From 133fbb4d925956d34a7629aae076dafc05545e7e Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 5 Oct 2007 17:53:44 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@967 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/colloid/in.colloid | 2 +- .../colloid/log.colloid.22Jun07.liberty.4 | 80 ---- examples/colloid/log.colloid.22Jun07.linux.1 | 80 ---- examples/colloid/log.colloid.5Oct07.linux.1 | 120 ++++++ examples/colloid/log.colloid.5Oct07.linux.4 | 120 ++++++ examples/crack/log.crack.22Jun07.liberty.4 | 129 ------ ...Jun07.linux.1 => log.crack.5Oct07.linux.1} | 72 ++-- examples/crack/log.crack.5Oct07.linux.4 | 129 ++++++ examples/dipole/log.dipole.22Jun07.liberty.4 | 83 ---- examples/dipole/log.dipole.22Jun07.linux.1 | 83 ---- examples/dipole/log.dipole.5Oct07.linux.1 | 83 ++++ examples/dipole/log.dipole.5Oct07.linux.4 | 83 ++++ .../ellipse/log.ellipse.22Jun07.liberty.4 | 141 ------- examples/ellipse/log.ellipse.22Jun07.linux.1 | 141 ------- examples/ellipse/log.ellipse.5Oct07.linux.1 | 141 +++++++ examples/ellipse/log.ellipse.5Oct07.linux.4 | 141 +++++++ .../flow/log.flow.couette.22Jun07.liberty.4 | 122 ------ .../flow/log.flow.couette.22Jun07.linux.1 | 122 ------ examples/flow/log.flow.couette.5Oct07.linux.1 | 122 ++++++ examples/flow/log.flow.couette.5Oct07.linux.4 | 122 ++++++ .../flow/log.flow.poiss.22Jun07.liberty.4 | 122 ------ ....linux.1 => log.flow.poiss.5Oct07.linux.1} | 68 +-- examples/flow/log.flow.poiss.5Oct07.linux.4 | 122 ++++++ examples/friction/in.friction | 3 +- .../friction/log.friction.22Jun07.liberty.4 | 140 ------- .../friction/log.friction.22Jun07.linux.1 | 140 ------- examples/friction/log.friction.5Oct07.linux.1 | 140 +++++++ examples/friction/log.friction.5Oct07.linux.4 | 140 +++++++ examples/indent/log.indent.22Jun07.liberty.4 | 169 -------- examples/indent/log.indent.22Jun07.linux.1 | 169 -------- examples/indent/log.indent.5Oct07.linux.1 | 169 ++++++++ examples/indent/log.indent.5Oct07.linux.4 | 169 ++++++++ .../indent/log.indent.min.22Jun07.liberty.4 | 382 ----------------- .../indent/log.indent.min.22Jun07.linux.1 | 386 ------------------ examples/indent/log.indent.min.5Oct07.linux.1 | 382 +++++++++++++++++ examples/indent/log.indent.min.5Oct07.linux.4 | 384 +++++++++++++++++ examples/meam/in.meam.shear | 3 +- ...2Jun07.linux.1 => log.meam.5Oct07.linux.1} | 16 +- ...un07.liberty.4 => log.meam.5Oct07.linux.4} | 16 +- ....linux.1 => log.meam.shear.5Oct07.linux.1} | 80 ++-- ...iberty.4 => log.meam.shear.5Oct07.linux.4} | 88 ++-- examples/melt/log.melt.22Jun07.liberty.4 | 57 --- ...2Jun07.linux.1 => log.melt.5Oct07.linux.1} | 16 +- examples/melt/log.melt.5Oct07.linux.4 | 57 +++ .../micelle/log.micelle.22Jun07.liberty.4 | 200 --------- examples/micelle/log.micelle.22Jun07.linux.1 | 200 --------- examples/micelle/log.micelle.5Oct07.linux.1 | 200 +++++++++ examples/micelle/log.micelle.5Oct07.linux.4 | 200 +++++++++ examples/min/log.min.22Jun07.liberty.4 | 107 ----- examples/min/log.min.22Jun07.linux.1 | 107 ----- examples/min/log.min.5Oct07.linux.1 | 108 +++++ examples/min/log.min.5Oct07.linux.4 | 108 +++++ examples/nemd/log.nemd.22Jun07.liberty.4 | 109 ----- examples/nemd/log.nemd.22Jun07.linux.1 | 109 ----- examples/nemd/log.nemd.5Oct07.linux.1 | 109 +++++ examples/nemd/log.nemd.5Oct07.linux.4 | 109 +++++ .../obstacle/log.obstacle.22Jun07.liberty.4 | 134 ------ .../obstacle/log.obstacle.22Jun07.linux.1 | 134 ------ examples/obstacle/log.obstacle.5Oct07.linux.1 | 134 ++++++ examples/obstacle/log.obstacle.5Oct07.linux.4 | 134 ++++++ examples/peptide/in.peptide | 1 + .../peptide/log.peptide.22Jun07.liberty.4 | 155 ------- examples/peptide/log.peptide.22Jun07.linux.1 | 155 ------- examples/peptide/log.peptide.5Oct07.linux.1 | 155 +++++++ examples/peptide/log.peptide.5Oct07.linux.4 | 155 +++++++ examples/pour/log.pour.22Jun07.liberty.4 | 136 ------ examples/pour/log.pour.22Jun07.linux.1 | 136 ------ ...n07.linux.1 => log.pour.2d.5Oct07.linux.1} | 60 +-- ...7.liberty.4 => log.pour.2d.5Oct07.linux.4} | 66 +-- examples/pour/log.pour.5Oct07.linux.1 | 136 ++++++ examples/pour/log.pour.5Oct07.linux.4 | 136 ++++++ ...Jun07.linux.1 => log.rigid.5Oct07.linux.1} | 56 +-- ...n07.liberty.4 => log.rigid.5Oct07.linux.4} | 56 +-- .../rigid/log.rigid.poems.22Jun07.liberty.4 | 306 -------------- .../rigid/log.rigid.poems.22Jun07.linux.1 | 306 -------------- examples/rigid/log.rigid.poems.5Oct07.linux.1 | 306 ++++++++++++++ examples/rigid/log.rigid.poems.5Oct07.linux.4 | 306 ++++++++++++++ .../rigid/log.rigid.poems2.22Jun07.liberty.4 | 307 -------------- .../rigid/log.rigid.poems2.22Jun07.linux.1 | 307 -------------- .../rigid/log.rigid.poems2.5Oct07.linux.1 | 307 ++++++++++++++ .../rigid/log.rigid.poems2.5Oct07.linux.4 | 307 ++++++++++++++ examples/shear/in.shear | 3 +- examples/shear/in.shear.void | 3 +- ...Jun07.linux.1 => log.shear.5Oct07.linux.1} | 32 +- ...n07.liberty.4 => log.shear.5Oct07.linux.4} | 30 +- ....linux.1 => log.shear.void.5Oct07.linux.1} | 30 +- ...iberty.4 => log.shear.void.5Oct07.linux.4} | 30 +- 87 files changed, 5902 insertions(+), 5817 deletions(-) delete mode 100644 examples/colloid/log.colloid.22Jun07.liberty.4 delete mode 100644 examples/colloid/log.colloid.22Jun07.linux.1 create mode 100644 examples/colloid/log.colloid.5Oct07.linux.1 create mode 100644 examples/colloid/log.colloid.5Oct07.linux.4 delete mode 100644 examples/crack/log.crack.22Jun07.liberty.4 rename examples/crack/{log.crack.22Jun07.linux.1 => log.crack.5Oct07.linux.1} (68%) create mode 100644 examples/crack/log.crack.5Oct07.linux.4 delete mode 100644 examples/dipole/log.dipole.22Jun07.liberty.4 delete mode 100644 examples/dipole/log.dipole.22Jun07.linux.1 create mode 100644 examples/dipole/log.dipole.5Oct07.linux.1 create mode 100644 examples/dipole/log.dipole.5Oct07.linux.4 delete mode 100644 examples/ellipse/log.ellipse.22Jun07.liberty.4 delete mode 100644 examples/ellipse/log.ellipse.22Jun07.linux.1 create mode 100644 examples/ellipse/log.ellipse.5Oct07.linux.1 create mode 100644 examples/ellipse/log.ellipse.5Oct07.linux.4 delete mode 100644 examples/flow/log.flow.couette.22Jun07.liberty.4 delete mode 100644 examples/flow/log.flow.couette.22Jun07.linux.1 create mode 100644 examples/flow/log.flow.couette.5Oct07.linux.1 create mode 100644 examples/flow/log.flow.couette.5Oct07.linux.4 delete mode 100644 examples/flow/log.flow.poiss.22Jun07.liberty.4 rename examples/flow/{log.flow.poiss.22Jun07.linux.1 => log.flow.poiss.5Oct07.linux.1} (50%) create mode 100644 examples/flow/log.flow.poiss.5Oct07.linux.4 delete mode 100644 examples/friction/log.friction.22Jun07.liberty.4 delete mode 100644 examples/friction/log.friction.22Jun07.linux.1 create mode 100644 examples/friction/log.friction.5Oct07.linux.1 create mode 100644 examples/friction/log.friction.5Oct07.linux.4 delete mode 100644 examples/indent/log.indent.22Jun07.liberty.4 delete mode 100644 examples/indent/log.indent.22Jun07.linux.1 create mode 100644 examples/indent/log.indent.5Oct07.linux.1 create mode 100644 examples/indent/log.indent.5Oct07.linux.4 delete mode 100644 examples/indent/log.indent.min.22Jun07.liberty.4 delete mode 100644 examples/indent/log.indent.min.22Jun07.linux.1 create mode 100644 examples/indent/log.indent.min.5Oct07.linux.1 create mode 100644 examples/indent/log.indent.min.5Oct07.linux.4 rename examples/meam/{log.meam.22Jun07.linux.1 => log.meam.5Oct07.linux.1} (83%) rename examples/meam/{log.meam.22Jun07.liberty.4 => log.meam.5Oct07.linux.4} (83%) rename examples/meam/{log.meam.shear.22Jun07.linux.1 => log.meam.shear.5Oct07.linux.1} (62%) rename examples/meam/{log.meam.shear.22Jun07.liberty.4 => log.meam.shear.5Oct07.linux.4} (61%) delete mode 100644 examples/melt/log.melt.22Jun07.liberty.4 rename examples/melt/{log.melt.22Jun07.linux.1 => log.melt.5Oct07.linux.1} (81%) create mode 100644 examples/melt/log.melt.5Oct07.linux.4 delete mode 100644 examples/micelle/log.micelle.22Jun07.liberty.4 delete mode 100644 examples/micelle/log.micelle.22Jun07.linux.1 create mode 100644 examples/micelle/log.micelle.5Oct07.linux.1 create mode 100644 examples/micelle/log.micelle.5Oct07.linux.4 delete mode 100644 examples/min/log.min.22Jun07.liberty.4 delete mode 100644 examples/min/log.min.22Jun07.linux.1 create mode 100644 examples/min/log.min.5Oct07.linux.1 create mode 100644 examples/min/log.min.5Oct07.linux.4 delete mode 100644 examples/nemd/log.nemd.22Jun07.liberty.4 delete mode 100644 examples/nemd/log.nemd.22Jun07.linux.1 create mode 100644 examples/nemd/log.nemd.5Oct07.linux.1 create mode 100644 examples/nemd/log.nemd.5Oct07.linux.4 delete mode 100644 examples/obstacle/log.obstacle.22Jun07.liberty.4 delete mode 100644 