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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.807019120000000
0.0000000000000000 10.807019120000000 0.0000000000000000
10.807019120000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.807 10.807 10.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002
0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000
-9.2532454037149894E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 56 total: 88
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 9157.853720
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27090.592000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -9692.619790
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9157.814020
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -528.357541
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 1 folders
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1000 K
next job: 1 MD duplicate(s) at 1500 K
1000, 1000, 1
Adaptive temp step = 100
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 19796.425800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16122.531940
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1163.017041
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 1
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 22083.662000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -6297.051855
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 8525.777050
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -3175.100466
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 3 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1529.80 K
Uncertainty = 4736.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1529.7976800000001 4737.3789193109551
500 1 0 1
1000 1 0 1
1500 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2300.0 K
2300, 2300, 1
Adaptive temp step = 100
2300
Start running job (temp, id) 2300 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 22227.038530
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -218.620590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2300 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2356.71 K
Uncertainty = 7915.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2356.7140792000000 7903.4015153152395
500 1 0 1
1000 1 0 1
1500 1 0 1
2300 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3100.0 K
3100, 3100, 1
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 21521.057460
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 7746.551820
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -11056.067518
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = 7346.066170
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -5612.233860
Step reduced to 0.00125
New scale = 1.0412500000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2300 | 1 | 0 | 1
3100 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3185.46 K
Uncertainty = 11000.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3185.4632325999996 11014.876983231139
500 1 0 1
1000 1 0 1
1500 1 0 1
2300 1 0 1
3100 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3900.0 K
3900, 3900, 1
Adaptive temp step = 100
3900
Start running job (temp, id) 3900 1000 ...
Using closest available scale or default: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 33412.027300
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 24826.277675
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = 6208.186360
New scale = 1.0712500000000005
==============================
Iteration 4
Current scale = 1.0712500000000005
Pressure = -1570.928360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2300 | 1 | 0 | 1
3100 | 1 | 0 | 1
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3216.17 K
Uncertainty = 15603.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3216.1651101999996 15562.387647625801
500 1 0 1
1000 1 0 1
1500 1 0 1
2300 1 0 1
3100 1 0 1
3900 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3500.0000000000000 K
3500, 3500, 1
Adaptive temp step = 100
3500
Start running job (temp, id) 3500 1000 ...
Using closest available scale or default: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -14540.632628
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -5577.395410
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -13818.622759
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 3344.909740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2300 | 1 | 0 | 1
3100 | 1 | 0 | 1
3500 | 0 | 1 | 1
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3212.85 K
Uncertainty = 15698.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3212.8475398000005 15728.602001575626
500 1 0 1
1000 1 0 1
1500 1 0 1
2300 1 0 1
3100 1 0 1
3500 0 1 1
3900 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3500.0000000000000 K
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 12.045521
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -2831.964580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1300 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 5241.158060
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -8495.893140
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -4438.718113
Converged!
Now running full trajectory...
