Melting Temperature Fit
Download MPFit Figure
====================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.329831540000001
-12.826635260000000 7.2558406399999997 0.0000000000000000
7.6959825700000000 10.883760960000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.330 14.737 13.330 95.768 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
0.0000000000000000 -5.5687689118037405E-002 3.7125126078691603E-002
0.0000000000000000 3.9377149717922007E-002 6.5628570805117803E-002
-7.5019702762125079E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 42 42 total: 84
====================================================================================================
/projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [42, 42]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 13342.526100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8264.208430
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3901.521300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 11305.181730
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 7702.770010
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 4305.101910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12192.541860
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 10352.858129
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 8234.636960
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 6399.341010
New scale = 1.08
==============================
Iteration 5
Current scale = 1.08
Pressure = 4844.564780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 11890.240533
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 9810.495940
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 8986.780340
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 7228.391130
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 5732.418660
New scale = 1.1300000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7610.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.4915967756488
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7801.949529
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 4662.374560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7318.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7336.9032725428624
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7660.169771
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5024.117840
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3280.355950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.68 K
Uncertainty = 7347.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7333.3888935553850
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5658.561390
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3822.872540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4106.418940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4724.968270
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2341.399320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2866.861530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4367.961040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1139.62 K
Uncertainty = 229.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1139.2512869719560 228.63495152765609
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1572.609350
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1217.17 K
Uncertainty = 99.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.9163010272971 100.46172335182760
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 949.382273
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1141.045207
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1420.898090
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.56 K
Uncertainty = 34.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.5650016540446 35.020413578106300
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.5650016540446 35.020413578106300
possibilities:
current fit
0 1249.5650016540446 35.020413578106300
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 -3.260448 0.127229 990.181023 38.328014 -873.129341 0.00000372 up 2.100e-07
1125/1 -3.234153 0.142959 1112.602455 39.308335 347.959536 0.00000203 up 2.070e-06
1125/2 -3.235741 0.144712 1126.247458 39.166071 -21.171297 0.00000164 up 2.950e-07
1125/3 -3.238114 0.144657 1125.819880 39.103354 -5.458609 0.00000128 up 4.900e-07
1125/4 -3.233373 0.142885 1112.022530 39.257487 -40.971564 0.00000299 up 9.140e-08
1250/1 -3.204263 0.158392 1232.712815 40.423308 810.999281 0.00000563 up 9.270e-07
1250/2 -3.200308 0.158598 1234.311355 40.757247 597.488513 0.00000503 up 3.850e-06
1250/3 -3.193347 0.158817 1236.018600 40.616043 809.702433 0.00000573 up 1.190e-06
1250/4 -3.174476 0.157499 1225.762460 40.629282 3532.435823 0.00001070 up 1.100e-05
1375/1 -3.126191 0.173217 1348.087565 42.019604 4888.564630 0.00001341 up 4.480e-05
1375/2 -3.117808 0.173313 1348.839695 42.301012 4400.264485 0.00001405 up 5.230e-05
1375/3 -3.154780 0.173007 1346.452700 41.925149 2321.559131 0.00000736 up 1.190e-05
1375/4 -3.111646 0.173813 1352.723990 42.710564 5256.277940 0.00001549 up 4.410e-05
1500/1 -3.075814 0.192973 1501.841325 45.432652 3552.894070 0.00000463 up 1.530e-04
2000/1 -2.992297 0.258731 2013.614980 50.366259 3266.109451 0.00000302 up 2.200e-04
500/1 -3.356572 0.064067 498.607954 34.877704 -1121.846708 0.00000019 up 1.930e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.50 K
Uncertainty = 34.95 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 48
Total wall time = 4:48:20
Total seconds = 17300
Total GPU hours = 4.81
