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 = 8
*** Generate a supercell from the current unitcell ***
The supercell is:
5.0901454116044738 5.0901454116044738 -5.0901454116044729
5.0901454116044738 5.0901454116044738 5.0901454116044746
5.0901454116044738 -5.0901454116044738 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
8.816 8.816 7.199 90.000 90.000 70.529
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
4.9114510447982880E-002 4.9114510447982866E-002 9.8229020895965746E-002
4.9114510447982880E-002 4.9114510447982866E-002 -9.8229020895965746E-002
-9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 8 to 9
Generating solid with radius = 9
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.180290823208948
-5.9999999999999999E-016 10.180290823208948 5.9999999999999999E-016
10.180290823208948 0.0000000000000000 5.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.180 10.180 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
5.7893643277080449E-018 -0.0000000000000000 9.8229020895965746E-002
5.7893643277080449E-018 9.8229020895965746E-002 5.7893643277080449E-018
-9.8229020895965746E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 9 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [32, 64]
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 = 31223.858800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13095.180370
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7732.940680
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -2213.378000
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 27899.620000
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -12253.601570
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 6888.557740
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -3583.031026
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 29113.924470
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -9143.419532
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 8055.106760
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -3887.653490
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 28407.947300
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -11829.646520
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 1568.034500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/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 = 6615.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.9224072965353
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 44064.512700
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 16432.043560
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -8278.488980
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -6102.591193
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = 19853.911700
Step reduced to 0.0025
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9732.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.7917280287111
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 46120.481500
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 24994.287200
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -2001.392550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14319.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.624006133123
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -15736.752310
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -8552.585841
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 1373.038850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14372.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14401.878153598538
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 3758.723300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 11199.868420
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -13113.933013
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 1868.547990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1661.065534
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 8336.343980
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -10260.099945
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -13381.098940
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = 3660.527777
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 14638.763800
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -6922.692750
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = -3454.526430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 1273.266624
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3186.26 K
Uncertainty = 10637.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3186.2592651790419 10630.127546886511
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 11082.157580
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -3580.450200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -6054.861910
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -10497.727008
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 10857.152420
Step reduced to 0.0025
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = 9839.238850
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = 26162.815400