examples/obstacle/log.obstacle.22Jun07.linux.1 create mode 100644 examples/obstacle/log.obstacle.5Oct07.linux.1 create mode 100644 examples/obstacle/log.obstacle.5Oct07.linux.4 delete mode 100644 examples/peptide/log.peptide.22Jun07.liberty.4 delete mode 100644 examples/peptide/log.peptide.22Jun07.linux.1 create mode 100644 examples/peptide/log.peptide.5Oct07.linux.1 create mode 100644 examples/peptide/log.peptide.5Oct07.linux.4 delete mode 100644 examples/pour/log.pour.22Jun07.liberty.4 delete mode 100644 examples/pour/log.pour.22Jun07.linux.1 rename examples/pour/{log.pour.2d.22Jun07.linux.1 => log.pour.2d.5Oct07.linux.1} (56%) rename examples/pour/{log.pour.2d.22Jun07.liberty.4 => log.pour.2d.5Oct07.linux.4} (53%) create mode 100644 examples/pour/log.pour.5Oct07.linux.1 create mode 100644 examples/pour/log.pour.5Oct07.linux.4 rename examples/rigid/{log.rigid.22Jun07.linux.1 => log.rigid.5Oct07.linux.1} (90%) rename examples/rigid/{log.rigid.22Jun07.liberty.4 => log.rigid.5Oct07.linux.4} (91%) delete mode 100644 examples/rigid/log.rigid.poems.22Jun07.liberty.4 delete mode 100644 examples/rigid/log.rigid.poems.22Jun07.linux.1 create mode 100644 examples/rigid/log.rigid.poems.5Oct07.linux.1 create mode 100644 examples/rigid/log.rigid.poems.5Oct07.linux.4 delete mode 100644 examples/rigid/log.rigid.poems2.22Jun07.liberty.4 delete mode 100644 examples/rigid/log.rigid.poems2.22Jun07.linux.1 create mode 100644 examples/rigid/log.rigid.poems2.5Oct07.linux.1 create mode 100644 examples/rigid/log.rigid.poems2.5Oct07.linux.4 rename examples/shear/{log.shear.22Jun07.linux.1 => log.shear.5Oct07.linux.1} (89%) rename examples/shear/{log.shear.22Jun07.liberty.4 => log.shear.5Oct07.linux.4} (90%) rename examples/shear/{log.shear.void.22Jun07.linux.1 => log.shear.void.5Oct07.linux.1} (90%) rename examples/shear/{log.shear.void.22Jun07.liberty.4 => log.shear.void.5Oct07.linux.4} (90%) diff --git a/examples/colloid/in.colloid b/examples/colloid/in.colloid index 5b195bcebf..4ab4e5909d 100644 --- a/examples/colloid/in.colloid +++ b/examples/colloid/in.colloid @@ -39,4 +39,4 @@ thermo 1000 timestep 0.005 -run 10000 +run 50000 diff --git a/examples/colloid/log.colloid.22Jun07.liberty.4 b/examples/colloid/log.colloid.22Jun07.liberty.4 deleted file mode 100644 index 373f90bca6..0000000000 --- a/examples/colloid/log.colloid.22Jun07.liberty.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (22 June 2007) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 868 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 10000 -Memory usage per processor = 1.45054 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 0 1.4376 0.0009584 900000 - 1000 1.8470142 0.0048357172 1.8487715 0.017163086 74830.331 - 2000 1.9719939 0.18486401 2.1535713 0.79205274 4710.4215 - 3000 1.8512583 0.19478206 2.0429549 1.2638229 3348.993 - 4000 2.0197762 0.085599862 2.1020098 0.44423307 6289.5217 - 5000 2.1100188 0.066582351 2.1730844 0.30071147 7797.8952 - 6000 2.122322 0.080537323 2.1993221 0.47114461 5829.3235 - 7000 2.0053017 0.17924225 2.1812018 0.82372251 4418.5393 - 8000 1.9850765 0.16081341 2.1425814 0.86380905 4218.1246 - 9000 2.0229633 0.14063325 2.1602249 0.8620141 4223.7169 - 10000 2.0133665 0.16380502 2.173816 0.95385436 3995.0006 -Loop time of 4.86636 on 4 procs for 10000 steps with 900 atoms - -Pair time (%) = 1.32706 (27.27) -Neigh time (%) = 0.274084 (5.63221) -Comm time (%) = 1.98481 (40.7863) -Outpt time (%) = 0.0898068 (1.84546) -Other time (%) = 1.1906 (24.466) - -Nlocal: 225 ave 232 max 218 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 411.5 ave 428 max 388 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 2307 ave 2410 max 2183 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 9228 -Ave neighs/atom = 10.2533 -Neighbor list builds = 773 -Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.22Jun07.linux.1 b/examples/colloid/log.colloid.22Jun07.linux.1 deleted file mode 100644 index a0b36dfc15..0000000000 --- a/examples/colloid/log.colloid.22Jun07.linux.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (22 June 2007) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 868 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 10000 -Memory usage per processor = 1.47629 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 0 1.4376 0.0009584 900000 - 1000 1.8470142 0.0048357172 1.8487715 0.017163086 74830.331 - 2000 1.9719939 0.18486401 2.1535713 0.79205271 4710.4215 - 3000 1.8760117 0.16888745 2.0417724 1.2866805 3349.4362 - 4000 2.0084889 0.10591744 2.1110589 0.41080478 6315.195 - 5000 2.0845189 0.074837406 2.1558821 0.32123703 7787.3569 - 6000 2.0635646 0.12699208 2.1871174 0.55212245 5811.0643 - 7000 2.0511741 0.13194486 2.1797003 0.75534937 4447.7483 - 8000 2.0057569 0.14524464 2.1476586 0.93321505 4260.455 - 9000 1.9863917 0.16294985 2.1460309 0.85687596 4264.0791 - 10000 1.9867944 0.17403524 2.1575183 1.019418 3985.5163 -Loop time of 13.1171 on 1 procs for 10000 steps with 900 atoms - -Pair time (%) = 8.49344 (64.7507) -Neigh time (%) = 1.7079 (13.0204) -Comm time (%) = 0.409296 (3.12032) -Outpt time (%) = 0.224203 (1.70924) -Other time (%) = 2.28229 (17.3993) - -Nlocal: 900 ave 900 max 900 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 648 ave 648 max 648 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9057 ave 9057 max 9057 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9057 -Ave neighs/atom = 10.0633 -Neighbor list builds = 777 -Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.5Oct07.linux.1 b/examples/colloid/log.colloid.5Oct07.linux.1 new file mode 100644 index 0000000000..3decca502f --- /dev/null +++ b/examples/colloid/log.colloid.5Oct07.linux.1 @@ -0,0 +1,120 @@ +LAMMPS (5 Oct 2007) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 868 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.50473 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 0 1.4376 0.014376 90000 + 1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47 + 2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175 + 3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26 + 4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626 + 5000 2.0412605 -0.00055303189 2.0373053 0.074449455 27116.088 + 6000 1.9976914 0.0074115979 2.0017735 0.096914589 20386.028 + 7000 1.9983723 0.0036979337 1.9987396 0.11352975 16956.776 + 8000 1.9915215 0.015325051 2.0035274 0.13427318 14870.472 + 9000 2.0013903 0.010272573 2.0083272 0.15672322 13407.529 + 10000 2.0146415 -0.0021407461 2.009143 0.16517555 12233.484 + 11000 1.9916467 0.0061066643 1.994434 0.18129828 11189.037 + 12000 1.98785 0.019810319 2.0043473 0.21980579 10263.222 + 13000 2.0127132 0.0088877002 2.0182464 0.21501025 9491.7009 + 14000 1.9913332 0.027995115 2.0160095 0.29260961 8836.5762 + 15000 2.011823 0.014284134 2.0227541 0.2875531 8274.3305 + 16000 2.0107622 0.011449596 2.0188606 0.30513433 7838.3386 + 17000 1.9980983 0.018919479 2.0136877 0.30831644 7458.3796 + 18000 2.0006615 0.02010257 2.0174296 0.33711019 7101.9718 + 19000 2.0146677 0.018388754 2.0296986 0.38350473 6824.606 + 20000 1.991312 0.042232971 2.0302261 0.40707294 6563.9843 + 21000 2.0208539 0.0094531214 2.0269389 0.39661249 6295.8677 + 22000 1.9909141 0.038902855 2.0264988 0.43460586 6066.4294 + 23000 2.005339 0.024497042 2.0264938 0.42002103 5898.8857 + 24000 1.9812291 0.04602497 2.023952 0.46678213 5730.1522 + 25000 2.0064116 0.030650951 2.0337185 0.478538 5527.8418 + 26000 1.9865132 0.061319527 2.0445218 0.52290425 5355.6377 + 27000 2.0013895 0.038637962 2.0366918 0.52759689 5227.2617 + 28000 1.9940928 0.037916944 2.0286863 0.52180257 5100.6314 + 29000 1.9946357 0.036831074 2.0281424 0.56925044 4943.6745 + 30000 1.9919808 0.033232657 2.0218935 0.6555772 4803.268 + 31000 1.9532441 0.074836486 2.0248252 0.61929321 4736.9445 + 32000 2.0194145 0.02267509 2.0387239 0.59196318 4676.905 + 33000 1.9982419 0.037190451 2.0321019 0.61844932 4593.3009 + 34000 2.0105117 0.033623411 2.0407843 0.63550924 4489.0435 + 35000 2.0088788 0.044076555 2.0496073 0.68122455 4369.1336 + 36000 1.9986335 0.05798169 2.0532841 0.72126511 4278.5347 + 37000 1.9817447 0.076628479 2.0550703 0.82568475 4228.7256 + 38000 2.0355107 0.03663577 2.068754 0.69994646 4168.2216 + 39000 1.9813989 0.077642991 2.0557395 0.74712271 4108.7097 + 40000 2.02985 0.018054949 2.0445219 0.73244199 4053.749 + 41000 1.9980839 0.041648523 2.0364022 0.8918399 4003.826 + 42000 1.9957137 0.061952166 2.0543397 0.82718027 3922.9382 + 43000 2.0095254 0.043542722 2.0497189 0.86824556 3858.6497 + 44000 1.9897663 0.061999495 2.0484495 0.78993338 3806.2668 + 45000 1.9877427 0.072335929 2.0567657 0.85855742 3762.6739 + 46000 2.013597 0.05214842 2.0623894 0.87845503 