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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-26 23:02:38 +00:00
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LAMMPS (27 Mar 2011)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
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 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 500 dump.nemd id type x y z
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 1.73364 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.319555 (18.4325)
Neigh time (%) = 0.202125 (11.659)
Comm time (%) = 0.0959871 (5.53673)
Outpt time (%) = 0.0306251 (1.76652)
Other time (%) = 1.08535 (62.6052)
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 (27 Mar 2011)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
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 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 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 2.06107 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 1.0157016 0.23244337 0 1.2417968 5.2814755 189.52855
15000 0.97926185 0.25586043 0 1.2290019 5.7214261 189.52855
16000 0.97227188 0.31314055 0 1.2793357 6.8241506 189.52855
17000 0.96852981 0.35100395 0 1.3134804 7.0649028 189.52855
18000 1.1085654 0.27395528 0 1.3755921 6.7712736 189.52855
19000 0.96398963 0.37791005 0 1.3358747 7.2803968 189.52855
20000 1.1052139 0.22151699 0 1.3198233 6.1052352 189.52855
21000 1.0247925 0.27137274 0 1.2897603 6.5849207 189.52855
22000 0.93938839 0.30314207 0 1.2366593 6.595332 189.52855
23000 0.99334679 0.23591222 0 1.2230506 6.1878225 189.52855
24000 0.9073739 0.27521816 0 1.176921 5.9267087 189.52855
25000 0.94494463 0.22935535 0 1.1683941 5.9152216 189.52855
26000 0.86853642 0.29409501 0 1.1572031 5.954043 189.52855
27000 0.91743759 0.22878785 0 1.1404915 5.1643423 189.52855
28000 0.95477588 0.23984744 0 1.188656 5.7184042 189.52855
29000 0.9728079 0.302162 0 1.2688898 6.1654993 189.52855
30000 1.0845432 0.25760404 0 1.3353688 6.6720682 189.52855
31000 1.0888846 0.30003878 0 1.3821178 6.8362396 189.52855
32000 1.2042881 0.23686646 0 1.4336278 6.0455518 189.52855
33000 1.0808179 0.39386743 0 1.4679303 7.7909089 189.52855
34000 1.1867656 0.28673543 0 1.4660837 6.5948047 189.52855
35000 0.97028185 0.41374453 0 1.3779621 7.7807884 189.52855
36000 1.0002227 0.27651055 0 1.2704819 7.3760836 189.52855
37000 0.94660455 0.24652778 0 1.187216 6.332323 189.52855
38000 0.83178765 0.28892942 0 1.1155184 6.4123419 189.52855
39000 0.86265113 0.22371815 0 1.0809777 5.2045565 189.52855
40000 0.80881572 0.28461642 0 1.088377 6.5566203 189.52855
41000 0.94600979 0.1896898 0 1.129787 4.6552838 189.52855
42000 0.92929867 0.21915148 0 1.142642 5.2363189 189.52855
43000 0.90225107 0.25879289 0 1.1554049 5.4810849 189.52855
44000 0.93214308 0.25236925 0 1.1786864 5.90167 189.52855
45000 0.94582471 0.25130262 0 1.1912159 5.8566866 189.52855
46000 0.981087 0.23592648 0 1.2108817 5.5938166 189.52855
47000 0.92897315 0.28026887 0 1.2034359 6.4933631 189.52855
48000 0.94342409 0.25722392 0 1.1947516 5.9003272 189.52855
49000 0.95473713 0.24804712 0 1.1968171 5.451928 189.52855
50000 0.93532095 0.24225736 0 1.1717326 5.9796847 189.52855
Loop time of 1.40921 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.0880941 (6.25131)
Neigh time (%) = 0.0557205 (3.95402)
Comm time (%) = 0.611955 (43.4254)
Outpt time (%) = 0.0255623 (1.81394)
Other time (%) = 0.627878 (44.5553)
Nlocal: 40 ave 41 max 38 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 35.75 ave 41 max 33 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs: 86.75 ave 90 max 82 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 347
Ave neighs/atom = 2.16875
Neighbor list builds = 5286
Dangerous builds = 0