New scale = 1.0675000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 13617.219200
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -12411.651071
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = -9090.597807
New scale = 1.0675000000000008
==============================
Iteration 4
Current scale = 1.0675000000000008
Pressure = 996.690460
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.53 K
Uncertainty = 115.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.4151533872491 116.49109734726807
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.4151533872491 116.49109734726807
possibilities:
current fit
0 3117.4151533872491 116.49109734726807
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 -9.319492 0.128362 998.248967 12.213252 -2200.241611 0.00000032 up 9.960e-08
1500/1 -9.243201 0.191715 1490.936810 12.403555 3109.302904 0.00000101 up 5.840e-08
2000/1 -9.165226 0.262395 2040.601750 12.703744 -1444.879910 -0.00000230 down 3.090e-07
2800/1 -8.961951 0.353829 2751.673435 13.431223 1315.643640 0.00000445 up 8.250e-07
2800/2 -8.982495 0.364082 2831.405405 13.426982 -9800.215539 0.00000240 up 3.210e-07
2800/3 -8.987771 0.360418 2802.911355 13.282994 3878.238095 0.00000163 up 2.310e-07
2800/4 -8.972243 0.358711 2789.642055 13.391657 -6040.445405 0.00000103 up 3.160e-07
3200/1 -8.818301 0.411431 3199.630105 14.151585 42958.824650 0.00001534 up 3.000e-05
3200/2 -8.875703 0.415418 3230.636875 13.906947 -3223.096761 0.00000311 up 6.510e-07
3200/3 -8.831571 0.413342 3214.493435 14.222899 19288.420205 0.00000832 up 4.980e-06
3200/4 -8.775470 0.407441 3168.605105 15.289518 24981.402410 0.00000619 up 4.030e-05
3600/1 -8.694128 0.459674 3574.810610 15.306935 28247.561730 0.00000802 up 8.400e-05
3600/2 -8.689964 0.462182 3594.312405 15.862238 15051.871612 0.00000416 up 7.680e-05
3600/3 -8.691630 0.458533 3565.938065 15.610131 23582.172375 0.00000542 up 6.210e-05
3600/4 -8.687500 0.461457 3588.678765 15.985571 17424.392005 0.00000741 up 9.830e-05
500/1 -9.387896 0.063737 495.675924 12.001162 579.016301 -0.00000043 down 9.040e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.51 K
Uncertainty = 116.13 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 66
Total wall time = 13:47:46
Total seconds = 49666
Total GPU hours = 13.80
====================================
/projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [32, 64]
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/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.32 K
Uncertainty = 115.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.2950883970666 115.59993128633681
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.2950883970666 115.59993128633681
possibilities:
current fit
0 3117.2950883970666 115.59993128633681
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -13183.095867
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = -10602.581591
New scale = 1.0450000000000013
==============================
Iteration 3
Current scale = 1.0450000000000013
Pressure = 1767.305040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0450000000000013
==============================
Iteration 1
Current scale = 1.0450000000000013
Pressure = 5535.939869
New scale = 1.0550000000000013
==============================
Iteration 2
Current scale = 1.0550000000000013
Pressure = -15572.704290
Step reduced to 0.005
New scale = 1.0500000000000014
==============================
Iteration 3
Current scale = 1.0500000000000014
Pressure = 3882.748270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 8674.461155
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -14435.738720
Step reduced to 0.005
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = -5216.501959
New scale = 1.0500000000000016
==============================
Iteration 4
Current scale = 1.0500000000000016
Pressure = 11797.658040
Step reduced to 0.0025
New scale = 1.0525000000000015
==============================
Iteration 5
Current scale = 1.0525000000000015
Pressure = -3230.772820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0525000000000015
==============================
Iteration 1
Current scale = 1.0525000000000015
Pressure = -465.860705
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 11244.911320
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -8200.252680
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = -8370.647430
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = -1510.771520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = -775.912027
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = -6077.043879
Step reduced to 0.005
New scale = 1.0500000000000014
==============================
Iteration 2
Current scale = 1.0500000000000014
Pressure = 3356.508820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 3239.311240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3000 | 2 | 2 | 4
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3039.05 K
Uncertainty = 110.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3038.1966908352051 111.92009459147982
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3000 2 2 4
3200 2 6 8
3600 0 4 4
