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lammps/examples/USER/misc/ees/log.23Jun17.fix_wall.g++.4
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log.23Jun17.fix_wall.g++.4
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LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style ellipsoid
boundary p p f
read_data Data_wall
orthogonal box = (0 0 0) to (60 60 60)
1 by 2 by 2 MPI processor grid
reading atoms ...
1 atoms
1 ellipsoids
reading velocities ...
1 velocities
#------------------------------------#
pair_style resquared 1
pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
#------------------------------------#
timestep 0.0002
#------------------------------------#
compute temp all temp/asphere
thermo_modify temp temp
fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
fix NVE all nve/asphere
#------------------------------------#
compute qw all property/atom quatw
compute qi all property/atom quati
compute qj all property/atom quatj
compute qk all property/atom quatk
#------------------------------------#
thermo 500
#dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk
run 40000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 93 93 93
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair resquared, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.128 | 5.41 | 5.753 Mbytes
Step Temp Press TotEng f_EES_substrate f_EES_substrate[1]
0 0 0.00054301475 0 0 0
500 0 0.00054301501 0 -0.002011167 -0.00089853601
1000 0 0.0005430153 0 -0.0021039425 -0.00095953758
1500 0 0.00054301561 0 -0.0022030914 -0.0010262478
2000 0 0.00054301593 0 -0.002309218 -0.0010993652
2500 0 0.00054301628 0 -0.0024230015 -0.0011796956
3000 0 0.00054301666 0 -0.0025452078 -0.0012681725
3500 0 0.00054301707 0 -0.0026767034 -0.0013658817
4000 0 0.00054301751 0 -0.0028184722 -0.0014740918
4500 0 0.00054301798 0 -0.0029716352 -0.0015942917
5000 0 0.00054301849 0 -0.0031374752 -0.0017282378
5500 0 0.00054301905 0 -0.0033174662 -0.0018780129
6000 0 0.00054301965 0 -0.0035133093 -0.0020461007
6500 0 0.00054302031 0 -0.0037269778 -0.0022354811
7000 0 0.00054302103 0 -0.0039607721 -0.0024497521
7500 0 0.00054302182 0 -0.0042173892 -0.0026932881
8000 0 0.0005430227 0 -0.0045000102 -0.0029714471
8500 0 0.00054302366 0 -0.0048124114 -0.003290844
9000 0 0.00054302473 0 -0.0051591071 -0.0036597154
9500 0 0.00054302592 0 -0.0055455349 -0.0040884113
10000 0 0.00054302726 0 -0.0059782985 -0.0045900652
10500 0 0.00054302876 0 -0.0064654891 -0.0051815166
11000 0 0.00054303046 0 -0.0070171161 -0.0058845936
11500 0 0.0005430324 0 -0.0076456899 -0.0067279075
12000 0 0.00054303463 0 -0.0083670175 -0.0077493697
12500 0 0.00054303721 0 -0.0092012967 -0.0089996821
13000 0 0.00054304021 0 -0.010174616 -0.010546991
13500 0 0.00054304375 0 -0.011320967 -0.012482357
14000 0 0.00054304796 0 -0.012684757 -0.01492338
14500 0 0.00054305301 0 -0.014323176 -0.01800425
15000 0 0.00054305913 0 -0.016305242 -0.021804766
15500 0 0.0005430665 0 -0.018693849 -0.026019991
16000 0 0.00054307501 0 -0.021450982 -0.028460977
16500 0 0.0005430828 0 -0.023974925 -0.017549988
17000 0 0.00054307849 0 -0.022577692 0.07296284
17500 0 0.00054298744 0 0.0069237358 0.72962844
18000 0 0.00054212125 0 0.28756839 7.5171061
18500 0 0.00052809177 0 4.8331004 159.56814
19000 0 0.00019717774 0 112.04947 5692.3379
19500 0 0.00051978321 0 7.5250598 262.38764
20000 0 0.00054179603 0 0.39293697 10.289153
20500 0 0.00054296932 0 0.01279406 0.89377639
21000 0 0.00054308425 0 -0.02444466 0.081890707
21500 0 0.0005430907 0 -0.026532401 -0.021386086
22000 0 0.00054308271 0 -0.023944983 -0.032642459
22500 0 0.00054307381 0 -0.02106205 -0.029524272
23000 0 0.00054306612 0 -0.018569361 -0.024753431
23500 0 0.00054305976 0 -0.01650866 -0.020566675
24000 0 0.00054305452 0 -0.014811253 -0.017216347
24500 0 0.00054305017 0 -0.013402896 -0.014581066
25000 0 0.00054304653 0 -0.012222687 -0.01250069
25500 0 0.00054304345 0 -0.011223677 -0.0108418
26000 0 0.00054304081 0 -0.010370111 -0.0095034766
26500 0 0.00054303854 0 -0.0096346546 -0.0084112161
27000 0 0.00054303657 0 -0.0089962072 -0.0075100751
27500 0 0.00054303485 0 -0.0084382935 -0.0067592209
28000 0 0.00054303334 0 -0.0079478992 -0.0061279726
28500 0 0.000543032 0 -0.0075146283 -0.0055930001
29000 0 0.00054303081 0 -0.0071300893 -0.0051363504
29500 0 0.00054302976 0 -0.0067874426 -0.00474405
30000 0 0.00054302881 0 -0.0064810641 -0.0044051051
30500 0 0.00054302796 0 -0.0062062911 -0.0041107799
31000 0 0.0005430272 0 -0.0059592289 -0.0038540677
31500 0 0.00054302651 0 -0.0057366023 -0.0036293011
32000 0 0.00054302589 0 -0.0055356393 -0.0034318592
32500 0 0.00054302533 0 -0.0053539804 -0.0032579475
33000 0 0.00054302482 0 -0.0051896066 -0.0031044289
33500 0 0.00054302436 0 -0.0050407818 -0.0029686945
34000 0 0.00054302395 0 -0.0049060063 -0.002848562
34500 0 0.00054302357 0 -0.0047839795 -0.002742197
35000 0 0.00054302323 0 -0.0046735688 -0.0026480503
35500 0 0.00054302292 0 -0.0045737849 -0.0025648085
36000 0 0.00054302264 0 -0.0044837605 -0.0024913535
36500 0 0.00054302239 0 -0.0044027327 -0.0024267309
37000 0 0.00054302217 0 -0.0043300292 -0.0023701236
37500 0 0.00054302197 0 -0.0042650554 -0.0023208304
38000 0 0.00054302179 0 -0.0042072838 -0.0022782486
38500 0 0.00054302163 0 -0.0041562461 -0.0022418592
39000 0 0.0005430215 0 -0.0041115244 -0.0022112152
39500 0 0.00054302138 0 -0.0040727453 -0.0021859312
40000 0 0.00054302127 0 -0.0040395743 -0.0021656748
Loop time of 0.216115 on 4 procs for 40000 steps with 1 atoms
Performance: 3198303.409 tau/day, 185087.003 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0020442 | 0.0047204 | 0.012008 | 6.1 | 2.18
Neigh | 0.0069654 | 0.0072649 | 0.0074701 | 0.2 | 3.36
Comm | 0.024762 | 0.039833 | 0.056166 | 7.4 | 18.43
Output | 0.0020285 | 0.0023268 | 0.0026891 | 0.5 | 1.08
Modify | 0.0081856 | 0.013537 | 0.029052 | 7.7 | 6.26
Other | | 0.1484 | | | 68.68
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 33
Dangerous builds = 0
Total wall time: 0:00:00
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