Completed!
==============================
3500, 3500, 4
Adaptive temp step = 100
3500
Start running job (temp, id) 3500 1100 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 7765.959671
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = 1134.222400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1200 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -4062.543830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1300 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -4904.146060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2300 | 1 | 0 | 1
3100 | 4 | 0 | 4
3500 | 0 | 4 | 4
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3297.52 K
Uncertainty = 106.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.8499415003407 106.24723721136121
500 1 0 1
1000 1 0 1
1500 1 0 1
2300 1 0 1
3100 4 0 4
3500 0 4 4
3900 0 1 1
current fit
1 3297.8499415003407 106.24723721136121
possibilities:
current fit
0 3297.8499415003407 106.24723721136121
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 -8.942789 0.128999 1003.679563 15.209158 30.575534 -0.00000020 down 1.100e-08 P1 (1)
1500/1 -8.868946 0.191140 1487.173110 15.481501 1725.336919 0.00000143 up 1.030e-07 P1 (1)
2300/1 -8.740345 0.293214 2281.362585 15.931758 -266.903185 -0.00000038 down 2.180e-08 P1 (1)
3100/1 -8.501847 0.394461 3069.124555 16.831876 13637.722318 0.00000322 up 1.940e-06 P1 (1)
3100/2 -8.533147 0.399586 3108.994360 16.741121 2553.800599 0.00000473 up 4.460e-07 P1 (1)
3100/3 -8.503570 0.399559 3108.787020 16.921986 4714.707065 0.00000469 up 4.650e-07 P1 (1)
3100/4 -8.537352 0.405538 3155.308195 16.948186 -7537.043400 -0.00000736 down 2.120e-07 P1 (1)
3500/1 -8.277879 0.451334 3511.623255 18.955307 10389.199135 0.00000583 up 6.470e-05 P1 (1)
3500/2 -8.279760 0.447203 3479.480250 19.171865 10532.438134 0.00000208 up 6.110e-05 P1 (1)
3500/3 -8.265098 0.443890 3453.705815 19.306780 10287.888494 0.00000337 up 5.110e-05 P1 (1)
3500/4 -8.266287 0.446489 3473.931185 19.295867 12346.179225 0.00000590 up 4.980e-05 P1 (1)
3900/1 -8.187994 0.501846 3904.636310 19.601059 14033.259607 0.00001285 up 5.450e-05 P1 (1)
500/1 -9.012450 0.065552 510.032174 14.971788 -467.348981 -0.00000055 down 6.260e-09 Fd-3m (227)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2300 | 1 | 0 | 1
3100 | 4 | 0 | 4
3500 | 0 | 4 | 4
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3297.80 K
Uncertainty = 106.44 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 49
Total wall time = 11:57:18
Total seconds = 43038
Total GPU hours = 11.96
====================================
/data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -9572.115601
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -295.282369
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
2300 | 1 | 0 | 1
3100 | 4 | 0 | 4
3500 | 0 | 4 | 4
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.15 K
Uncertainty = 105.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.7197080232299 106.11722669489784
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2300 1 0 1
3100 4 0 4
3500 0 4 4
3900 0 1 1
current fit
1 3297.7197080232299 106.11722669489784
possibilities:
current fit
0 3297.7197080232299 106.11722669489784
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3500.0000000000000 K
next job: 4 MD duplicate(s) at 3300.0000000000000 K
next job: 8 MD duplicate(s) at 3100.0000000000000 K
3100, 3100, 4
Adaptive temp step = 100
3100
3500, 3500, 4
Adaptive temp step = 100
3500
3300, 3300, 4
Adaptive temp step = 100
3300
Start running job (temp, id) 3300 1000 ...
Using closest available scale or default: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 4989.668348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1100 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 2231.043940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 4608.764110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1300 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -5107.196870
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = 11430.732540
Step reduced to 0.0025
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = 6191.502680
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 10991.184210
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = -1281.290990
Converged!
Now running full trajectory...
Completed!
==============================
3100, 3100, 8
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1400 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -7472.883950
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = 4554.029558
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1500 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 1693.374960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1600 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 6839.369840
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = -1299.506650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1700 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = -11054.066470
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -7595.148280
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -5401.480530
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = 14094.802070
Step reduced to 0.0025