current fit
1 3038.1966908352051 111.92009459147982
possibilities:
current fit
1 3038.8323124487315 110.93678880410674
possibilities:
500.00000000000000 2 0 2
1 3039.1880244899176 110.12138362602428
1000.0000000000000 2 0 2
1 3038.8603191756188 110.76264542504964
1000.0000000000000 2 0 2
1 3039.0919604143351 109.98770921361073
1500.0000000000000 2 0 2
1 3039.3673475272435 109.84244661155628
1500.0000000000000 2 0 2
1 3039.2744983098423 109.92111664600587
2000.0000000000000 2 0 2
1 3041.0707000479533 105.62960077940326
2000.0000000000000 2 0 2
1 3041.6567875812125 105.34863716688506
2800.0000000000000 8 0 8
1 3072.2677976180289 71.662294977583571
2800.0000000000000 6 2 8
1 2964.4046753355187 187.92677156275090
3000.0000000000000 4 4 8
1 3025.6165108357818 103.47614788916131
3000.0000000000000 5 3 8
1 3071.0076183227779 83.742918432678280
3200.0000000000000 4 12 16
1 3028.6314875606245 103.50688197007521
3200.0000000000000 4 12 16
1 3028.7419760465300 102.89520530676128
3600.0000000000000 0 8 8
1 3039.4174994886171 88.655705935778599
750.00000000000000 4 0 4
1 3038.9624350712852 110.94106409831146
1250.0000000000000 4 0 4
1 3039.8532599629907 108.72474227821566
1750.0000000000000 4 0 4
1 3042.6721992189782 103.05061917382442
2400.0000000000000 4 0 4
1 3051.8848186152886 86.924173911715840
2900.0000000000000 3 1 4
1 3047.6148619254200 89.824339474283576
3100.0000000000000 1 3 4
1 3012.1437622028529 104.41297308453029
3400.0000000000000 0 4 4
1 3034.1595876863057 85.300102027319710
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2816.976696
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 1587.717343
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -8331.140368
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 11085.398675
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 9138.903990
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 2177.099960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2121.673270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/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
2000 | 1 | 0 | 1
2800 | 8 | 0 | 8
3000 | 2 | 2 | 4
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3072.33 K
Uncertainty = 71.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3072.5015769920915 71.264934195075938
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3200 2 6 8
3600 0 4 4
current fit
1 3072.5015769920915 71.264934195075938
possibilities:
current fit
1 3071.9309943373232 71.475466787514634
possibilities:
500.00000000000000 2 0 2
1 3072.1856753948991 71.528026523920303
1000.0000000000000 2 0 2
1 3072.5429175077211 71.409763007669483
1000.0000000000000 2 0 2
1 3072.4100622760807 71.327364580139800
1500.0000000000000 2 0 2
1 3072.0986650114251 71.278440363896721
1500.0000000000000 2 0 2
1 3071.8957499108787 71.424231967899459
2000.0000000000000 2 0 2
1 3072.2758379153406 71.639484687783607
2000.0000000000000 2 0 2
1 3072.1159358801597 71.557633757314392
2800.0000000000000 16 0 16
1 3085.7483220263307 59.251130772314937
2800.0000000000000 12 4 16
1 3003.9270142606101 128.47799013139257
3000.0000000000000 4 4 8
1 3054.9377303333872 65.918114385189668
3000.0000000000000 5 3 8
1 3083.9761486452776 64.463493745883738
3200.0000000000000 4 12 16
1 3068.6712306525546 60.101578796665414
3200.0000000000000 4 12 16
1 3068.9994576596291 60.015820504918253
3600.0000000000000 0 8 8
1 3066.6228798470383 64.896317240670044
750.00000000000000 4 0 4
1 3071.8692093449868 71.460977486970606
1250.0000000000000 4 0 4
1 3072.2551651666172 71.681169344399279
1750.0000000000000 4 0 4
1 3072.2552049351793 71.397213089936116
2400.0000000000000 4 0 4
1 3072.5673405179896 69.939474068946154
2900.0000000000000 3 1 4
1 3065.1940810592519 70.110091435256166
3100.0000000000000 1 3 4
1 3049.4779342031902 60.744592022726508
3400.0000000000000 0 4 4
1 3061.1179956418805 61.797526495980051
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 7186.622950
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -20968.853670
Step reduced to 0.005
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = 2846.107434
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0550000000000015
==============================
Iteration 1
Current scale = 1.0550000000000015
Pressure = -5847.256044
Step reduced to 0.005
New scale = 1.0500000000000016
==============================
Iteration 2
Current scale = 1.0500000000000016
Pressure = 5097.967830
Step reduced to 0.0025
New scale = 1.0525000000000015
==============================
Iteration 3
Current scale = 1.0525000000000015
Pressure = -3845.446010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.0525000000000015
==============================
Iteration 1
Current scale = 1.0525000000000015
Pressure = 5288.053200
New scale = 1.0625000000000016
==============================
Iteration 2
Current scale = 1.0625000000000016
Pressure = -14903.739130
Step reduced to 0.005
New scale = 1.0575000000000017
==============================
Iteration 3
Current scale = 1.0575000000000017
Pressure = 4481.090970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1300 ...
