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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
5.4035095599999998 -5.4035095599999998 10.807019120000000
10.807019120000000 -5.4035095599999998 -5.4035095599999998
5.4035095599999998 10.807019120000000 5.4035095599999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.236 13.236 13.236 99.594 80.406 80.406
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
1.3218922005307129E-002 6.6094610026535647E-002 3.9656766015921392E-002
-3.9656766015921392E-002 -1.3218922005307129E-002 6.6094610026535647E-002
6.6094610026535647E-002 -3.9656766015921392E-002 1.3218922005307129E-002
In SUPER-cell, number of atoms: 28 28 98 total: 154
POSCAR_STRCT atoms = 154
Accepted radius = 14 with 154 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [28, 28, 98]
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 = 10574.338280
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26490.997000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8376.601920
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 10574.356010
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 889.276758
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 18148.108900
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -18838.273590
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -820.850164
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 24126.451400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -8297.880923
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 5056.114093
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -3272.550632
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 16147.216914
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -11080.968860
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 2822.802590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6635.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.1101635498781
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 38483.242480
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 14871.522820
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -11307.004411
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 54.475619
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9730.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.3157342828399
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 27528.449300
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 17635.096960
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 6946.048820
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = -16917.029000
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 5
Current scale = 1.0600000000000007
Pressure = 362.259168
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14313.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.069934269623
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: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -17109.791740
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -7318.330570
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -5073.906758
New scale = 1.045000000000001
==============================
Iteration 4
Current scale = 1.045000000000001
Pressure = 5968.069290
Step reduced to 0.0025
New scale = 1.047500000000001
==============================
Iteration 5
Current scale = 1.047500000000001
Pressure = -7700.098550
Step reduced to 0.00125
New scale = 1.046250000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
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 = 14384.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14406.363679590715
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 1613.491271
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -3135.675280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 5396.655390
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -8248.794453
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -8601.599587
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 8066.259113
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -355.015767
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: 1.046250000000001
==============================
Iteration 1
Current scale = 1.046250000000001
Pressure = 6563.572140
New scale = 1.056250000000001
==============================
Iteration 2
Current scale = 1.056250000000001
Pressure = -12771.203340
Step reduced to 0.005
New scale = 1.0512500000000011
==============================
Iteration 3
Current scale = 1.0512500000000011
Pressure = -9679.736290
New scale = 1.0462500000000012
==============================
Iteration 4
Current scale = 1.0462500000000012
Pressure = 2486.428082
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000012
==============================
Iteration 1
Current scale = 1.0462500000000012
Pressure = -5323.761520
Step reduced to 0.005
New scale = 1.0412500000000013
==============================
Iteration 2
Current scale = 1.0412500000000013
Pressure = 5148.615610
Step reduced to 0.0025
New scale = 1.0437500000000013
==============================
Iteration 3
Current scale = 1.0437500000000013
Pressure = -3901.291180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0437500000000013
==============================
Iteration 1
Current scale = 1.0437500000000013
Pressure = 2847.712100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.38 K
Uncertainty = 106.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.9922313778043 106.51183541747567
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.9922313778043 106.51183541747567
possibilities:
current fit
0 2997.9922313778043 106.51183541747567
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 -8.941138 0.127552 989.997165 15.209357 2267.329956 -0.00000049 down 1.230e-07
1500/1 -8.869561 0.193014 1498.087845 15.484984 1351.261313 -0.00000020 down 9.510e-08
2000/1 -8.785886 0.258510 2006.438535 15.762653 -715.267323 -0.00000159 down 1.560e-07
2800/1 -8.625331 0.361197 2803.443515 16.311825 4303.724966 0.00000114 up 4.550e-07
2800/2 -8.629165 0.360941 2801.455335 16.366373 -109.969218 -0.00000152 down 8.580e-07
2800/3 -8.632001 0.359907 2793.434200 16.352478 -294.769650 -0.00000125 down 2.090e-07
2800/4 -8.632285 0.356281 2765.290705 16.296298 3594.670968 -0.00000607 down 1.480e-06
3200/1 -8.358377 0.404119 3136.583500 17.680467 28930.002250 0.00002048 up 5.080e-05
3200/2 -8.352338 0.408415 3169.925295 17.849851 24459.551300 0.00001576 up 8.260e-05
3200/3 -8.359577 0.405258 3145.425560 17.749816 20621.676650 0.00001643 up 4.020e-05
3200/4 -8.362909 0.407408 3162.113390 17.716039 17419.655416 0.00001510 up 4.110e-05
3600/1 -8.257073 0.464560 3605.697980 19.102785 15020.044114 0.00000425 up 6.530e-05
500/1 -9.010551 0.064175 498.093149 14.955411 801.695943 0.00000006 up 7.630e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.51 K
