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0.682728 +-0.18407 0 0.18407 0.682728 0 -0.682728 0.18407 0 +93 1 15 +3 +0.5 0.5 1 1.94289e-16 0 0 -0.217124 0.534968 0 -0.354733 +-0.455519 0 0.571858 -0.0794486 0 +94 1 12 +2 +0.497386 0.0026143 0.5 -0.0360599 0 0 -0.0361546 -0.498691 0 0.0361546 +0.498691 0 +95 1 21 +5 +1.80902 1.80902 3.61803 2.08167e-16 0 0 -0.180758 -0.831224 0 0.734684 +-0.428774 0 0.634818 0.566227 0 -0.342345 0.778721 0 -0.846398 -0.0849512 +0 +96 1 15 +3 +0.5 0.5 1 -5.55112e-17 0 0 -0.539374 0.205934 0 0.0913431 +-0.570079 0 0.448031 0.364145 0 +97 1 24 +6 +3 3 6 -2.56739e-16 0 0 -0.47 -0.882666 0 0.529411 +-0.848365 0 0.999412 0.0343011 0 0.47 0.882666 0 -0.529411 0.848365 +0 -0.999412 -0.0343011 0 +98 1 21 +5 +1.80902 1.80902 3.61803 0 0 0 0.541727 -0.655849 0 0.791153 +0.312545 0 -0.0527683 0.849013 0 -0.823765 0.212174 0 -0.456347 -0.717882 +0 +99 1 21 +5 +1.80902 1.80902 3.61803 -2.22045e-16 0 0 0.370965 -0.765501 0 0.842669 +0.116255 0 0.149834 0.837351 0 -0.750067 0.401256 0 -0.6134 -0.589361 +0 +100 1 21 +5 +1.80902 1.80902 3.61803 0 0 0 -0.764836 -0.372333 0 0.117763 +-0.84246 0 0.837618 -0.148335 0 0.399914 0.750784 0 -0.590458 0.612345 +0 diff --git a/examples/body/in.body b/examples/body/in.body new file mode 100644 index 000000000..9f1132b80 --- /dev/null +++ b/examples/body/in.body @@ -0,0 +1,23 @@ +# 2d polygon nparticle bodies + +units lj +dimension 2 +atom_style body nparticle 2 6 + +read_data data.body + +velocity all create 1.44 87287 loop geom + +pair_style body 5.0 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin + +fix 1 all nve/body +fix 2 all enforce2d + +#compute 1 all body/local type 1 2 3 +#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo 500 +run 10000 diff --git a/examples/body/log.body.31Jan13.linux.1 b/examples/body/log.body.31Jan13.linux.1 new file mode 100644 index 000000000..1aeede777 --- /dev/null +++ b/examples/body/log.body.31Jan13.linux.1 @@ -0,0 +1,70 @@ +LAMMPS (27 Jan 2013) +# 2d polygon nparticle bodies + +units lj +dimension 2 +atom_style body nparticle 2 6 + +read_data data.body + orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5) + 1 by 1 by 1 MPI processor grid + 100 atoms + 100 bodies + +velocity all create 1.44 87287 loop geom + +pair_style body 5.0 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin + +fix 1 all nve/body +fix 2 all enforce2d + +compute 1 all body/local type 1 2 3 +dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo 500 +run 10000 +Memory usage per processor = 3.45473 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.63799525 0 0.78760475 -0.15028724 + 500 1.5537157 -1.5243356 0 0.013843001 0.2654775 + 1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415 + 1500 1.6994347 -1.7246456 0 -0.04220525 0.3664501 + 2000 1.6587022 -1.6970163 0 -0.054901081 0.10137795 + 2500 1.7859516 -1.8212698 0 -0.053177671 0.35400181 + 3000 1.7865459 -1.730183 0 0.038497352 0.28330983 + 3500 2.0521408 -1.98222 0 0.049399375 0.088928245 + 4000 1.721448 -1.7409775 0 -0.036743968 0.12815274 + 4500 1.6189244 -1.7257177 0 -0.12298249 0.21501422 + 5000 1.5828072 -1.6501894 0 -0.083210213 0.33447691 + 5500 1.8562352 -1.7632936 0 0.074379269 0.24273308 + 6000 1.4818079 -1.6942298 0 -0.22723999 0.22470999 + 6500 1.5229137 -1.6249423 0 -0.11725778 -0.043041211 + 7000 1.5930761 -1.5349749 0 0.04217044 