3735.9028 + 47000 1.9939167 0.0648104 2.0554039 0.82658529 3706.4343 + 48000 2.0205894 0.045267254 2.062489 0.87730466 3658.3005 + 49000 1.9641292 0.088922667 2.0497783 0.98253029 3582.148 + 50000 2.0000443 0.059295597 2.0560065 0.96488274 3540.7444 +Loop time of 13.4223 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 7.80901 (58.1795) +Neigh time (%) = 1.61124 (12.0042) +Comm time (%) = 0.398404 (2.96823) +Outpt time (%) = 0.316924 (2.36118) +Other time (%) = 3.28671 (24.4869) + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 559 ave 559 max 559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6061 ave 6061 max 6061 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6061 +Ave neighs/atom = 6.73444 +Neighbor list builds = 2793 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.5Oct07.linux.4 b/examples/colloid/log.colloid.5Oct07.linux.4 new file mode 100644 index 0000000000..351a92a8aa --- /dev/null +++ b/examples/colloid/log.colloid.5Oct07.linux.4 @@ -0,0 +1,120 @@ +LAMMPS (5 Oct 2007) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 868 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.38397 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 0 1.4376 0.014376 90000 + 1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47 + 2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175 + 3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26 + 4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626 + 5000 2.0412605 -0.00055303273 2.0373053 0.074449455 27116.088 + 6000 1.9976923 0.0074104772 2.0017732 0.096914266 20386.029 + 7000 1.9985387 0.0036033736 1.9988111 0.1134532 16956.875 + 8000 1.9968131 0.0066191941 2.0001043 0.13936849 14856.781 + 9000 2.0116478 0.0091279265 2.017423 0.14943756 13350.258 + 10000 1.995529 0.021846474 2.0140496 0.1797053 12161.967 + 11000 2.0007913 0.0083610476 2.0058177 0.19355061 11180.478 + 12000 1.9990215 0.012442077 2.0081319 0.21432955 10258.03 + 13000 2.0119162 0.0097697341 2.0183328 0.24344379 9488.4097 + 14000 2.0071517 0.01123161 2.015038 0.26617291 8851.9854 + 15000 2.0164599 0.0043535711 2.0174527 0.26327727 8337.1228 + 16000 1.9939211 0.018284721 2.0088826 0.28639791 7868.2338 + 17000 1.9994696 0.0139029 2.01004 0.31146407 7435.9099 + 18000 2.0105768 0.022014389 2.0292402 0.37565593 7107.63 + 19000 2.0241137 0.017983125 2.0387233 0.35000991 6845.2682 + 20000 2.0027231 0.025233952 2.0246191 0.41714655 6588.2364 + 21000 2.0139047 0.015929062 2.0264773 0.39101346 6322.3272 + 22000 2.0188343 0.019474932 2.0349445 0.40689058 6067.8792 + 23000 1.9968998 0.017049306 2.0106209 0.42441698 5885.9917 + 24000 1.9913995 0.022023169 2.0101037 0.49276546 5713.8287 + 25000 2.0282271 0.0010811866 2.0259279 0.43846627 5535.1617 + 26000 1.99007 0.037451308 2.0242046 0.51153606 5374.4974 + 27000 2.0032103 0.02793327 2.0278049 0.53287006 5246.9824 + 28000 2.0012016 0.031183734 2.02905 0.49026667 5103.936 + 29000 1.9921192 0.033101665 2.0219007 0.56679853 4945.3262 + 30000 2.0112942 0.028974887 2.0369169 0.59607886 4811.7925 + 31000 2.0068077 0.033866848 2.0373299 0.57936336 4720.1126 + 32000 1.9796234 0.062198621 2.0385226 0.66287681 4636.0262 + 33000 2.0008592 0.037115927 2.0346403 0.64171308 4542.6751 + 34000 2.0312988 0.019280094 2.0471934 0.60599935 4444.4538 + 35000 1.998235 0.048493255 2.0433979 0.69883437 4366.7212 + 36000 2.0108358 0.036898896 2.0443833 0.8189753 4304.603 + 37000 2.0193723 0.035454333 2.051461 0.71428244 4229.3292 + 38000 1.9977656 0.053908975 2.048345 0.74599208 4168.8054 + 39000 1.9910258 0.053411944 2.0411194 1.0020227 4135.5413 + 40000 2.0068958 0.062820555 2.0663716 0.7380476 4077.369 + 41000 2.0151378 0.044268277 2.0560475 0.7815389 3971.5744 + 42000 1.9899084 0.06823508 2.054827 0.88353238 3899.603 + 43000 1.995483 0.054557002 2.0467142 0.87798264 3861.8059 + 44000 1.9672099 0.065595401 2.0295266 1.0402091 3811.7046 + 45000 1.991365 0.046768622 2.0348147 0.86054084 3788.9404 + 46000 1.9565876 0.079004276 2.0323309 1.0350984 3725.8947 + 47000 2.0092594 0.057752764 2.0636634 0.83469987 3652.7366 + 48000 2.014792 0.046218596 2.0576526 0.9098087 3628.3485 + 49000 2.0035173 0.065852566 2.0660307 0.94870248 3574.256 + 50000 2.0196028 0.065457163 2.0816939 0.92720759 3546.5336 +Loop time of 31.5797 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 2.09001 (6.61822) +Neigh time (%) = 0.416893 (1.32013) +Comm time (%) = 16.7082 (52.9078) +Outpt time (%) = 0.340365 (1.0778) +Other time (%) = 12.0243 (38.076) + +Nlocal: 225 ave 241 max 214 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 320 ave 340 max 303 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 1494 ave 1550 max 1375 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 5976 +Ave neighs/atom = 6.64 +Neighbor list builds = 2762 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.22Jun07.liberty.4 b/examples/crack/log.crack.22Jun07.liberty.4 deleted file mode 100644 index 9a10a7a452..0000000000 --- a/examples/crack/log.crack.22Jun07.liberty.4 +++ /dev/null @@ -1,129 +0,0 @@ -LAMMPS (22 June 2007) -# 2d LJ crack simulation - -dimension 2 -boundary s s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.93 -Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 -region box block 0 100 0 40 -0.25 0.25 -create_box 5 box -Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 8141 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 -mass 5 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -302 atoms in group lower -region 2 block INF INF 38.75 INF INF INF -group upper region 2 -302 atoms in group upper -group boundary union lower upper -604 atoms in group boundary -group mobile subtract all boundary -7537 atoms in group mobile - -region leftupper block INF 20 20 INF INF INF -region leftlower block INF 20 INF 20 INF INF -group leftupper region leftupper -820 atoms in group leftupper -group leftlower region leftlower -841 atoms in group leftlower - -set group leftupper type 2 - 820 settings made for type -set group leftlower type 3 - 841 settings made for type -set group lower type 4 - 302 settings made for type -set group upper type 5 - 302 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.01 887723 temp new -velocity upper set 0.0 0.3 0.0 -velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce NULL 0.0 0.0 - -# run - -timestep 0.003 -thermo 200 -thermo_modify temp new - -neigh_modify exclude type 2 3 -dump 1 all atom 500 dump.crack -run 5000 -Memory usage per processor = 1.59725 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.065996472 -3.2595015 0 -3.1984136 -0.04302381 4792.6107 - 200 0.060047239 -3.2531973 0 -3.1976162 -0.27194148 4811.0322 - 400 0.060540328 -3.2510659 0 -3.1950283 -0.51122765 4832.8487 - 600 0.060577107 -3.2468136 0 -3.190742 -0.71796559 4855.0481 - 800 0.060812364 -3.241354 0 -3.1850647 -0.89095308 4876.899 - 1000 0.061815921 -3.2349951 0 -3.1777768 -1.0418483 4899.229 - 1200 0.063180751 -3.227761 0 -3.1692795 -1.1726472 4913.5762 - 1400 0.065132588 -3.2198103 0 -3.1595221 -1.279378 4933.6517 - 1600 0.067270882 -3.2111519 0 -3.1488844 -1.3695054 4952.9497 - 1800 0.0693778 -3.201954 0 -3.1377363 -1.4352657 4975.6762 - 2000 0.071252815 -3.1921529 0 -3.1261996 -1.4841334 4994.9699 - 2200 0.073149176 -3.181847 0 -3.1141384 -1.5151492 5011.4455 - 2400 0.074908709 -3.1710714 0 -3.1017341 -1.5320377 5034.0712 - 2600 0.076683014 -3.1599865 0 -3.0890069 -1.5392632 5049.8449 - 2800 0.078565789 -3.1486031 0 -3.0758808 -1.5361716 5070.8919 - 3000 0.080066913 -3.1368161 0 -3.0627043 -1.5207043 5089.9281 - 3200 0.081471767 -3.1247706 0 -3.0493584 -1.4971581 5105.9878 - 3400 0.08330546 -3.1128524 0 -3.035743 -1.4631308 5124.3294 - 3600 0.08531273 -3.1009259 0 -3.0219584 -1.4242782 5139.7334 - 3800 0.086420792 -3.0884931 0 -3.0085 -1.3812881 5151.9744 - 4000 0.085220498 -3.0759708 0 -2.9970887 -1.3501547 5163.5493 - 4200 0.08235554 -3.0634364 0 -2.9872062 -1.341062 5178.82 - 4400 0.08347755 -3.0521602 0 -2.9748914 -1.3473183 5192.4176 - 4600 0.084114334 -3.0389835 0 -2.9611253 -1.3384039 5209.5435 - 4800 0.085414901 -3.0273902 0 -2.9483282 -1.3365973 5232.9505 - 5000 0.087614902 -3.0176386 0 -2.9365402 -1.337001 5251.075 -Loop time of 7.15681 on 4 procs for 5000 steps with 8141 atoms - -Pair time (%) = 4.67775 (65.3608) -Neigh time (%) = 0.180912 (2.52784) -Comm time (%) = 1.1892 (16.6164) -Outpt time (%) = 0.174089 (2.4325) -Other time (%) = 0.934854 (13.0624) - -Nlocal: 2035.25 ave 2062 max 2008 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 204.5 ave 246 max 175 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 17860.5 ave 18270 max 17548 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 71442 -Ave neighs/atom = 8.77558 -Neighbor list builds = 98 -Dangerous builds = 0 diff --git a/examples/crack/log.crack.22Jun07.linux.1 b/examples/crack/log.crack.5Oct07.linux.1 similarity index 68% rename from examples/crack/log.crack.22Jun07.linux.1 rename to examples/crack/log.crack.5Oct07.linux.1 index ed18b32560..1d2e1dfaa2 100644 --- a/examples/crack/log.crack.22Jun07.linux.1 +++ b/examples/crack/log.crack.