Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps
['C', 'N', 'Gd']
elements: ['C', 'N', 'Gd']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 72928.129600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 36514.330200
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4118.134300
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 41239.419100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 15825.004570
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -7161.509706
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = 2138.857496
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 34265.297660
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 7010.197570
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 103.898230
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 21409.022610
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 10849.905220
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = -11701.287180
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 2112.835289
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/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 = 6614.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.8672195731351
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: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 20437.315400
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = 3873.185080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10828.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10790.256841010067
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 10186.225570
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -156.006110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10442.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10420.787032291564
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 3507.510330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 155.112810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 4339.453110
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 16652.564950
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 2686.328617
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -2218.137659
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -848.474240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8654.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8694.7697454259887
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 5232.055700
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -7424.714242
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -2798.831831
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -6234.253798
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = 6678.199520
Step reduced to 0.0025
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = 3479.865728
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 9703.741570
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -17537.880703
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = -6342.480148
New scale = 1.0725000000000007
==============================
Iteration 4
Current scale = 1.0725000000000007
Pressure = -1429.076010
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.69 K
Uncertainty = 178.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.3121991995026 177.54542368709019
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2502.3121991995026 177.54542368709019
possibilities:
current fit
0 2502.3121991995026 177.54542368709019
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 8000.507442
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = -4055.547550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -5558.043760
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = 22.108180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -1400.830510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -661.038230
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = -6261.433970
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = 7246.432764
Step reduced to 0.0025
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = 3447.992617
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 4850.894730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 3081.104360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 4159.722030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2532.59 K
Uncertainty = 70.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2532.6259200235672 69.962040260643775
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 1 3 4
2800 0 4 4
current fit
1 2532.6259200235672 69.962040260643775
possibilities:
current fit
1 2532.7130609003534 70.326401708585280
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 -12.077587 0.129761 1011.778880 17.243895 227.244037 -0.00000042 down 2.340e-08 P1 (1)
1500/1 -11.966938 0.193609 1509.614495 17.881608 5552.489631 -0.00000140 down 3.980e-08 P1 (1)
2000/1 -11.867743 0.258789 2017.845550 19.316189 -3362.456959 -0.00000298 down 1.770e-07 P1 (1)
2000/2 -11.898856 0.253146 1973.841710 19.053811 -4507.343074 -0.00001439 down 2.360e-07 P1 (1)
2000/3 -11.869440 0.260727 2032.950640 19.163185 -10244.997818 -0.00000583 down 3.790e-07 P1 (1)
2000/4 -11.841725 0.252137 1965.975740 19.126502 3450.210764 -0.00000502 down 8.900e-07 P1 (1)
2400/1 -11.819732 0.311223 2426.681375 19.587671 -7956.661058 -0.00000735 down 4.390e-07 P1 (1)
2400/2 -11.843744 0.309996 2417.119120 19.355185 -7610.502190 -0.00001304 down 1.980e-07 P1 (1)
2400/3 -11.776005 0.307920 2400.926270 19.755443 -92.502140 -0.00000029 down 4.730e-07 P1 (1)
2400/4 -11.744372 0.312552 2437.044030 20.340808 -7566.124246 -0.00000834 down 3.710e-06 P1 (1)
2400/5 -11.818395 0.300586 2343.746275 19.577701 -5347.778449 -0.00000242 down 1.710e-07 P1 (1)
2400/6 -11.818756 0.307416 2397.004095 19.845565 -11974.170725 -0.00001489 down 8.160e-07 P1 (1)
2400/7 -11.781159 0.309504 2413.283300 19.803650 -6308.789565 -0.00000609 down 5.710e-07 P1 (1)
2400/8 -11.856488 0.307684 2399.091585 19.321019 -4520.478615 -0.00000648 down 1.000e-06 P1 (1)
2600/1 -11.739804 0.330618 2577.910420 20.164264 -3687.951866 -0.00000506 down 7.770e-07 P1 (1)
2600/2 -11.711459 0.333584 2601.037770 20.226726 -487.793630 -0.00000440 down 6.590e-06 P1 (1)
2600/3 -11.689077 0.333711 2602.026525 20.539834 1908.816725 -0.00000053 down 9.780e-06 P1 (1)
2600/4 -11.774317 0.331994 2588.639515 19.865854 -5130.653650 -0.00001036 down 5.900e-06 P1 (1)
2800/1 -11.554163 0.359523 2803.291115 21.169433 10080.310378 0.00001424 up 5.560e-05 P1 (1)
2800/2 -11.614612 0.351215 2738.513900 20.945915 7816.188804 0.00001578 up 1.370e-05 P1 (1)
2800/3 -11.573575 0.354230 2762.022280 21.240975 9484.120984 0.00000776 up 5.840e-05 P1 (1)
2800/4 -11.709345 0.363874 2837.218075 20.492515 218.670649 -0.00000554 down 4.750e-06 P1 (1)
500/1 -12.088838 0.063590 495.826891 16.634083 -2113.335938 0.00000001 up 1.970e-08 Pm (6)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2532.62 K
Uncertainty = 69.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 70
Total wall time = 6:26:20
Total seconds = 23180
Total GPU hours = 6.44
====================================
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No output files have been received yet.