0.072621368 + 7500 1.7251412 -1.7620322 0 -0.05414237 -0.052083575 + 8000 1.7843737 -1.6422594 0 0.12427062 0.3924994 + 8500 1.9344759 -1.7880774 0 0.12705368 0.32652919 + 9000 1.6338929 -1.6889133 0 -0.071359354 0.3793827 + 9500 1.5180082 -1.7729127 0 -0.27008457 0.27223707 + 10000 1.6133128 -1.7939587 0 -0.19677903 0.18983194 +Loop time of 2.09831 on 1 procs for 10000 steps with 100 atoms + +Pair time (%) = 1.82682 (87.0617) +Neigh time (%) = 0.0154643 (0.736989) +Comm time (%) = 0.0328307 (1.56463) +Outpt time (%) = 0.0439582 (2.09493) +Other time (%) = 0.179232 (8.54173) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 85 ave 85 max 85 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 424 ave 424 max 424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 424 +Ave neighs/atom = 4.24 +Neighbor list builds = 795 +Dangerous builds = 83 diff --git a/examples/body/log.body.31Jan13.linux.2 b/examples/body/log.body.31Jan13.linux.2 new file mode 100644 index 000000000..6751a9824 --- /dev/null +++ b/examples/body/log.body.31Jan13.linux.2 @@ -0,0 +1,70 @@ +LAMMPS (27 Jan 2013) +# 2d polygon nparticle bodies + +units lj +dimension 2 +atom_style body nparticle 2 6 + +read_data data.body + orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5) + 2 by 1 by 1 MPI processor grid + 100 atoms + 100 bodies + +velocity all create 1.44 87287 loop geom + +pair_style body 5.0 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin + +fix 1 all nve/body +fix 2 all enforce2d + +compute 1 all body/local type 1 2 3 +dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo 500 +run 10000 +Memory usage per processor = 3.4303 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.63799525 0 0.78760475 -0.15028724 + 500 1.5537157 -1.5243356 0 0.013843001 0.2654775 + 1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415 + 1500 1.6994347 -1.7246456 0 -0.042205232 0.3664501 + 2000 1.6586967 -1.6970079 0 -0.054898132 0.1013876 + 2500 1.7943064 -1.8233324 0 -0.046969013 0.35643174 + 3000 1.7355506 -1.799582 0 -0.081386908 0.18919569 + 3500 1.7000767 -1.7231043 0 -0.040028341 0.30290232 + 4000 1.6930311 -1.7576092 0 -0.08150844 0.30834318 + 4500 1.7386122 -1.7631104 0 -0.041884373 0.29240818 + 5000 1.57071 -1.8286473 0 -0.27364441 0.25926746 + 5500 1.5922931 -1.6515552 0 -0.07518501 0.23135944 + 6000 1.6860919 -1.712596 0 -0.043365016 0.22250261 + 6500 1.4659862 -1.5948003 0 -0.14347396 0.17414312 + 7000 1.6578388 -1.7869357 0 -0.14567529 0.20935119 + 7500 1.8374862 -1.7395846 0 0.079526686 0.3752619 + 8000 1.6424345 -1.6536472 0 -0.027637089 0.32951585 + 8500 1.5748788 -1.6941696 0 -0.13503954 0.10036347 + 9000 1.6742149 -1.6396074 0 0.017865361 0.37994919 + 9500 1.6805117 -1.6372994 0 0.026407243 0.30494031 + 10000 1.7515522 -1.7145205 0 0.019516206 0.086555974 +Loop time of 1.17662 on 2 procs for 10000 steps with 100 atoms + +Pair time (%) = 0.914773 (77.7458) +Neigh time (%) = 0.00833547 (0.708425) +Comm time (%) = 0.117286 (9.96807) +Outpt time (%) = 0.0376686 (3.20142) +Other time (%) = 0.098557 (8.37628) + +Nlocal: 50 ave 52 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 63 ave 66 max 60 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 214.5 ave 234 max 195 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 429 +Ave neighs/atom = 4.29 +Neighbor list builds = 810 +Dangerous builds = 122