Uncertainty = 106.85 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 57
Total wall time = 15:12:04
Total seconds = 54724
Total GPU hours = 15.20
====================================
/projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [28, 28, 98]
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/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.82 K
Uncertainty = 106.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8503813860834 106.77175487396157
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.8503813860834 106.77175487396157
possibilities:
current fit
0 2997.8503813860834 106.77175487396157
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 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0437500000000013
==============================
Iteration 1
Current scale = 1.0437500000000013
Pressure = -10174.419100
Step reduced to 0.005
New scale = 1.0387500000000014
==============================
Iteration 2
Current scale = 1.0387500000000014
Pressure = -267.997461
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0387500000000014
==============================
Iteration 1
Current scale = 1.0387500000000014
Pressure = 3104.579296
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0387500000000014
==============================
Iteration 1
Current scale = 1.0387500000000014
Pressure = 8579.356440
New scale = 1.0487500000000014
==============================
Iteration 2
Current scale = 1.0487500000000014
Pressure = -11183.050150
Step reduced to 0.005
New scale = 1.0437500000000015
==============================
Iteration 3
Current scale = 1.0437500000000015
Pressure = -10215.991210
New scale = 1.0387500000000016
==============================
Iteration 4
Current scale = 1.0387500000000016
Pressure = 5628.736277
Step reduced to 0.0025
New scale = 1.0412500000000016
==============================
Iteration 5
Current scale = 1.0412500000000016
Pressure = -3546.595910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0412500000000016
==============================
Iteration 1
Current scale = 1.0412500000000016
Pressure = -2561.178731
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 3023.043930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -1099.428570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -1072.480600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -6065.488410
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = 4588.635610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 8 | 0 | 8
3000 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3099.85 K
Uncertainty = 51.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3100.2048312251854 51.748563116363385
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 3100.2048312251854 51.748563116363385
possibilities:
current fit
0 3100.2048312251854 51.748563116363385
possibilities:
=== Find next job to run ===
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 3100.0000000000000 K
next job: 8 MD duplicate(s) at 3000.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.0437500000000013
==============================
Iteration 1
Current scale = 1.0437500000000013
Pressure = 5591.890760
New scale = 1.0537500000000013
==============================
Iteration 2
Current scale = 1.0537500000000013
Pressure = -13584.730083
Step reduced to 0.005
New scale = 1.0487500000000014
==============================
Iteration 3
Current scale = 1.0487500000000014
Pressure = -7447.751845
New scale = 1.0437500000000015
==============================
Iteration 4
Current scale = 1.0437500000000015
Pressure = 5191.765830
Step reduced to 0.0025
New scale = 1.0462500000000015
==============================
Iteration 5
Current scale = 1.0462500000000015
Pressure = -8692.906280
Step reduced to 0.00125
New scale = 1.0450000000000015
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0450000000000015
==============================
Iteration 1
Current scale = 1.0450000000000015
Pressure = -2595.963819
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.0450000000000015
==============================
Iteration 1
Current scale = 1.0450000000000015
Pressure = 11051.206100
New scale = 1.0550000000000015
==============================
Iteration 2
Current scale = 1.0550000000000015
Pressure = -15542.862433
Step reduced to 0.005
New scale = 1.0500000000000016
==============================
Iteration 3
Current scale = 1.0500000000000016
Pressure = -9082.263920
New scale = 1.0450000000000017
==============================
Iteration 4
Current scale = 1.0450000000000017
Pressure = -6034.519302
New scale = 1.0400000000000018
==============================
Iteration 5
Current scale = 1.0400000000000018
Pressure = -1214.983960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1300 ...
Using scale from current temperature folder: 1.0400000000000018
==============================
Iteration 1
Current scale = 1.0400000000000018
Pressure = 11837.075630
New scale = 1.0500000000000018
==============================
Iteration 2
Current scale = 1.0500000000000018
Pressure = -13948.304890
Step reduced to 0.005
New scale = 1.045000000000002
==============================
Iteration 3
Current scale = 1.045000000000002
Pressure = -7696.022620
New scale = 1.040000000000002
==============================
Iteration 4
Current scale = 1.040000000000002
Pressure = 8292.346080
Step reduced to 0.0025
New scale = 1.042500000000002
==============================
Iteration 5
Current scale = 1.042500000000002
Pressure = -1704.994687
Converged!
Now running full trajectory...
Completed!
==============================
3000, 3000, 8
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1400 ...
Using scale from current temperature folder: 1.0412500000000016
==============================
Iteration 1
Current scale = 1.0412500000000016
Pressure = 5501.266750
New scale = 1.0512500000000016
==============================
Iteration 2
Current scale = 1.0512500000000016
Pressure = -12455.798420
Step reduced to 0.005
New scale = 1.0462500000000017
==============================
Iteration 3
Current scale = 1.0462500000000017
Pressure = 608.657840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1500 ...
Using scale from current temperature folder: 1.0462500000000017
==============================
Iteration 1
Current scale = 1.0462500000000017
Pressure = -4280.716102
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1600 ...
Using scale from current temperature folder: 1.0462500000000017
==============================
Iteration 1
Current scale = 1.0462500000000017
Pressure = -9775.235820
Step reduced to 0.005
New scale = 1.0412500000000018
==============================
Iteration 2
Current scale = 1.0412500000000018
Pressure = -1140.347089
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1700 ...