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 2d LJ crack simulation dimension 2 @@ -46,12 +46,12 @@ group mobile subtract all boundary region leftupper block INF 20 20 INF INF INF region leftlower block INF 20 INF 20 INF INF group leftupper region leftupper -820 atoms in group leftupper +841 atoms in group leftupper group leftlower region leftlower 841 atoms in group leftlower set group leftupper type 2 - 820 settings made for type + 841 settings made for type set group leftlower type 3 841 settings made for type set group lower type 4 @@ -80,41 +80,41 @@ thermo_modify temp new neigh_modify exclude type 2 3 dump 1 all atom 500 dump.crack run 5000 -Memory usage per processor = 2.04243 Mbytes +Memory usage per processor = 1.94786 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 0 0.065655433 -3.2595015 0 -3.1987293 -0.043381291 4792.6107 - 200 0.060090071 -3.2531939 0 -3.1975731 -0.27682436 4811.1142 - 400 0.060537254 -3.2509976 0 -3.1949629 -0.51538634 4833.6384 - 600 0.060833381 -3.2466952 0 -3.1903864 -0.72165405 4854.5327 - 800 0.061681012 -3.2413218 0 -3.1842284 -0.89573177 4876.5182 - 1000 0.062387584 -3.2349276 0 -3.1771802 -1.046532 4897.0644 - 1200 0.063713197 -3.2276097 0 -3.1686353 -1.1733596 4916.992 - 1400 0.065408625 -3.2196611 0 -3.1591173 -1.2802996 4937.9378 - 1600 0.067583821 -3.2110381 0 -3.1484809 -1.3713947 4956.9814 - 1800 0.069328584 -3.2018539 0 -3.1376817 -1.4389808 4974.9955 - 2000 0.071019398 -3.192111 0 -3.1263738 -1.4879518 4992.2457 - 2200 0.072997487 -3.1818704 0 -3.1143022 -1.5204135 5014.7654 - 2400 0.075005457 -3.1712316 0 -3.1018048 -1.5359222 5031.8024 - 2600 0.076848328 -3.1601006 0 -3.088968 -1.5313163 5052.4867 - 2800 0.078676694 -3.148775 0 -3.07595 -1.5154187 5070.2113 - 3000 0.080718743 -3.137326 0 -3.0626108 -1.4892046 5087.256 - 3200 0.083100049 -3.1260245 0 -3.0491051 -1.4538734 5106.4445 - 3400 0.085430328 -3.1146626 0 -3.0355863 -1.4172254 5127.5606 - 3600 0.087402049 -3.1029496 0 -3.0220482 -1.3687184 5142.5301 - 3800 0.089013695 -3.0908222 0 -3.0084291 -1.3168466 5156.5957 - 4000 0.089818767 -3.079408 0 -2.9962696 -1.2722766 5169.2872 - 4200 0.085852921 -3.0668561 0 -2.9873886 -1.2424995 5184.3213 - 4400 0.086203112 -3.0559681 0 -2.9761765 -1.2315726 5195.5481 - 4600 0.086772028 -3.0437629 0 -2.9634447 -1.2220387 5213.9452 - 4800 0.088200815 -3.0328504 0 -2.9512097 -1.2296115 5232.6714 - 5000 0.08942145 -3.0228831 0 -2.9401125 -1.2228214 5255.2593 -Loop time of 45.1427 on 1 procs for 5000 steps with 8141 atoms + 0 0.065655433 -3.2595015 0 -3.1987293 -0.036254085 8602.1883 + 200 0.060090071 -3.2531939 0 -3.1975731 -0.23134429 8635.3999 + 400 0.060537254 -3.2509976 0 -3.1949629 -0.4307124 8675.8282 + 600 0.060833381 -3.2466952 0 -3.1903864 -0.60309195 8713.3311 + 800 0.061681012 -3.2413218 0 -3.1842284 -0.74857006 8752.7925 + 1000 0.062387584 -3.2349276 0 -3.1771802 -0.87459498 8789.6707 + 1200 0.063713197 -3.2276097 0 -3.1686353 -0.98058579 8825.4383 + 1400 0.065408625 -3.2196611 0 -3.1591173 -1.0699564 8863.0337 + 1600 0.067583821 -3.2110381 0 -3.1484809 -1.1460853 8897.2148 + 1800 0.069328584 -3.2018539 0 -3.1376817 -1.2025675 8929.5481 + 2000 0.071019398 -3.192111 0 -3.1263738 -1.243493 8960.5103 + 2200 0.072997487 -3.1818704 0 -3.1143022 -1.2706215 9000.9304 + 2400 0.075005457 -3.1712316 0 -3.1018048 -1.2835823 9031.5099 + 2600 0.076848328 -3.1601006 0 -3.088968 -1.279733 9068.6358 + 2800 0.078676694 -3.148775 0 -3.07595 -1.2664473 9100.4495 + 3000 0.080718743 -3.137326 0 -3.0626108 -1.2445399 9131.0428 + 3200 0.083100049 -3.1260245 0 -3.0491051 -1.2150134 9165.484 + 3400 0.085430328 -3.1146626 0 -3.0355863 -1.1843864 9203.385 + 3600 0.087402049 -3.1029496 0 -3.0220482 -1.1438487 9230.2535 + 3800 0.089013695 -3.0908222 0 -3.0084291 -1.100499 9255.4996 + 4000 0.089818767 -3.079408 0 -2.9962696 -1.0632516 9278.2794 + 4200 0.085852921 -3.0668561 0 -2.9873886 -1.0383666 9305.2639 + 4400 0.086203112 -3.0559681 0 -2.9761765 -1.0292349 9325.4147 + 4600 0.086772028 -3.0437629 0 -2.9634447 -1.0212674 9358.4354 + 4800 0.088200815 -3.0328504 0 -2.9512097 -1.027596 9392.0468 + 5000 0.08942145 -3.0228831 0 -2.9401125 -1.0219214 9432.5895 +Loop time of 12.9899 on 1 procs for 5000 steps with 8141 atoms -Pair time (%) = 36.1309 (80.0372) -Neigh time (%) = 1.29244 (2.86301) -Comm time (%) = 0.075937 (0.168216) -Outpt time (%) = 0.437291 (0.968687) -Other time (%) = 7.20605 (15.9628) +Pair time (%) = 11.1566 (85.8867) +Neigh time (%) = 0.3929 (3.02466) +Comm time (%) = 0.00858808 (0.0661137) +Outpt time (%) = 0.113567 (0.874275) +Other time (%) = 1.31825 (10.1483) Nlocal: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/crack/log.crack.5Oct07.linux.4 b/examples/crack/log.crack.5Oct07.linux.4 new file mode 100644 index 0000000000..c67a16ceb6 --- /dev/null +++ b/examples/crack/log.crack.5Oct07.linux.4 @@ -0,0 +1,129 @@ +LAMMPS (5 Oct 2007) +# 2d LJ crack simulation + +dimension 2 +boundary s s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.93 +Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 +region box block 0 100 0 40 -0.25 0.25 +create_box 5 box +Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 8141 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 +mass 5 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +302 atoms in group lower +region 2 block INF INF 38.75 INF INF INF +group upper region 2 +302 atoms in group upper +group boundary union lower upper +604 atoms in group boundary +group mobile subtract all boundary +7537 atoms in group mobile + +region leftupper block INF 20 20 INF INF INF +region leftlower block INF 20 INF 20 INF INF +group leftupper region leftupper +841 atoms in group leftupper +group leftlower region leftlower +841 atoms in group leftlower + +set group leftupper type 2 + 841 settings made for type +set group leftlower type 3 + 841 settings made for type +set group lower type 4 + 302 settings made for type +set group upper type 5 + 302 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.01 887723 temp new +velocity upper set 0.0 0.3 0.0 +velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce NULL 0.0 0.0 + +# run + +timestep 0.003 +thermo 200 +thermo_modify temp new + +neigh_modify exclude type 2 3 +dump 1 all atom 500 dump.crack +run 5000 +Memory usage per processor = 1.48887 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.065997177 -3.2595015 0 -3.1984129 -0.035954718 8602.1883 + 200 0.060038948 -3.253189 0 -3.1976155 -0.22766954 8635.1229 + 400 0.060546481 -3.2510709 0 -3.1950277 -0.42828826 8674.4108 + 600 0.060580716 -3.2468162 0 -3.1907413 -0.60041431 8714.1872 + 800 0.060806514 -3.241348 0 -3.185064 -0.74528707 8753.0176 + 1000 0.06181595 -3.2349944 0 -3.1777762 -0.8716433 8793.5158 + 1200 0.063175404 -3.2277554 0 -3.1692788 -0.98049057 8819.7019 + 1400 0.065129472 -3.2198034 0 -3.159518 -1.0694359 8855.3817 + 1600 0.067258319 -3.2111274 0 -3.1488716 -1.1445455 8889.1999 + 1800 0.069393919 -3.2019692 0 -3.1377365 -1.1995445 8930.2901 + 2000 0.07128093 -3.1921624 0 -3.1261831 -1.2400341 8965.5702 + 2200 0.073248099 -3.1818812 0 -3.114081 -1.2653291 8994.1741 + 2400 0.075068232 -3.1711705 0 -3.1016856 -1.2777213 9035.0033 + 2600 0.076794061 -3.160066 0 -3.0889837 -1.2759869 9070.0027 + 2800 0.07876477 -3.1487145 0 -3.075808 -1.2642785 9102.721 + 3000 0.080596945 -3.1372363 0 -3.0626339 -1.2393574 9139.2753 + 3200 0.082282083 -3.1254232 0 -3.049261 -1.2059897 9165.9158 + 3400 0.084294646 -3.1136555 0 -3.0356304 -1.1676855 9201.297 + 3600 0.086725204 -3.102118 0 -3.0218431 -1.1268035 9229.7361 + 3800 0.089269145 -3.090924 0 -3.0082944 -1.0904239 9261.5209 + 4000 0.091383162 -3.0795096 0 -2.9949232 -1.0585032 9293.4417 + 4200 0.092671959 -3.0678751 0 -2.9820957 -1.0394459 9327.7894 + 4400 0.09056253 -3.0560492 0 -2.9722224 -1.0327842 9358.5052 + 4600 0.088770595 -3.0446045 0 -2.9624363 -1.0281074 9387.8048 + 4800 0.089473674 -3.0337454 0 -2.9509265 -1.023674 9423.1942 + 5000 0.089916902 -3.023759 0 -2.9405298 -1.0178836 9448.3239 +Loop time of 5.34534 on 4 procs for 5000 steps with 8141 atoms + +Pair time (%) = 2.82892 (52.923) +Neigh time (%) = 0.103983 (1.9453) +Comm time (%) = 1.56182 (29.2182) +Outpt time (%) = 0.110218 (2.06195) +Other time (%) = 0.740409 (13.8515) + +Nlocal: 2035.25 ave 2064 max 2015 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 