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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa
sjplimp authoredgit-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa
log.15Feb16.min.g++.4 4.95 KiB
LAMMPS (15 Feb 2016)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
#dump 1 all atom 100 dump.min
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
thermo 100
run 1000
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 = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47676 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136053 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213737 0 2.532518 15.162759
700 3.2123636 -0.67641846 0 2.5319297 16.31059
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.0792709 on 4 procs for 1000 steps with 800 atoms
Performance: 5449666.950 tau/day, 12614.970 timesteps/s
94.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033109 | 0.03398 | 0.035743 | 0.6 | 42.87
Neigh | 0.013423 | 0.013508 | 0.013607 | 0.1 | 17.04Comm | 0.019584 | 0.022177 | 0.023639 | 1.0 | 27.98
Output | 0.0001688 | 0.00018328 | 0.00020313 | 0.1 | 0.23
Modify | 0.0031462 | 0.0032172 | 0.0032594 | 0.1 | 4.06
Other | | 0.006205 | | | 7.83
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 170.25 ave 174 max 167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 1934.75 ave 1972 max 1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7739
Ave neighs/atom = 9.67375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
#dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60176 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
1050 3.3058424 -2.8318266 0 0.46988351 1.5980106
1100 3.3058424 -2.8658339 0 0.43587618 1.7013061
1150 3.3058424 -2.8788056 0 0.42290443 1.6855503
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
1250 3.3058424 -2.8877971 0 0.413913 1.7276622
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
Loop time of 0.053865 on 4 procs for 300 steps with 800 atoms
98.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.770768629298 -2.88879411525 -2.88879694984
Force two-norm initial, final = 1950.95 0.825241
Force max component initial, final = 374.098 0.224821
Final line search alpha, max atom move = 0.410301 0.0922441
Iterations, force evaluations = 300 595
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032029 | 0.032993 | 0.034442 | 0.5 | 61.25
Neigh | 0.0037003 | 0.0038341 | 0.0038917 | 0.1 | 7.12
Comm | 0.0051906 | 0.0071514 | 0.0082016 | 1.4 | 13.28
Output | 8.1778e-05 | 8.5294e-05 | 9.5844e-05 | 0.1 | 0.16
Modify | 0.00035262 | 0.00036818 | 0.00039029 | 0.1 | 0.68
Other | | 0.009433 | | | 17.51
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 172.5 ave 175 max 169 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1757 ave 1793 max 1721 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 7028
Ave neighs/atom = 8.785
Neighbor list builds = 59
Dangerous builds = 0
Total wall time: 0:00:00