Using scale from current temperature folder: 1.0412500000000018
==============================
Iteration 1
Current scale = 1.0412500000000018
Pressure = -807.013630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 22
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 | 8 | 0 | 8
3000 | 8 | 0 | 8
3100 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3103.62 K
Uncertainty = 23.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3103.5916239125495 23.181263144752094
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 8 0 8
3100 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 3103.5916239125495 23.181263144752094
possibilities:
current fit
0 3103.5916239125495 23.181263144752094
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 -8.941138 0.127552 989.997165 15.209357 2267.329956 -0.00000049 down 1.230e-07
1500/1 -8.869561 0.193014 1498.087845 15.484984 1351.261313 -0.00000020 down 9.510e-08
2000/1 -8.785886 0.258510 2006.438535 15.762653 -715.267323 -0.00000159 down 1.560e-07
2800/1 -8.625331 0.361197 2803.443515 16.311825 4303.724966 0.00000114 up 4.550e-07
2800/2 -8.629165 0.360941 2801.455335 16.366373 -109.969218 -0.00000152 down 8.580e-07
2800/3 -8.632001 0.359907 2793.434200 16.352478 -294.769650 -0.00000125 down 2.090e-07
2800/4 -8.632285 0.356281 2765.290705 16.296298 3594.670968 -0.00000607 down 1.480e-06
2800/5 -8.628695 0.360048 2794.529535 16.369098 -1596.310640 -0.00000535 down 3.770e-07
2800/6 -8.629100 0.362943 2816.994580 16.388717 -1773.217974 -0.00000552 down 4.810e-07
2800/7 -8.636666 0.360314 2796.588255 16.310093 2065.766671 -0.00000381 down 3.990e-07
2800/8 -8.641928 0.362716 2815.235940 16.295586 600.352420 0.00000018 up 5.840e-07
3000/1 -8.552565 0.389589 3023.812660 16.754776 -3206.074828 0.00000227 up 5.330e-07
3000/2 -8.577991 0.383659 2977.784610 16.671903 -7441.018505 -0.00000501 down 6.600e-07
3000/3 -8.588558 0.384512 2984.406175 16.539074 -3340.820418 -0.00000408 down 6.330e-07
3000/4 -8.586706 0.386417 2999.187725 16.557709 -257.636908 -0.00000566 down 3.810e-07
3000/5 -8.571506 0.391525 3038.837815 16.591137 -2007.662904 -0.00000523 down 1.010e-06
3000/6 -8.556781 0.380948 2956.740925 16.653380 -1089.459627 -0.00000528 down 2.680e-06
3000/7 -8.566128 0.385875 2994.980580 16.612968 2567.840843 -0.00000275 down 7.230e-07
3000/8 -8.565062 0.386251 2997.899895 16.666848 -1957.311655 -0.00000344 down 1.280e-06
3100/1 -8.363472 0.396738 3079.294430 18.096101 16825.105007 0.00001079 up 3.870e-05
3100/2 -8.352163 0.395888 3072.700985 18.140431 17948.934025 0.00001307 up 4.400e-05
3100/3 -8.539716 0.404878 3142.471995 16.842497 -2310.645615 -0.00000146 down 1.110e-07
3100/4 -8.546139 0.396580 3078.073525 16.711235 -1330.670992 -0.00000064 down 1.480e-06
3200/1 -8.358377 0.404119 3136.583500 17.680467 28930.002250 0.00002048 up 5.080e-05
3200/2 -8.352338 0.408415 3169.925295 17.849851 24459.551300 0.00001576 up 8.260e-05
3200/3 -8.359577 0.405258 3145.425560 17.749816 20621.676650 0.00001643 up 4.020e-05
3200/4 -8.362909 0.407408 3162.113390 17.716039 17419.655416 0.00001510 up 4.110e-05
3600/1 -8.257073 0.464560 3605.697980 19.102785 15020.044114 0.00000425 up 6.530e-05
500/1 -9.010551 0.064175 498.093149 14.955411 801.695943 0.00000006 up 7.630e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 22
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 | 8 | 0 | 8
3000 | 8 | 0 | 8
3100 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3103.58 K
Uncertainty = 23.23 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/cost_table.out
Collected 110 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 110
Total wall time = 31:51:10
Total seconds = 114670
Total GPU hours = 31.85
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3103.57768491349
STD_LMP = 23.233508630054878
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.56919114
PBE_energy_eV_per_atom = -8.62026747
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.35275649
PBE_energy_eV_per_atom = -8.40936804
DH_LMP_raw_PBE = 0.21643464 eV/atom
DH_LMP_PBE = 0.18652456 eV/atom
DH_PBE = 0.18098935 eV/atom
Cp_solid_PBE = 1.78282608e-04 eV/atom/K
Cp_liquid_PBE = 2.29582096e-04 eV/atom/K
Cp_avg_PBE = 2.03932352e-04 eV/atom/K
DeltaT_PBE = 146.67 K
DH_raw_PBE = 0.21089943 eV/atom
MT_PBE = 3011.47738886 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.