198.25 ave 249 max 150 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 17849.5 ave 18249 max 17601 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 71398 +Ave neighs/atom = 8.77018 +Neighbor list builds = 106 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.22Jun07.liberty.4 b/examples/dipole/log.dipole.22Jun07.liberty.4 deleted file mode 100644 index 409f739d65..0000000000 --- a/examples/dipole/log.dipole.22Jun07.liberty.4 +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (22 June 2007) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/dipole -fix 2 all enforce2d - -timestep 0.005 - -thermo_style dipole -thermo 500 - -dump 1 all custom 200 dump.dipole tag type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.32239 Mbytes -Step Temp E_pair RotKEdip TotEng Press - 0 0 -2.1284412 0 -2.1284412 -0.98973217 - 500 0.38229437 -2.703408 0.24548268 -2.3239808 -0.073894217 - 1000 0.41156476 -2.7426733 0.25757681 -2.3341953 0.05919685 - 1500 0.43191585 -2.8089326 0.33203347 -2.3802561 -0.16059384 - 2000 0.43337741 -2.7836977 0.30755109 -2.3535707 -0.050258895 - 2500 0.41025746 -2.7704617 0.31976882 -2.3632812 -0.040387583 - 3000 0.4343462 -2.7853843 0.32540887 -2.3542957 -0.040773878 - 3500 0.4516216 -2.7378372 0.25848559 -2.2896027 0.01498558 - 4000 0.46812215 -2.7531454 0.25653816 -2.2885341 -0.015167924 - 4500 0.41857472 -2.7022096 0.27078871 -2.2867742 0.040384474 - 5000 0.42275097 -2.7173978 0.28129865 -2.2978174 0.08127607 - 5500 0.39689205 -2.6755268 0.28694074 -2.2816114 -0.063519745 - 6000 0.40712229 -2.6810855 0.29780556 -2.2770166 -0.010331415 - 6500 0.42401695 -2.7099716 0.32599472 -2.2891348 -0.080194492 - 7000 0.46557586 -2.7235207 0.277596 -2.2614366 -0.025483686 - 7500 0.4634213 -2.7520289 0.33385569 -2.2920833 -0.07670048 - 8000 0.44330991 -2.6937045 0.28515119 -2.2537194 0.063037221 - 8500 0.46501497 -2.7192191 0.31059999 -2.2576917 -0.12974997 - 9000 0.48895857 -2.7113963 0.27823171 -2.2261049 -0.032792109 - 9500 0.5206475 -2.7393465 0.2997953 -2.2226039 0.15436407 - 10000 0.47111871 -2.6818528 0.2936091 -2.2142675 -0.18366919 -Loop time of 2.70823 on 4 procs for 10000 steps with 200 atoms - -Pair time (%) = 0.644681 (23.8045) -Neigh time (%) = 0.0255789 (0.944486) -Comm time (%) = 1.55045 (57.2495) -Outpt time (%) = 0.0430555 (1.5898) -Other time (%) = 0.444467 (16.4117) - -Nlocal: 50 ave 53 max 46 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 88.75 ave 91 max 86 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 402.25 ave 443 max 365 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 1609 -Ave neighs/atom = 8.045 -Neighbor list builds = 700 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.22Jun07.linux.1 b/examples/dipole/log.dipole.22Jun07.linux.1 deleted file mode 100644 index 797d99423c..0000000000 --- a/examples/dipole/log.dipole.22Jun07.linux.1 +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (22 June 2007) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/dipole -fix 2 all enforce2d - -timestep 0.005 - -thermo_style dipole -thermo 500 - -dump 1 all custom 200 dump.dipole tag type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.33154 Mbytes -Step Temp E_pair RotKEdip TotEng Press - 0 0 -2.1284412 0 -2.1284412 -0.98973217 - 500 0.38229437 -2.703408 0.24548268 -2.3239808 -0.073894217 - 1000 0.41156476 -2.7426733 0.25757681 -2.3341953 0.05919685 - 1500 0.43191583 -2.8089326 0.33203347 -2.3802561 -0.16059384 - 2000 0.43342192 -2.7837445 0.30758527 -2.3535733 -0.050298945 - 2500 0.40678173 -2.7608212 0.32070295 -2.3570903 -0.066209676 - 3000 0.44085008 -2.7740637 0.3050664 -2.33652 -0.033394791 - 3500 0.44821249 -2.7478981 0.27867563 -2.3030472 0.0084562338 - 4000 0.45333935 -2.7563404 0.3084146 -2.3064011 -0.10934119 - 4500 0.45156284 -2.723795 0.27757494 -2.2756189 -0.23949041 - 5000 0.48926457 -2.7653696 0.29559023 -2.2797745 0.038474281 - 5500 0.47000827 -2.7286039 0.28271513 -2.2621207 -0.01679705 - 6000 0.49865525 -2.7247669 0.24383453 -2.2298516 -0.028697894 - 6500 0.46877605 -2.6998151 0.25730063 -2.2345548 -0.034887111 - 7000 0.38249447 -2.6298198 0.31407559 -2.250194 0.010153416 - 7500 0.4674564 -2.667655 0.25360513 -2.2037046 -0.14832 - 8000 0.46214985 -2.6953164 0.31284004 -2.2366327 -0.13077442 - 8500 0.45348969 -2.6629085 0.30178085 -2.21282 0.014011681 - 9000 0.45748811 -2.6903116 0.33394285 -2.2362547 -0.093496105 - 9500 0.49014698 -2.7127804 0.32910939 -2.2263096 -0.013973624 - 10000 0.39914132 -2.6368493 0.35529835 -2.2407016 -0.12272941 -Loop time of 6.7855 on 1 procs for 10000 steps with 200 atoms - -Pair time (%) = 5.39439 (79.4989) -Neigh time (%) = 0.164115 (2.41861) -Comm time (%) = 0.264522 (3.89834) -Outpt time (%) = 0.1165 (1.7169) -Other time (%) = 0.845967 (12.4673) - -Nlocal: 200 ave 200 max 200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 144 ave 144 max 144 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1615 ave 1615 max 1615 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1615 -Ave neighs/atom = 8.075 -Neighbor list builds = 697 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.5Oct07.linux.1 b/examples/dipole/log.dipole.5Oct07.linux.1 new file mode 100644 index 0000000000..71ed2fb0de --- /dev/null +++ b/examples/dipole/log.dipole.5Oct07.linux.1 @@ -0,0 +1,83 @@ +LAMMPS (5 Oct 2007) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/dipole +fix 2 all enforce2d + +timestep 0.005 + +thermo_style dipole +thermo 500 + +dump 1 all custom 200 dump.dipole tag type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.21843 Mbytes +Step Temp E_pair RotKEdip TotEng Press + 0 0 -2.0679113 0 -2.0679113 -2.4458727 + 500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665 + 1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639 + 1500 0.45960022 -2.731054 0.29336803 -2.2749008 -0.3217902 + 2000 0.47360371 -2.7448661 0.30109673 -2.2748144 -0.17210696 + 2500 0.43952731 -2.7384146 0.34668044 -2.3021838 -0.14535227 + 3000 0.44681328 -2.6900838 0.28230561 -2.2466216 0.028960568 + 3500 0.44164432 -2.682762 0.29393492 -2.24443 -0.086391667 + 4000 0.43473683 -2.6527122 0.28661015 -2.2212359 -0.1442652 + 4500 0.49830922 -2.7130246 0.30417375 -2.2184527 -0.33252984 + 5000 0.4291924 -2.6327366 0.30445704 -2.2067631 0.0094153336 + 5500 0.47253861 -2.6407347 0.28070667 -2.1717401 -0.11294241 + 6000 0.49891161 -2.6703629 0.2910773 -2.1751932 -0.19821171 + 6500 0.44239448 -2.6245046 0.31253707 -2.1854281 -0.16695927 + 7000 0.46006065 -2.6151747 0.29179326 -2.1585645 -0.20586591 + 7500 0.47412963 -2.6442765 0.32577795 -2.1737028 -0.13433091 + 8000 0.50423853 -2.6610862 0.32029422 -2.1606294 0.0065949141 + 8500 0.46857735 -2.6307076 0.34607831 -2.1656446 0.23211978 + 9000 0.52144103 -2.6737851 0.3505511 -2.1562548 0.031940389 + 9500 0.47950461 -2.5753139 0.28829996 -2.0994056 0.26534927 + 10000 0.50036467 -2.6110384 0.3142901 -2.1144264 0.37467431 +Loop time of 1.88366 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 1.46669 (77.8639) +Neigh time (%) = 0.0512874 (2.72276) +Comm time (%) = 0.076247 (4.04781) +Outpt time (%) = 0.0315452 (1.67468) +Other time (%) = 0.257888 (13.6908) + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 145 ave 145 max 145 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1622 ave 1622 max 1622 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1622 +Ave neighs/atom = 8.11 +Neighbor list builds = 715 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.5Oct07.linux.4 b/examples/dipole/log.dipole.5Oct07.linux.4 new file mode 100644 index 0000000000..62aca25d61 --- /dev/null +++ b/examples/dipole/log.dipole.5Oct07.linux.4 @@ -0,0 +1,83 @@ +LAMMPS (5 Oct 2007) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/dipole +fix 2 all enforce2d + +timestep 0.005 + +thermo_style dipole +thermo 500 + +dump 1 all custom 200 dump.dipole tag type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.20859 Mbytes +Step Temp E_pair RotKEdip TotEng Press + 0 0 -2.0679113 0 -2.0679113 -2.4458727 + 500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665 + 1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639 + 1500 0.45960021 -2.7310538 0.29336781 -2.2749006 -0.32178992 + 2000 0.4735965 -2.7447711 0.30086891 -2.2747266 -0.17123827 + 2500 0.42826776 -2.6852885 0.2911867 -2.2602327 -0.30919753 + 3000 0.50793244 -2.732024 0.26186311 -2.227901 -0.43700008 + 3500 0.44936306 -2.7048124 0.31873031 -2.2588195 -0.39259989 + 4000 0.47511487 -2.679565 0.26814249 -2.2080134 -0.31609374 + 4500 0.46967633 -2.7065631 0.32776671 -2.2404094 -0.25362701 + 5000 0.49764216 -2.6821313 0.28037266 -2.1882215 0.072700928 + 5500 0.47400335 -2.6210554 0.25305638 -2.1506071 