====================================
/projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [42, 42]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.56 K
Uncertainty = 34.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.3971505135735 34.834307403650115
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.3971505135735 34.834307403650115
possibilities:
current fit
0 1249.3971505135735 34.834307403650115
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1312.5000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1312, 1312, 4
Adaptive temp step = 100
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
/projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [42, 42]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.64 K
Uncertainty = 34.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.4938141955085 34.797498456683968
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.4938141955085 34.797498456683968
possibilities:
current fit
0 1249.4938141955085 34.797498456683968
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1312.5000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1312, 1312, 4
Adaptive temp step = 100
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4276.809940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5292.884580
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3488.591380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3807.569170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2825.295240
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 8
Adaptive temp step = 100
Start running job (temp, id) 1250 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3472.030690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4038.662010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3816.668820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3405.027640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 6 | 2 | 8
1312 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1279.56 K
Uncertainty = 24.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1279.6688341702425 24.795840789175521
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 6 2 8
1312 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1279.6688341702425 24.795840789175521
possibilities:
current fit
1 1279.6917066535084 24.780243800573057
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 -3.260448 0.127229 990.181023 38.328014 -873.129341 0.00000372 up 2.100e-07
1125/1 -3.234153 0.142959 1112.602455 39.308335 347.959536 0.00000203 up 2.070e-06
1125/2 -3.235741 0.144712 1126.247458 39.166071 -21.171297 0.00000164 up 2.950e-07
1125/3 -3.238114 0.144657 1125.819880 39.103354 -5.458609 0.00000128 up 4.900e-07
1125/4 -3.233373 0.142885 1112.022530 39.257487 -40.971564 0.00000299 up 9.140e-08
1250/1 -3.204263 0.158392 1232.712815 40.423308 810.999281 0.00000563 up 9.270e-07
1250/2 -3.200308 0.158598 1234.311355 40.757247 597.488513 0.00000503 up 3.850e-06
1250/3 -3.193347 0.158817 1236.018600 40.616043 809.702433 0.00000573 up 1.190e-06
1250/4 -3.174476 0.157499 1225.762460 40.629282 3532.435823 0.00001070 up 1.100e-05
1250/5 -3.187561 0.160136 1246.284770 40.654468 2066.181250 0.00000809 up 2.060e-06
1250/6 -3.204084 0.160676 1250.484010 40.585316 153.891936 0.00000436 up 1.280e-07
1250/7 -3.188376 0.158634 1234.598345 40.467753 2124.751182 0.00000628 up 1.380e-06
1250/8 -3.199362 0.158649 1234.712550 40.450805 1001.614139 0.00000440 up 3.490e-07
1312/1 -3.122588 0.164673 1281.594625 42.415978 4381.955340 0.00000988 up 4.950e-05
1312/2 -3.123898 0.163698 1274.009320 42.284313 4411.540810 0.00001554 up 5.090e-05
1312/3 -3.155926 0.165564 1288.525070 41.945354 2804.078912 0.00000801 up 1.510e-05
1312/4 -3.164988 0.165246 1286.052540 41.530562 2721.515645 0.00000809 up 2.450e-06
1375/1 -3.126191 0.173217 1348.087565 42.019604 4888.564630 0.00001341 up 4.480e-05
1375/2 -3.117808 0.173313 1348.839695 42.301012 4400.264485 0.00001405 up 5.230e-05
1375/3 -3.154780 0.173007 1346.452700 41.925149 2321.559131 0.00000736 up 1.190e-05
1375/4 -3.111646 0.173813 1352.723990 42.710564 5256.277940 0.00001549 up 4.410e-05
1500/1 -3.075814 0.192973 1501.841325 45.432652 3552.894070 0.00000463 up 1.530e-04
2000/1 -2.992297 0.258731 2013.614980 50.366259 3266.109451 0.00000302 up 2.200e-04
500/1 -3.356572 0.064067 498.607954 34.877704 -1121.846708 0.00000019 up 1.930e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 6 | 2 | 8
1312 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1279.69 K
Uncertainty = 24.88 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 65
Total wall time = 12:45:52
Total seconds = 45952
Total GPU hours = 12.76
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1279.688581786054
STD_LMP = 24.88449634152353
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.19007410
PBE_energy_eV_per_atom = -3.18264845
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.14148300
PBE_energy_eV_per_atom = -3.13847985
DH_LMP_raw_PBE = 0.04859110 eV/atom
DH_LMP_PBE = 0.04223948 eV/atom
DH_PBE = 0.03781698 eV/atom
Cp_solid_PBE = 2.31811239e-04 eV/atom/K
Cp_liquid_PBE = 2.16387702e-04 eV/atom/K
Cp_avg_PBE = 2.24099470e-04 eV/atom/K
DeltaT_PBE = 28.34 K
DH_raw_PBE = 0.04416860 eV/atom
MT_PBE = 1145.70450210 K
K1 Cl1 1.0 3.8479907799999999 0.0000000000000000 2.2216385900000000 1.2826639300000000 3.6279203199999999 2.2216385900000000 0.0000000000000000 0.0000000000000000 4.4432771799999999 K Cl 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 K 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.