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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-30 22:50:33 +00:00
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LAMMPS (1 Feb 2014)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Memory usage per processor = 2.06269 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855
2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855
3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855
4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855
5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855
6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855
7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855
8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855
9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855
10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855
11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855
12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855
13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855
14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855
15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855
16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855
17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855
18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855
19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855
20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855
21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855
22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855
23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855
24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855
25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855
26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855
27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855
28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855
29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855
30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855
31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855
32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855
33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855
34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855
35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855
36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855
37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855
38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855
39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855
40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855
41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855
42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855
43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855
44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855
45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855
46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855
47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855
48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855
49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855
50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855
Loop time of 1.10994 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.192406 (17.3349)
Neigh time (%) = 0.139588 (12.5762)
Comm time (%) = 0.0557146 (5.01961)
Outpt time (%) = 0.000450134 (0.0405549)
Other time (%) = 0.721779 (65.0287)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 66 ave 66 max 66 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 351 ave 351 max 351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 351
Ave neighs/atom = 2.19375
Neighbor list builds = 5281
Dangerous builds = 0

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LAMMPS (1 Feb 2014)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Memory usage per processor = 2.06108 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855
2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855
3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855
4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855
5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855
6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855
7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855
8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855
9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855
10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855
11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855
12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855
13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855
14000 1.0214286 0.21791039 0 1.2329551 5.4418702 189.52855
15000 1.0398737 0.2633112 0 1.2966857 6.4069155 189.52855
16000 1.0064086 0.32204447 0 1.322163 6.9037595 189.52855
17000 0.95972629 0.32803912 0 1.2817671 6.816773 189.52855
18000 0.97474673 0.27514532 0 1.2437999 6.5619061 189.52855
19000 0.98058523 0.29730787 0 1.2717644 6.3947579 189.52855
20000 1.0096005 0.29191846 0 1.2952089 6.5005373 189.52855
21000 1.0340906 0.30603597 0 1.3336635 6.6365016 189.52855
22000 1.0986576 0.25246406 0 1.3442551 6.3254116 189.52855
23000 1.0118481 0.31753984 0 1.3230639 6.0921359 189.52855
24000 1.0766759 0.20245452 0 1.2724012 5.4505434 189.52855
25000 1.1081144 0.1941749 0 1.2953635 5.4769844 189.52855
26000 1.0100198 0.29200311 0 1.2957102 6.4496868 189.52855
27000 1.0780229 0.22518995 0 1.2964752 5.4742933 189.52855
28000 0.95411135 0.30374431 0 1.2518925 6.4759593 189.52855
29000 0.89919125 0.33340443 0 1.2269757 7.2806173 189.52855
30000 1.0252498 0.21740235 0 1.2362443 6.0225096 189.52855
31000 0.94842379 0.29574176 0 1.2382379 6.6857537 189.52855
32000 0.98564692 0.28884608 0 1.2683327 5.8893159 189.52855
33000 1.0203197 0.25128893 0 1.2652316 6.3876672 189.52855
34000 0.92927072 0.35791559 0 1.2813784 6.9518532 189.52855
35000 1.0595999 0.2526221 0 1.3055995 6.3468891 189.52855
36000 1.0080572 0.3373598 0 1.3391167 6.8836622 189.52855
37000 1.0371553 0.39107985 0 1.421753 7.8264775 189.52855
38000 1.1399348 0.32003125 0 1.4528415 6.7472192 189.52855
39000 1.1719539 0.28244065 0 1.4470698 6.1962707 189.52855
40000 1.160549 0.2692168 0 1.4225124 6.4898037 189.52855
41000 1.082068 0.31445471 0 1.3897598 7.1045082 189.52855
42000 1.1200126 0.24056295 0 1.3535754 6.1401582 189.52855
43000 1.1131393 0.25879245 0 1.3649747 5.6653752 189.52855
44000 1.0584865 0.28294496 0 1.3348159 6.7007718 189.52855
45000 1.1250306 0.22801778 0 1.346017 5.5953791 189.52855
46000 1.0799948 0.25829243 0 1.3315373 6.2101875 189.52855
47000 1.0466019 0.30437314 0 1.3444338 6.5602361 189.52855
48000 0.99707221 0.2760815 0 1.266922 6.3946457 189.52855
49000 0.96261953 0.29992833 0 1.2565315 6.7358834 189.52855
50000 0.91044957 0.33413644 0 1.2388957 6.7732395 189.52855
Loop time of 0.905642 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.0493886 (5.45344)
Neigh time (%) = 0.0384813 (4.24906)
Comm time (%) = 0.366813 (40.5031)
Outpt time (%) = 0.000886261 (0.0978601)
Other time (%) = 0.450073 (49.6966)
Nlocal: 40 ave 42 max 38 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 36.25 ave 42 max 34 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Neighs: 91 ave 103 max 84 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Total # of neighbors = 364
Ave neighs/atom = 2.275
Neighbor list builds = 5274
Dangerous builds = 0