0.082276355 + 6000 0.53273657 -2.6862006 0.28126425 -2.1574595 -0.2898968 + 6500 0.55067016 -2.7128141 0.30635684 -2.166274 -0.27917255 + 7000 0.50656861 -2.6772754 0.32697465 -2.1745061 0.045617257 + 7500 0.48505179 -2.6707057 0.3522519 -2.1892918 0.20518305 + 8000 0.48530142 -2.6555882 0.35880558 -2.1739265 -0.009735365 + 8500 0.49628102 -2.6415772 0.34052186 -2.1490183 -0.20832079 + 9000 0.53812714 -2.6452393 0.29587662 -2.1111481 0.17270699 + 9500 0.51178398 -2.6384404 0.33284132 -2.1304948 0.13586996 + 10000 0.47827283 -2.5522408 0.28267922 -2.077555 0.015905654 +Loop time of 4.85885 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.452714 (9.31732) +Neigh time (%) = 0.0164055 (0.337641) +Comm time (%) = 3.28756 (67.6613) +Outpt time (%) = 0.177048 (3.64382) +Other time (%) = 0.925118 (19.0399) + +Nlocal: 50 ave 53 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 89.75 ave 94 max 87 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 404.75 ave 457 max 332 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 1619 +Ave neighs/atom = 8.095 +Neighbor list builds = 717 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.22Jun07.liberty.4 b/examples/ellipse/log.ellipse.22Jun07.liberty.4 deleted file mode 100644 index 1093fc277f..0000000000 --- a/examples/ellipse/log.ellipse.22Jun07.liberty.4 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (22 June 2007) -# Ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.3262 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.0045085128 141421.36 - 100 1.9478792 0 2.1256232 0.004563496 124210.22 - 200 2.3700495 -3.3319106e-05 2.5862832 0.013268829 51975.461 - 300 1.8455677 -0.099549795 1.8705975 0.043367291 11254.795 - 400 4.7673362 -0.63680144 4.1000403 2.5967285 2117.5435 - 500 2.0914283 -3.1875966 -0.98127813 15.054185 716.60631 - 600 0.16670993 -6.5302264 -6.3521489 -1.2408868 763.95532 - 700 0.61510434 -6.2651546 -5.6130844 -1.7391671 850.63471 - 800 4.2400887 -4.7665917 -0.37668829 4.3628579 893.62251 - 900 0.56540605 -4.0704259 -3.4850161 -1.2625042 1339.0962 - 1000 4.1072215 -3.5049913 0.78871853 1.3994916 1581.8306 - 1100 1.002839 -3.4270693 -2.3625765 -0.34931088 2002.5983 - 1200 2.3739586 -3.2294296 -0.73953462 0.47928761 2137.475 - 1300 1.755069 -3.2886568 -1.4395111 0.24365268 2147.7339 - 1400 1.4374762 -3.597546 -2.0874512 0.26707014 1976.8436 - 1500 2.7207484 -3.4893404 -0.67636594 1.4873069 1672.6682 - 1600 1.0385312 -4.3747776 -3.2807384 0.10681629 1506.5847 - 1700 3.3252787 -4.3839001 -0.91852241 1.7513361 1235.5246 - 1800 1.2745712 -4.7993978 -3.4903396 0.16468564 1129.5996 - 1900 2.2642602 -4.906129 -2.5944276 2.1651713 988.12263 - 2000 1.807468 -5.0525829 -3.1803091 0.86237508 964.0263 -Loop time of 1.6379 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.785513 (47.9584) -Neigh time (%) = 0.00847417 (0.517379) -Comm time (%) = 0.494713 (30.204) -Outpt time (%) = 0.0563657 (3.44133) -Other time (%) = 0.292839 (17.8789) - -Nlocal: 100 ave 109 max 89 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 188.5 ave 199 max 184 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Neighs: 1116 ave 1233 max 921 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 4464 -Ave neighs/atom = 11.16 -Neighbor list builds = 106 -Dangerous builds = 43 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.3271 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.807468 -5.0525829 -3.1803091 0.86237508 964.0263 - 2100 1.8124564 -5.0575946 -3.1482012 0.70216467 964.0263 - 2200 1.7626774 -5.0023408 -3.1505535 0.895245 964.0263 - 2300 1.7196825 -4.9521 -3.1438517 1.0459072 964.0263 - 2400 1.7461817 -4.9798462 -3.1713534 0.81729653 964.0263 - 2500 1.7613354 -4.9981109 -3.1720957 0.75962477 964.0263 - 2600 1.7938723 -5.0329298 -3.1542958 0.6834629 964.0263 - 2700 1.6845575 -4.9156511 -3.1602763 1.018788 964.0263 - 2800 1.8106845 -5.0514857 -3.1552486 0.82016251 964.0263 - 2900 1.7106648 -4.9415742 -3.172624 0.9661594 964.0263 - 3000 1.7191328 -4.9501009 -3.1633969 0.68191191 964.0263 - 3100 1.7105373 -4.9420092 -3.17246 0.54874965 964.0263 - 3200 1.7495364 -4.9843342 -3.1275575 0.77248303 964.0263 - 3300 1.7698509 -5.0087562 -3.1389426 0.8145502 964.0263 - 3400 1.7335983 -4.9691262 -3.1854084 0.79184554 964.0263 - 3500 1.7048596 -4.9344286 -3.1656937 0.81686942 964.0263 - 3600 1.759633 -4.9973343 -3.1654564 0.82451312 964.0263 - 3700 1.8497696 -5.0949098 -3.1884636 0.78672739 964.0263 - 3800 1.7619814 -4.997269 -3.1385271 1.0176047 964.0263 - 3900 1.7634023 -5.0041064 -3.1775639 1.058629 964.0263 - 4000 1.8327776 -5.0805738 -3.2201943 0.76054519 964.0263 -Loop time of 1.88218 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 1.11996 (59.5032) -Neigh time (%) = 0.00454992 (0.241736) -Comm time (%) = 0.533296 (28.3339) -Outpt time (%) = 0.0546536 (2.90374) -Other time (%) = 0.169724 (9.01738) - -Nlocal: 100 ave 105 max 90 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 188.75 ave 201 max 182 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 1128.75 ave 1184 max 1035 min -Histogram: 1 0 0 0 0 0 0 2 0 1 - -Total # of neighbors = 4515 -Ave neighs/atom = 11.2875 -Neighbor list builds = 43 -Dangerous builds = 0 - diff --git a/examples/ellipse/log.ellipse.22Jun07.linux.1 b/examples/ellipse/log.ellipse.22Jun07.linux.1 deleted file mode 100644 index d371ce190e..0000000000 --- a/examples/ellipse/log.ellipse.22Jun07.linux.1 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (22 June 2007) -# Ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.3468 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.0045085128 141421.36 - 100 1.9478792 0 2.1256232 0.004563496 124210.22 - 200 2.3700495 -3.3319106e-05 2.5862832 0.013268829 51975.461 - 300 1.8455677 -0.099549795 1.8705975 0.043367291 11254.795 - 400 4.7673362 -0.63680144 4.1000403 2.5967285 2117.5435 - 500 2.0914283 -3.1875966 -0.98127813 15.054185 716.60631 - 600 0.16670993 -6.5302264 -6.3521489 -1.2408868 763.95532 - 700 0.61510434 -6.2651546 -5.6130844 -1.7391671 850.63471 - 800 4.2400887 -4.7665917 -0.37668829 4.3628579 893.62251 - 900 0.56540605 -4.0704259 -3.4850161 -1.2625042 1339.0962 - 1000 4.1072215 -3.5049913 0.78871853 1.3994916 1581.8306 - 1100 1.002839 -3.4270693 -2.3625765 -0.34931088 2002.5983 - 1200 2.3739586 -3.2294296 -0.73953462 0.47928761 2137.475 - 1300 1.755069 -3.2886568 -1.4395111 0.24365268 2147.7339 - 1400 1.4374762 -3.597546 -2.0874512 0.26707014 1976.8436 - 1500 2.7207484 -3.4893404 -0.67636594 1.4873069 1672.6682 - 1600 1.0385312 -4.3747776 -3.2807384 0.10681629 1506.5847 - 1700 3.3252787 -4.3839001 -0.91852241 1.7513361 1235.5246 - 1800 1.2745711 -4.7993978 -3.4903396 0.16468567 1129.5996 - 1900 2.2642603 -4.9061291 -2.5944276 2.1651712 988.12263 - 2000 1.8074681 -5.0525831 -3.180309 0.86237472 964.0263 -Loop time of 5.79084 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 4.47783 (77.3261) -Neigh time (%) = 0.055152 (0.9524) -Comm time (%) = 0.092337 (1.59453) -Outpt time (%) = 0.101419 (1.75137) -Other time (%) = 1.0641 (18.3756) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 345 ave 345 max 345 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4464 ave 4464 max 4464 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4464 -Ave neighs/atom = 11.16 -Neighbor list builds = 106 -Dangerous builds = 43 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.35512 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.8074681 -5.0525831 -3.180309 0.86237472 964.0263 - 2100 1.8124563 -5.0575946 -3.1482012 0.70216509 964.0263 - 2200 1.7626781 -5.0023416 -3.1505538 0.89524393 964.0263 - 2300 1.7196822 -4.9520998 -3.1438526 1.045906 964.0263 - 2400 1.7461825 -4.9798453 -3.1713506 0.81731176 964.0263 - 2500 1.7613208 -4.9980929 -3.1720863 0.75968573 964.0263 - 2600 1.7938507 -5.0328997 -3.1542798 0.68355324 964.0263 - 2700 1.6845018 -4.9157085 -3.1604062 1.0187342 964.0263 - 2800 1.8107758 -5.0515881 -3.1552159 0.8201522 964.0263 - 2900 1.7106214 -4.9415299 -3.1727682 0.96607251 964.0263 - 3000 1.7174173 -4.9483503 -3.1634164 0.68480916 964.0263 - 3100 1.713011 -4.9449497 -3.1743883 0.5448844 964.0263 - 3200 1.7540834 -4.988469 -3.1263823 0.78165991 964.0263 - 3300 1.7916136 -5.0322754 -3.1513102 0.74578197 964.0263 - 3400 1.7470198 -4.9834088 -3.1838699 0.74098826 964.0263 - 3500 1.6950853 -4.9232007 -3.1647376 0.96347072 964.0263 - 3600 1.7317637 -4.9664612 -3.1496825 0.91204136 964.0263 - 3700 1.7217782 -4.9544926 -3.1343126 1.0385551 964.0263 - 3800 1.8248397 -5.0685779 -3.172072 0.96728742 964.0263 - 3900 1.7621697 -4.9966809 -3.1392953 0.99972394 964.0263 - 4000 1.6909581 -4.9165496 -3.1646954 0.85776161 964.0263 -Loop time of 7.49334 