New scale = 1.038750000000001
==============================
Iteration 5
Current scale = 1.038750000000001
Pressure = 17878.311900
New scale = 1.041250000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2000 | 1 | 0 | 1
2300 | 1 | 0 | 1
3100 | 8 | 0 | 8
3300 | 0 | 4 | 4
3500 | 0 | 4 | 4
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3203.15 K
Uncertainty = 49.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3203.6075439257975 49.434638892263145
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2300 1 0 1
3100 8 0 8
3300 0 4 4
3500 0 4 4
3900 0 1 1
current fit
1 3203.6075439257975 49.434638892263145
possibilities:
current fit
0 3203.6075439257975 49.434638892263145
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 -8.942789 0.128999 1003.679563 15.209158 30.575534 -0.00000020 down 1.100e-08 P1 (1)
1500/1 -8.868946 0.191140 1487.173110 15.481501 1725.336919 0.00000143 up 1.030e-07 P1 (1)
2000/1 -8.797576 0.261460 2034.302760 15.764821 66.641481 -0.00000170 down 4.830e-08 P1 (1)
2300/1 -8.740345 0.293214 2281.362585 15.931758 -266.903185 -0.00000038 down 2.180e-08 P1 (1)
3100/1 -8.501847 0.394461 3069.124555 16.831876 13637.722318 0.00000322 up 1.940e-06 P1 (1)
3100/2 -8.533147 0.399586 3108.994360 16.741121 2553.800599 0.00000473 up 4.460e-07 P1 (1)
3100/3 -8.503570 0.399559 3108.787020 16.921986 4714.707065 0.00000469 up 4.650e-07 P1 (1)
3100/4 -8.537352 0.405538 3155.308195 16.948186 -7537.043400 -0.00000736 down 2.120e-07 P1 (1)
3100/5 -8.520401 0.396563 3085.478545 16.886640 -979.039500 0.00000133 up 1.410e-07 P1 (1)
3100/6 -8.543914 0.398369 3099.527310 16.890575 -4658.672183 -0.00000317 down 1.180e-07 P1 (1)
3100/7 -8.523962 0.394945 3072.887245 16.970045 -7259.108075 -0.00000664 down 4.130e-07 P1 (1)
3100/8 -8.556935 0.401773 3126.013340 16.789104 -4927.254106 -0.00000218 down 9.880e-08 P1 (1)
3300/1 -8.353632 0.422797 3289.587020 17.660918 26512.088395 0.00001980 up 2.420e-05 P1 (1)
3300/2 -8.317112 0.421349 3278.326545 18.666407 12187.833786 0.00000973 up 3.250e-05 P1 (1)
3300/3 -8.318613 0.420857 3274.496085 18.797494 12104.104840 0.00000540 up 4.630e-05 P1 (1)
3300/4 -8.299509 0.422081 3284.019140 18.903908 13510.344848 0.00000837 up 6.770e-05 P1 (1)
3500/1 -8.277879 0.451334 3511.623255 18.955307 10389.199135 0.00000583 up 6.470e-05 P1 (1)
3500/2 -8.279760 0.447203 3479.480250 19.171865 10532.438134 0.00000208 up 6.110e-05 P1 (1)
3500/3 -8.265098 0.443890 3453.705815 19.306780 10287.888494 0.00000337 up 5.110e-05 P1 (1)
3500/4 -8.266287 0.446489 3473.931185 19.295867 12346.179225 0.00000590 up 4.980e-05 P1 (1)
3900/1 -8.187994 0.501846 3904.636310 19.601059 14033.259607 0.00001285 up 5.450e-05 P1 (1)
500/1 -9.012450 0.065552 510.032174 14.971788 -467.348981 -0.00000055 down 6.260e-09 Fd-3m (227)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/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
2000 | 1 | 0 | 1
2300 | 1 | 0 | 1
3100 | 8 | 0 | 8
3300 | 0 | 4 | 4
3500 | 0 | 4 | 4
3900 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3203.36 K
Uncertainty = 49.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 22
Total log files (incl. subruns) = 78
Total wall time = 27:15:35
Total seconds = 98135
Total GPU hours = 27.26
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3203.358523938655
STD_LMP = 49.59593173638988
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.51311001
PBE_energy_eV_per_atom = -8.56500200
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.31626960
PBE_energy_eV_per_atom = -8.36980017
DH_LMP_raw_PBE = 0.19684041 eV/atom
DH_LMP_PBE = 0.14850357 eV/atom
DH_PBE = 0.14686498 eV/atom
Cp_solid_PBE = 1.87421786e-04 eV/atom/K
Cp_liquid_PBE = 2.95946682e-04 eV/atom/K
Cp_avg_PBE = 2.41684234e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.19520182 eV/atom
MT_PBE = 3168.01266077 K
La4 Zr4 O14 1.0 -0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 -0.0000000000000000 La Zr O 4 4 14 direct 0.6250000000000000 0.6250000000000000 0.1250000000000000 La 0.6250000000000000 0.1250000000000000 0.6250000000000000 La 0.1250000000000000 0.6250000000000000 0.6250000000000000 La 0.6250000000000000 0.6250000000000000 0.6250000000000000 La 0.1250000000000000 0.1250000000000000 0.6250000000000000 Zr 0.1250000000000000 0.6250000000000000 0.1250000000000000 Zr 0.6250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.1250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.5000000000000000 0.5000000000000000 0.5000000000000000 O 0.0430924700000000 0.4569075300000000 0.0430924700000000 O 0.7930924700000000 0.2069075300000000 0.7930924700000000 O 0.0430924700000000 0.0430924700000000 0.4569075300000000 O 0.4569075300000000 0.0430924700000000 0.0430924700000000 O 0.0430924700000000 0.4569075300000000 0.4569075300000000 O 0.4569075300000000 0.4569075300000000 0.0430924700000000 O 0.4569075300000000 0.0430924700000000 0.4569075300000000 O 0.2069075300000000 0.7930924700000000 0.7930924700000000 O 0.7930924700000000 0.2069075300000000 0.2069075300000000 O 0.2069075300000000 0.7930924700000000 0.2069075300000000 O 0.7930924700000000 0.7930924700000000 0.2069075300000000 O 0.2069075300000000 0.2069075300000000 0.7930924700000000 O
No output files have been received yet.