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Steve Plimpton authoredSteve Plimpton authored
log.5Oct16.nemd.g++.1 6.62 KiB
LAMMPS (5 Oct 2016)
# 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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 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 = 24 19 3
Memory usage per processor = 2.49357 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855
2000 1.0158438 0.33502643 0 1.3445212 7.2638652 189.52855
3000 1.0968167 0.3149227 0 1.4048843 7.0653223 189.52855
4000 1.0070993 0.40611915 0 1.4069241 7.7283521 189.52855
5000 1.1153133 0.2674828 0 1.3758254 6.2949171 189.52855
6000 1.0170665 0.25843673 0 1.2691466 6.049412 189.52855
7000 1.0224605 0.20974914 0 1.2258193 5.5104976 189.52855
8000 0.96149374 0.24035439 0 1.1958388 5.4179146 189.52855
9000 0.87759014 0.2590493 0 1.1311545 5.8711239 189.52855
10000 0.83791968 0.23477897 0 1.0674617 5.666904 189.52855
11000 0.87702487 0.22958877 0 1.1011322 5.9068062 189.52855
12000 0.81507294 0.26375817 0 1.0737369 5.9166925 189.52855
13000 0.85655284 0.24676491 0 1.0979643 5.6918734 189.52855
14000 0.84369293 0.27818471 0 1.1166046 6.4146184 189.52855
15000 0.90052173 0.19836095 0 1.0932544 5.2690913 189.52855
16000 0.83836874 0.26921637 0 1.1023453 5.9579526 189.52855
17000 0.90492897 0.21933098 0 1.1186041 5.6042194 189.52855 18000 0.90113412 0.24880908 0 1.1443111 6.0634846 189.52855
19000 1.0160445 0.17252962 0 1.1822239 5.3149334 189.52855
20000 0.96217234 0.2414377 0 1.1975965 5.476653 189.52855
21000 0.98229664 0.27569118 0 1.2518485 5.9340174 189.52855
22000 1.0551763 0.26997615 0 1.3185576 6.2094112 189.52855
23000 1.051999 0.34076639 0 1.3861904 7.082385 189.52855
24000 1.1350071 0.23701844 0 1.3649317 6.1829742 189.52855
25000 1.0946409 0.33366032 0 1.4214597 7.1907559 189.52855
26000 1.1511799 0.24626808 0 1.3902531 5.8469984 189.52855
27000 1.1009203 0.25653085 0 1.3505704 6.1504287 189.52855
28000 1.0521302 0.2876798 0 1.3332342 5.9906187 189.52855
29000 1.0518465 0.21853 0 1.2638025 5.6577549 189.52855
30000 0.97264625 0.28758145 0 1.2541487 6.5769804 189.52855
31000 1.0133579 0.31575837 0 1.3227828 6.6650893 189.52855
32000 1.0714324 0.28757036 0 1.3523063 6.2682059 189.52855
33000 1.0739451 0.28062459 0 1.3478575 6.6862746 189.52855
34000 1.0056867 0.38289586 0 1.382297 7.1120131 189.52855
35000 1.0911349 0.26370939 0 1.3480247 6.1476048 189.52855
36000 1.0618618 0.28269593 0 1.3379211 6.9414608 189.52855
37000 1.0704991 0.29974994 0 1.3635585 7.0834346 189.52855
38000 1.1087507 0.2682201 0 1.3700411 5.8506019 189.52855
39000 1.1303733 0.22362416 0 1.3469326 5.2500269 189.52855
40000 1.0174248 0.28956571 0 1.3006316 6.4491571 189.52855
41000 0.95981887 0.29162143 0 1.2454414 6.4658646 189.52855
42000 0.88302144 0.30432252 0 1.1818251 6.7401923 189.52855
43000 0.93164419 0.25110308 0 1.1769245 5.9067383 189.52855
44000 0.98352598 0.23322873 0 1.2106077 5.5606585 189.52855
45000 1.0247245 0.26503082 0 1.2833508 6.533394 189.52855
46000 0.93004532 0.32277782 0 1.2470104 6.4689179 189.52855
47000 1.0653176 0.29185413 0 1.3505135 6.9534569 189.52855
48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855
49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855
50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855
Loop time of 1.14585 on 1 procs for 50000 steps with 160 atoms
Performance: 18850616.224 tau/day, 43635.686 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.91
Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 15.19
Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.07
Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03
Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 58.11
Other | | 0.06522 | | | 5.69
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 362 ave 362 max 362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 362
Ave neighs/atom = 2.2625
Neighbor list builds = 5256
Dangerous builds = 0
Total wall time: 0:00:01