Using scale from current temperature folder: 1.0575000000000017
==============================
Iteration 1
Current scale = 1.0575000000000017
Pressure = -2841.199260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 16
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 | 8 | 0 | 8
3000 | 2 | 2 | 4
3100 | 0 | 4 | 4
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3021.17 K
Uncertainty = 57.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3021.2464379336566 56.969640188185849
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3100 0 4 4
3200 2 6 8
3600 0 4 4
current fit
1 3021.2464379336566 56.969640188185849
possibilities:
current fit
1 3021.2431620553639 57.148681232332891
possibilities:
500.00000000000000 2 0 2
1 3021.0545809574055 57.151786130025350
1000.0000000000000 2 0 2
1 3021.4664781455658 57.384199702583629
1000.0000000000000 2 0 2
1 3020.7986218080223 57.485273559794102
1500.0000000000000 2 0 2
1 3021.3203321343190 57.305808296843793
1500.0000000000000 2 0 2
1 3020.7169830037715 57.227702949636743
2000.0000000000000 2 0 2
1 3021.0003272587837 57.256919343123158
2000.0000000000000 2 0 2
1 3021.1853709138500 57.240179234150553
2800.0000000000000 16 0 16
1 3038.7162756041048 45.645461178636602
2800.0000000000000 12 4 16
1 2944.0883277221851 81.926743075148124
3000.0000000000000 4 4 8
1 3015.7304179613448 51.833717862500571
3000.0000000000000 4 4 8
1 3015.8619791759288 51.901658536402010
3100.0000000000000 0 8 8
1 2995.1757571461617 50.326717217991536
3100.0000000000000 3 5 8
1 3059.2731311483885 56.558844435177313
3200.0000000000000 4 12 16
1 3029.2610307664977 57.300599188739362
3200.0000000000000 2 14 16
1 3003.9820585873163 48.135594050525846
3600.0000000000000 0 8 8
1 3020.4308084715467 55.030334996718750
750.00000000000000 4 0 4
1 3021.1107960974241 57.297178313467015
1250.0000000000000 4 0 4
1 3021.1108628612151 57.164524004462535
1750.0000000000000 4 0 4
1 3021.2665710358806 57.074259169759202
2400.0000000000000 4 0 4
1 3022.2666877792221 55.601693238736061
2900.0000000000000 3 1 4
1 3019.0850243288883 52.750553574439166
3050.0000000000000 1 3 4
1 3004.2172035456351 52.074390975134243
3150.0000000000000 0 4 4
1 3004.0901721140822 50.432560776145145
3400.0000000000000 0 4 4
1 3018.3258590854825 53.662906254118035
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3100.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3100, 3100, 4
Adaptive temp step = 100
3100
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3100, 3100, 8
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1400 ...
Using scale from current temperature folder: 1.0575000000000017
==============================
Iteration 1
Current scale = 1.0575000000000017
Pressure = 225.389300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1500 ...
Using scale from current temperature folder: 1.0575000000000017
==============================
Iteration 1
Current scale = 1.0575000000000017
Pressure = -9763.182890
Step reduced to 0.005
New scale = 1.0525000000000018
==============================
Iteration 2
Current scale = 1.0525000000000018
Pressure = -2957.897977
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1600 ...
Using scale from current temperature folder: 1.0525000000000018
==============================
Iteration 1
Current scale = 1.0525000000000018
Pressure = -14326.367810
Step reduced to 0.005
New scale = 1.0475000000000019
==============================
Iteration 2
Current scale = 1.0475000000000019
Pressure = -2029.074420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1700 ...
Using scale from current temperature folder: 1.0475000000000019
==============================
Iteration 1
Current scale = 1.0475000000000019
Pressure = 4954.917240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 16
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 | 8 | 0 | 8
3000 | 2 | 2 | 4
3100 | 4 | 4 | 8
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3083.42 K
Uncertainty = 58.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3083.2571951160739 59.145840040174676
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3100 4 4 8
3200 2 6 8
3600 0 4 4
current fit
1 3083.2571951160739 59.145840040174676
possibilities:
current fit
1 3083.3527317098396 58.984847110017846
possibilities:
500.00000000000000 2 0 2
1 3083.7564042244990 58.906564480602341
1000.0000000000000 2 0 2
1 3083.6294698484849 58.916506150551236
1000.0000000000000 2 0 2
1 3083.9399601147102 58.739246807865698
1500.0000000000000 2 0 2
1 3083.7438216658429 59.131903717857831
1500.0000000000000 2 0 2
1 3083.5745188448709 58.808802313436374
2000.0000000000000 2 0 2
1 3083.8411311094933 58.728395416923682
2000.0000000000000 2 0 2
1 3083.9968347250383 58.969222756546046
2800.0000000000000 16 0 16
1 3093.2548077042275 47.253484731719169
2800.0000000000000 12 4 16
1 3033.8783624352809 134.98762425140998
3000.0000000000000 4 4 8
1 3070.0594742913322 58.894839033807912
3000.0000000000000 6 2 8
1 3108.0884753174264 49.115212462614480
3100.0000000000000 8 8 16
1 3088.3236564668191 51.535649900234176
3100.0000000000000 6 10 16
1 3053.4676497326614 49.200392380599503
3200.0000000000000 4 12 16
1 3077.3755125529337 51.274601400265809
3200.0000000000000 4 12 16
1 3077.6543343771486 51.314810430545016
3600.0000000000000 0 8 8
1 3079.7363541584150 52.773673415980277
750.00000000000000 4 0 4
1 3083.4891420811887 58.505269868176519
1250.0000000000000 4 0 4
1 3083.5943500515459 59.033690207075587
1750.0000000000000 4 0 4
1 3083.5212637186178 59.124134261682691
2400.0000000000000 4 0 4
1 3084.3219967362552 57.076118317398041
2900.0000000000000 3 1 4
1 3079.1092100062747 60.231665164002550
3050.0000000000000 2 2 4
1 3077.9231233271921 55.287392480280154
3150.0000000000000 1 3 4
1 3073.7325903661226 52.821643896476239
3400.0000000000000 0 4 4
1 3076.0831405122763 50.199519274726832
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3000, 3000, 8
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1400 ...
