1 (1)
2000/4 -7.977692 0.251135 1955.083505 20.856691 -2533.206679 0.00000070 up 1.910e-06 P1 (1)
2200/1 -7.847919 0.278954 2171.651835 21.502739 64.743931 0.00000908 up 3.570e-05 P1 (1)
2200/2 -7.964701 0.282888 2202.277405 21.016997 -7423.428228 -0.00000432 down 1.640e-07 P1 (1)
2200/3 -7.927332 0.278378 2167.166930 21.297592 -10975.819466 -0.00000145 down 1.060e-06 P1 (1)
2200/4 -7.945955 0.282826 2201.799430 21.332622 -8225.895290 -0.00000623 down 4.880e-07 P1 (1)
2400/1 -7.799185 0.306540 2386.414410 21.805234 -3110.865460 0.00000212 up 3.550e-05 P1 (1)
2400/2 -7.902068 0.307923 2397.178500 21.190936 -3473.402345 -0.00000558 down 1.600e-07 P1 (1)
2400/3 -7.923970 0.314878 2451.325885 21.021229 -683.106399 -0.00000470 down 1.000e-06 P1 (1)
2400/4 -7.814027 0.307377 2392.928320 21.612705 1818.249014 0.00000005 up 2.860e-05 P1 (1)
2600/1 -7.766860 0.328904 2560.511545 22.050669 -726.673145 0.00000265 up 4.860e-05 P1 (1)
2600/2 -7.775755 0.336358 2618.542875 22.174121 -1438.766937 0.00000251 up 5.080e-05 P1 (1)
2600/3 -7.763285 0.334572 2604.641840 22.447892 -2996.746209 0.00000120 up 5.200e-05 P1 (1)
2600/4 -7.776570 0.336519 2619.796595 22.213038 625.582809 -0.00000189 down 5.070e-05 P1 (1)
2800/1 -7.717497 0.355616 2768.464725 22.521414 -4126.873847 0.00000480 up 6.100e-05 P1 (1)
2800/2 -7.734317 0.357596 2783.879345 22.467394 5437.361023 -0.00000063 down 5.520e-05 P1 (1)
2800/3 -7.730043 0.357141 2780.336770 22.587072 1138.826449 0.00000330 up 5.430e-05 P1 (1)
2800/4 -7.740827 0.366082 2849.944345 22.356314 615.557600 -0.00000293 down 1.580e-05 P1 (1)
500/1 -8.346793 0.064423 501.533854 18.794445 114.781015 0.00000038 up 5.370e-09 Ia-3 (206)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2294.06 K
Uncertainty = 102.34 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/cost_table.out
Collected 82 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 82
Total wall time = 16:53:29
Total seconds = 60809
Total GPU hours = 16.89
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2294.0629810486116
STD_LMP = 102.33958776736215
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.93827563
PBE_energy_eV_per_atom = -7.92650152
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.82670042
PBE_energy_eV_per_atom = -7.81587437
DH_LMP_raw_PBE = 0.11157521 eV/atom
DH_LMP_PBE = 0.09648088 eV/atom
DH_PBE = 0.09553283 eV/atom
Cp_solid_PBE = 2.32269354e-04 eV/atom/K
Cp_liquid_PBE = 3.33767812e-04 eV/atom/K
Cp_avg_PBE = 2.83018583e-04 eV/atom/K
DeltaT_PBE = 53.33 K
DH_raw_PBE = 0.11062715 eV/atom
MT_PBE = 2271.52064404 K
La16 O24 1.0 9.2755951799999998 -0.0000000000000000 -3.2794175200000000 -4.6377975899999999 8.0329003199999995 -3.2794175200000000 0.0000000100000000 0.0000000100000000 9.8382546000000008 La O 16 24 direct 0.2500000000000000 0.7215195500000000 0.4715195500000000 La 0.0284804500000000 0.7500000000000000 0.7784804500000000 La 0.7784804500000000 0.0284804500000000 0.7500000000000000 La 0.4715195500000000 0.2500000000000000 0.7215195500000000 La 0.7215195500000000 0.4715195500000000 0.2500000000000000 La 0.7500000000000000 0.7784804500000000 0.0284804500000000 La 0.7500000000000000 0.2784804500000000 0.5284804500000000 La 0.9715195500000000 0.2500000000000000 0.2215195500000000 La 0.2215195500000000 0.9715195500000000 0.2500000000000000 La 0.5284804500000000 0.7500000000000000 0.2784804500000000 La 0.2784804500000000 0.5284804500000000 0.7500000000000000 La 0.2500000000000000 0.2215195500000000 0.9715195500000000 La -0.0000000000000000 0.5000000000000000 -0.0000000000000000 La 0.5000000000000000 -0.0000000000000000 -0.0000000000000000 La -0.0000000000000000 -0.0000000000000000 0.5000000000000000 La 0.5000000000000000 0.5000000000000000 0.5000000000000000 La 0.0261494000000000 0.4887767900000000 0.7584168400000000 O 0.2303609500000000 0.2677315700000000 0.7415831600000000 O 0.2696390500000000 0.0112232100000000 0.0373716100000000 O 0.2322684300000000 0.4626283900000000 0.4738506000000000 O 0.4626283900000000 0.4738506000000000 0.2322684300000000 O 0.7584168400000000 0.0261494000000000 0.4887767900000000 O 0.2677315700000000 0.7415831600000000 0.2303609500000000 O 0.0373716100000000 0.2696390500000000 0.0112232100000000 O 0.4887767900000000 0.7584168400000000 0.0261494000000000 O 0.7415831600000000 0.2303609500000000 0.2677315700000000 O 0.0112232100000000 0.0373716100000000 0.2696390500000000 O 0.4738506000000000 0.2322684300000000 0.4626283900000000 O 0.9738506000000000 0.5112232100000000 0.2415831600000000 O 0.7696390500000000 0.7322684300000000 0.2584168400000000 O 0.7303609500000000 0.9887767900000000 0.9626283900000000 O 0.7677315700000000 0.5373716100000000 0.5261494000000000 O 0.5261494000000000 0.7677315700000000 0.5373716100000000 O 0.9887767900000000 0.9626283900000000 0.7303609500000000 O 0.2584168400000000 0.7696390500000000 0.7322684300000000 O 0.5112232100000000 0.2415831600000000 0.9738506000000000 O 0.9626283900000000 0.7303609500000000 0.9887767900000000 O 0.7322684300000000 0.2584168400000000 0.7696390500000000 O 0.2415831600000000 0.9738506000000000 0.5112232100000000 O 0.5373716100000000 0.5261494000000000 0.7677315700000000 O
No output files have been received yet.