Using scale from current temperature folder: 1.0525000000000015
==============================
Iteration 1
Current scale = 1.0525000000000015
Pressure = -7937.185130
Step reduced to 0.005
New scale = 1.0475000000000017
==============================
Iteration 2
Current scale = 1.0475000000000017
Pressure = 8372.970233
Step reduced to 0.0025
New scale = 1.0500000000000016
==============================
Iteration 3
Current scale = 1.0500000000000016
Pressure = 2536.177531
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1500 ...
Using scale from current temperature folder: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = 627.492120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1600 ...
Using scale from current temperature folder: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = 4149.012010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1700 ...
Using scale from current temperature folder: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = 208.379380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 16
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 | 8 | 0 | 8
3000 | 6 | 2 | 8
3100 | 4 | 4 | 8
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3107.78 K
Uncertainty = 48.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3107.6146833348744 48.838796228003837
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 6 2 8
3100 4 4 8
3200 2 6 8
3600 0 4 4
current fit
1 3107.6146833348744 48.838796228003837
possibilities:
current fit
1 3107.9383573811801 49.116345808612131
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 -9.319492 0.128362 998.248967 12.213252 -2200.241611 0.00000032 up 9.960e-08
1500/1 -9.243201 0.191715 1490.936810 12.403555 3109.302904 0.00000101 up 5.840e-08
2000/1 -9.165226 0.262395 2040.601750 12.703744 -1444.879910 -0.00000230 down 3.090e-07
2800/1 -8.961951 0.353829 2751.673435 13.431223 1315.643640 0.00000445 up 8.250e-07
2800/2 -8.982495 0.364082 2831.405405 13.426982 -9800.215539 0.00000240 up 3.210e-07
2800/3 -8.987771 0.360418 2802.911355 13.282994 3878.238095 0.00000163 up 2.310e-07
2800/4 -8.972243 0.358711 2789.642055 13.391657 -6040.445405 0.00000103 up 3.160e-07
2800/5 -8.987238 0.361378 2810.379240 13.404380 -3805.875845 -0.00000205 down 6.190e-07
2800/6 -8.984607 0.362733 2820.919455 13.418827 -1295.768275 -0.00000279 down 1.410e-07
2800/7 -8.977819 0.357255 2778.318875 13.320263 1117.680715 0.00000152 up 5.800e-07
2800/8 -8.976854 0.358861 2790.807465 13.438548 -8813.399726 0.00000015 up 5.660e-07
3000/1 -8.922606 0.384533 2990.450570 13.685712 -4749.003470 0.00000367 up 7.380e-07
3000/2 -8.900870 0.378972 2947.201170 13.806430 -7357.213904 0.00000349 up 3.830e-07
3000/3 -8.882237 0.387206 3011.241375 13.792427 32495.774115 0.00000773 up 8.500e-06
3000/4 -8.912236 0.386332 3004.443935 13.601647 8750.390930 0.00000206 up 3.180e-06
3000/5 -8.933999 0.388655 3022.504920 13.616207 -870.956155 -0.00000184 down 1.840e-06
3000/6 -8.937632 0.387557 3013.969555 13.539927 2113.028160 0.00000199 up 9.020e-07
3000/7 -8.915355 0.383994 2986.260360 13.628564 -3569.540284 0.00000091 up 4.290e-08
3000/8 -8.919721 0.386852 3008.484595 13.618959 7763.944292 0.00000304 up 1.270e-06
3100/1 -8.808688 0.393140 3057.388555 14.549919 36803.112550 0.00001071 up 2.930e-05
3100/2 -8.798710 0.395941 3079.168335 14.999899 29355.777845 0.00000966 up 4.290e-05
3100/3 -8.856936 0.395571 3076.294110 14.069398 18044.412368 0.00000681 up 7.720e-06
3100/4 -8.859361 0.395671 3077.069950 13.935878 19382.964215 0.00000608 up 3.130e-06
3100/5 -8.849841 0.399990 3110.661135 14.002045 17674.529110 0.00000732 up 2.400e-06
3100/6 -8.890184 0.398198 3096.723365 13.885072 -7547.330838 0.00000101 up 1.390e-07
3100/7 -8.884452 0.395576 3076.328105 13.812671 -1639.927300 0.00000647 up 2.810e-07
3100/8 -8.897661 0.396461 3083.217005 13.779886 -2720.287427 0.00000324 up 1.940e-07
3200/1 -8.818301 0.411431 3199.630105 14.151585 42958.824650 0.00001534 up 3.000e-05
3200/2 -8.875703 0.415418 3230.636875 13.906947 -3223.096761 0.00000311 up 6.510e-07
3200/3 -8.831571 0.413342 3214.493435 14.222899 19288.420205 0.00000832 up 4.980e-06
3200/4 -8.775470 0.407441 3168.605105 15.289518 24981.402410 0.00000619 up 4.030e-05
3200/5 -8.810392 0.406774 3163.412930 14.167905 29601.090305 0.00001286 up 8.780e-06
3200/6 -8.829589 0.404485 3145.617895 14.098770 18501.516100 0.00000880 up 1.010e-05
3200/7 -8.865985 0.412494 3207.903330 13.892509 3646.325862 0.00000725 up 1.570e-06
3200/8 -8.827737 0.407476 3168.873435 14.105271 32847.325360 0.00000993 up 1.150e-05
3600/1 -8.694128 0.459674 3574.810610 15.306935 28247.561730 0.00000802 up 8.400e-05
3600/2 -8.689964 0.462182 3594.312405 15.862238 15051.871612 0.00000416 up 7.680e-05
3600/3 -8.691630 0.458533 3565.938065 15.610131 23582.172375 0.00000542 up 6.210e-05
3600/4 -8.687500 0.461457 3588.678765 15.985571 17424.392005 0.00000741 up 9.830e-05
500/1 -9.387896 0.063737 495.675924 12.001162 579.016301 -0.00000043 down 9.040e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 16
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 | 8 | 0 | 8
3000 | 6 | 2 | 8
3100 | 4 | 4 | 8
3200 | 2 | 6 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3107.89 K
Uncertainty = 49.00 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4b065545-9114-4723-b87f-449acf8ca545/Zr4O8/Dir_lammps/cost_table.out
Collected 139 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 40
Total log files (incl. subruns) = 139
Total wall time = 32:36:01
Total seconds = 117361
Total GPU hours = 32.60
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3107.8936326557478
STD_LMP = 49.00029964527982
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.91227593
PBE_energy_eV_per_atom = -9.00958408
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.81997649
PBE_energy_eV_per_atom = -8.91914692
DH_LMP_raw_PBE = 0.09229944 eV/atom
DH_LMP_PBE = 0.04942285 eV/atom
DH_PBE = 0.04756057 eV/atom
Cp_solid_PBE = 2.00003764e-04 eV/atom/K
Cp_liquid_PBE = 3.19462621e-04 eV/atom/K
Cp_avg_PBE = 2.59733193e-04 eV/atom/K
DeltaT_PBE = 165.08 K
DH_raw_PBE = 0.09043716 eV/atom
MT_PBE = 2990.78663619 K
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.