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 6.37188 (85.0339) -Neigh time (%) = 0.030365 (0.405227) -Comm time (%) = 0.110936 (1.48046) -Outpt time (%) = 0.100005 (1.33459) -Other time (%) = 0.880153 (11.7458) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 334 ave 334 max 334 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4415 ave 4415 max 4415 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4415 -Ave neighs/atom = 11.0375 -Neighbor list builds = 44 -Dangerous builds = 0 - diff --git a/examples/ellipse/log.ellipse.5Oct07.linux.1 b/examples/ellipse/log.ellipse.5Oct07.linux.1 new file mode 100644 index 0000000000..c1fa0136b6 --- /dev/null +++ b/examples/ellipse/log.ellipse.5Oct07.linux.1 @@ -0,0 +1,141 @@ +LAMMPS (5 Oct 2007) +# Ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 38 settings made for type/fraction +set group all quat/random 18238 + 400 settings made for quat/random + +mass 1 1.0 +mass 2 1.5 +shape 1 1 1 1 +shape 2 3 1 1 + +compute rot all temp/asphere +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk + +fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 +fix 2 all enforce2d + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 2.24808 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.1910653 0 2.391 0.04782 20000 + 100 1.8095627 0 1.9746853 0.038390446 20574.757 + 200 2.2122326 0 2.4140988 0.046564771 20737.556 + 300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848 + 400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123 + 500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439 + 600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119 + 700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519 + 800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721 + 900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876 + 1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341 + 1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198 + 1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266 + 1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299 + 1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676 + 1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927 + 1600 1.8804439 -3.403727 -1.4501073 0.71137234 1048.0854 + 1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363 + 1800 1.9209703 -3.4235716 -1.425094 0.66306974 1116.0986 + 1900 2.0782358 -3.4434636 -1.2999904 0.85753296 1123.1083 + 2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104 +Loop time of 1.34096 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.998966 (74.4963) +Neigh time (%) = 0.0142684 (1.06404) +Comm time (%) = 0.0232384 (1.73297) +Outpt time (%) = 0.0350761 (2.61574) +Other time (%) = 0.269413 (20.091) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 289 ave 289 max 289 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2982 ave 2982 max 2982 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2982 +Ave neighs/atom = 7.455 +Neighbor list builds = 117 +Dangerous builds = 68 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 2.24907 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104 + 2100 1.9392734 -3.4624792 -1.4465536 0.55728534 1122.0104 + 2200 1.9484372 -3.4756538 -1.4300779 0.85520705 1122.0104 + 2300 1.9932144 -3.5292307 -1.4614194 1.0101492 1122.0104 + 2400 1.9870773 -3.5233349 -1.4623489 0.84050703 1122.0104 + 2500 2.008909 -3.5472136 -1.4365552 0.62243452 1122.0104 + 2600 1.9248384 -3.4544998 -1.4277814 0.62904921 1122.0104 + 2700 1.9676982 -3.5014783 -1.4163428 0.93455061 1122.0104 + 2800 1.9634201 -3.4965253 -1.4437866 0.60426251 1122.0104 + 2900 1.8942982 -3.4183082 -1.4610915 0.96307431 1122.0104 + 3000 1.9507023 -3.4763696 -1.4868716 0.66418626 1122.0104 + 3100 1.9692369 -3.4976199 -1.4313664 0.52025108 1122.0104 + 3200 1.9061527 -3.4236291 -1.4320272 0.21933983 1122.0104 + 3300 1.8522206 -3.3654471 -1.4250894 0.68162268 1122.0104 + 3400 1.8435473 -3.3579876 -1.4294877 0.53218256 1122.0104 + 3500 1.8652812 -3.3822322 -1.4306304 0.64363163 1122.0104 + 3600 1.906713 -3.4263208 -1.4368148 0.34955899 1122.0104 + 3700 1.8921623 -3.4096991 -1.4272177 0.49670614 1122.0104 + 3800 1.8440869 -3.358654 -1.4404377 0.66324137 1122.0104 + 3900 1.8658234 -3.3813354 -1.4486617 0.65460693 1122.0104 + 4000 1.7952836 -3.3059557 -1.4696545 0.61997638 1122.0104 +Loop time of 1.50554 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 1.22338 (81.2585) +Neigh time (%) = 0.0090003 (0.597811) +Comm time (%) = 0.0273209 (1.81468) +Outpt time (%) = 0.0354002 (2.35132) +Other time (%) = 0.210441 (13.9777) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 252 ave 252 max 252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2979 ave 2979 max 2979 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2979 +Ave neighs/atom = 7.4475 +Neighbor list builds = 47 +Dangerous builds = 0 + diff --git a/examples/ellipse/log.ellipse.5Oct07.linux.4 b/examples/ellipse/log.ellipse.5Oct07.linux.4 new file mode 100644 index 0000000000..2e2215dbbb --- /dev/null +++ b/examples/ellipse/log.ellipse.5Oct07.linux.4 @@ -0,0 +1,141 @@ +LAMMPS (5 Oct 2007) +# Ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 38 settings made for type/fraction +set group all quat/random 18238 + 400 settings made for quat/random + +mass 1 1.0 +mass 2 1.5 +shape 1 1 1 1 +shape 2 3 1 1 + +compute rot all temp/asphere +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk + +fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 +fix 2 all enforce2d + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 2.21653 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.1910653 0 2.391 0.04782 20000 + 100 1.8095627 0 1.9746853 0.038390446 20574.757 + 200 2.2122326 0 2.4140988 0.046564771 20737.556 + 300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848 + 400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123 + 500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439 + 600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119 + 700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519 + 800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721 + 900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876 + 1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341 + 1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198 + 1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266 + 1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299 + 1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676 + 1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927 + 1600 1.8804439 -3.403727 -1.4501073 0.71137235 1048.0854 + 1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363 + 1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986 + 1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083 + 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 +Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.268236 (18.2338) +Neigh time (%) = 0.00441265 (0.299958) +Comm time (%) = 0.695434 (47.2734) +Outpt time (%) = 0.0549261 (3.7337) +Other time (%) = 0.448082 (30.4592) + +Nlocal: 100 ave 108 max 82 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Nghost: 146.25 ave 154 max 139 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 745.5 ave 843 max 560 min +Histogram: 1 0 0 0 0 0 0 0 2 1 + +Total # of neighbors = 2982 +Ave neighs/atom = 7.455 +Neighbor list builds = 117 +Dangerous builds = 68 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 2.21749 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 + 2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104 + 2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104 + 2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104 + 2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104 + 2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104 + 2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104 + 2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104 + 2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104 + 2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104 + 3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104 + 3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104 + 3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104 + 3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104 + 3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104 + 3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104 + 3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104 + 3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104 + 3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104 + 3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104 + 4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104 +Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.335973 (26.8483) +Neigh time (%) = 0.00260264 (0.207982) +Comm time (%) = 0.674996 (53.9404) +Outpt time (%) = 0.055564 (4.44024) +Other time (%) = 0.182239 (14.5631) + +Nlocal: 100 ave 115 max 76 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 142.5 ave 157 max 133 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 736.75 ave 891 max 512 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 2947 +Ave neighs/atom = 7.3675 +Neighbor list builds = 47 +Dangerous builds = 0 + diff --git a/examples/flow/log.flow.couette.22Jun07.liberty.4 b/examples/flow/log.flow.couette.22Jun07.liberty.4 deleted file mode 100644 index 498380a003..0000000000 --- a/examples/flow/log.flow.couette.22Jun07.liberty.4 +++ /dev/null @@ -1,122 +0,0 @@ -LAMMPS (22 June 2007) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -velocity lower set 0.0 0.0 0.0 -velocity upper set 3.0 0.0 0.0 -fix 3 boundary setforce 0.0 0.0 0.0 -fix 4 all enforce2d - -# Poisseuille flow - -#velocity boundary set 0.0 0.0 0.0 -#fix 3 lower setforce 0.0 0.0 0.0 -#fix 4 upper setforce 0.0 NULL 0.0 -#fix 5 upper aveforce 0.0 -1.0 0.0 -#fix 6 flow addforce 0.5 0.0 0.0 -#fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile - -dump 1 all atom 50 dump.flow -run 10000 -Memory usage per processor = 1.44615 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71071429 0.54228995 366.96236 - 500 1.0967867 -0.3465085 0 0.43299345 3.3754137 366.96236 - 1000 1 -0.36129869 0 0.3494156 3.254923 366.96236 - 1500 1.1299217 -0.37859354 0 0.42445794 3.0386512 366.96236 - 2000 1 -0.34287549 0 0.3678388 3.1412475 366.96236 - 2500 1.0894638 -0.38358068 0 0.3907168 2.9575357 366.96236 - 3000 1 -0.38250431 0 0.32820997 2.9128345 366.96236 - 3500 1.1577825 -0.41389292 0 0.40895962 3.0892503 366.96236 - 4000 1 -0.42306155 0 0.28765273 2.5216835 366.96236 - 4500 1.0340697 -0.39435146 0 0.34057665 2.5709158 366.96236 - 5000 1 -0.43445662 0 0.27625767 2.7074512 366.96236 - 5500 1.1091102 -0.45430683 0 0.33395366 2.451199 366.96236 - 6000 1 -0.41166346 0 0.29905082 2.7464633 366.96236 - 6500 1.0003563 -0.40533723 0 0.30563029 2.5834633 366.96236 - 7000 1 -0.3904519 0 0.32026238 2.5201459 366.96236 - 7500 1.1170747 -0.40190088 0 0.39202009 2.6487896 366.96236 - 8000 1 -0.46477384 0 0.24594045 2.6442771 366.96236 - 8500 1.1344912 -0.38276439 0 0.4235347 2.7888644 366.96236 - 9000 1 -0.39709912 0 0.31361516 2.4730908 366.96236 - 9500 0.99852413 -0.45682444 0 0.25284093 2.3290285 366.96236 - 10000 1 -0.45069251 0 0.26002177 2.5361799 366.96236 -Loop time of 1.99299 on 4 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.0893506 (4.48324) -Neigh time (%) = 0.0427105 (2.14304) -Comm time (%) = 1.34109 (67.2904) -Outpt time (%) = 0.165156 (8.28685) -Other time (%) = 0.354682 (17.7964) - -Nlocal: 105 ave 115 max 96 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 40.25 ave 44 max 37 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 237.5 ave 296 max 179 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 950 -Ave neighs/atom = 2.2619 -Neighbor list builds = 984 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.22Jun07.linux.1 b/examples/flow/log.flow.couette.22Jun07.linux.1 deleted file mode 100644 index 84038bd2a9..0000000000 --- a/examples/flow/log.flow.couette.22Jun07.linux.1 +++ /dev/null @@ -1,122 +0,0 @@ -LAMMPS (22 June 2007) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -velocity lower set 0.0 0.0 0.0 -velocity upper set 3.0 0.0 0.0 -fix 3 boundary setforce 0.0 0.0 0.0 -fix 4 all enforce2d - -# Poisseuille flow - -#velocity boundary set 0.0 0.0 0.0 -#fix 3 lower setforce 0.0 0.0 0.0 -#fix 4 upper setforce 0.0 NULL 0.0 -#fix 5 upper aveforce 0.0 -1.0 0.0 -#fix 6 flow addforce 0.5 0.0 0.0 -#fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile - -dump 1 all atom 50 dump.flow -run 10000 -Memory usage per processor = 1.45035 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71071429 0.54228995 366.96236 - 500 1.0604224 -0.31549525 0 0.4381621 3.1208962 366.96236 - 1000 1 -0.34356865 0 0.36714563 3.0305145 366.96236 - 1500 1.1738082 -0.382026 0 0.45221626 2.9197883 366.96236 - 2000 1 -0.42682511 0 0.28388918 2.8469183 366.96236 - 2500 1.0256109 -0.41905835 0 0.30985794 2.9371918 366.96236 - 3000 1 -0.47521752 0 0.23549677 2.5062527 366.96236 - 3500 1.1314909 -0.4206347 0 0.38353207 2.7478302 366.96236 - 4000 1 -0.43576251 0 0.27495178 2.6141195 366.96236 - 4500 1.0005992 -0.42588084 0 0.28525931 2.7421664 366.96236 - 5000 1 -0.42282912 0 0.28788516 2.7688981 366.96236 - 5500 1.0686835 -0.4761288 0 0.28339982 2.5689028 366.96236 - 6000 1 -0.42978507 0 0.28092922 2.6551983 366.96236 - 6500 1.0786904 -0.43713715 0 0.3295035 2.5141669 366.96236 - 7000 1 -0.4121221 0 0.29859218 2.594973 366.96236 - 7500 1.0939854 -0.40293252 0 0.37457856 2.6974983 366.96236 - 8000 1 -0.45181425 0 0.25890004 2.6049049 366.96236 - 8500 1.0257333 -0.400669 0 0.32833428 2.5577387 366.96236 - 9000 1 -0.42858125 0 0.28213304 2.5725646 366.96236 - 9500 1.0823613 -0.38920599 0 0.38004366 2.6543624 366.96236 - 10000 1 -0.42341732 0 0.28729697 2.4806728 366.96236 -Loop time of 2.27165 on 1 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.707011 (31.1232) -Neigh time (%) = 0.278071 (12.2409) -Comm time (%) = 0.108514 (4.77687) -Outpt time (%) = 0.425657 (18.7377) -Other time (%) = 0.752402 (33.1213) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 50 ave 50 max 50 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 955 ave 955 max 955 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 955 -Ave neighs/atom = 2.27381 -Neighbor list builds = 1003 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.5Oct07.linux.1 b/examples/flow/log.flow.couette.5Oct07.linux.1 new file mode 100644 index 0000000000..cd3da3d1b6 --- /dev/null +++ b/examples/flow/log.flow.couette.5Oct07.linux.1 @@ -0,0 +1,122 @@ +LAMMPS (5 Oct 2007) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poisseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile + +dump 1 all atom 50 dump.flow +run 10000 +Memory usage per processor = 1.34193 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71071429 0.5223703 571.43371 + 500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371 + 1000 1 -0.34356865 0 0.36714563 2.9191962 571.43371 + 1500 1.1738082 -0.382026 0 0.45221625 2.8125373 571.43371 + 2000 1 -0.42682429 0 0.28389 2.7423533 571.43371 + 2500 1.0249762 -0.41630229 0 0.31216293 2.8311931 571.43371 + 3000 1 -0.415763 0 0.29495128 2.6837339 571.43371 + 3500 1.1483583 -0.44275044 0 0.37340417 2.5003955 571.43371 + 4000 1 -0.45903245 0 0.25168184 2.5138215 571.43371 + 4500 1.044392 -0.37885141 0 0.3634129 2.7980973 571.43371 + 5000 1 -0.45198477 0 0.25872952 2.3725427 571.43371 + 5500 1.1128857 -0.45615742 0 0.33478637 2.5476457 571.43371 + 6000 1 -0.44232084 0 0.26839344 2.6421628 571.43371 + 6500 1.1004439 -0.44788873 0 0.33421246 2.4753882 571.43371 + 7000 1 -0.44594794 0 0.26476635 2.1411957 571.43371 + 7500 0.96700164 -0.4037758 0 0.28348608 2.500408 571.43371 + 8000 1 -0.44011344 0 0.27060085 2.3472773 571.43371 + 8500 1.0317945 -0.42782829 0 0.30548278 2.6086809 571.43371 + 9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371 + 9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371 + 10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371 +Loop time of 0.579347 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.214588 (37.0396) +Neigh time (%) = 0.066819 (11.5335) +Comm time (%) = 0.0185862 (3.20812) +Outpt time (%) = 0.117843 (20.3407) +Other time (%) = 0.161511 (27.8781) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 47 ave 47 max 47 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 958 ave 958 max 958 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 958 +Ave neighs/atom = 2.28095 +Neighbor list builds = 986 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.5Oct07.linux.4 b/examples/flow/log.flow.couette.5Oct07.linux.4 new file mode 100644 index 0000000000..c720d214d7 --- /dev/null +++ b/examples/flow/log.flow.couette.5Oct07.linux.4 @@ -0,0 +1,122 @@ +LAMMPS (5 Oct 2007) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poisseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile + +dump 1 all atom 50 dump.flow +run 10000 +Memory usage per processor = 1.33382 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71071429 0.5223703 571.43371 + 500 1.0967867 -0.3465085 0 0.43299345 3.2514265 571.43371 + 1000 1 -0.36129869 0 0.3494156 3.1353617 571.43371 + 1500 1.1299217 -0.37859354 0 0.42445794 2.9270341 571.43371 + 2000 1 -0.34287506 0 0.36783923 3.0258649 571.43371 + 2500 1.0916596 -0.3872134 0 0.38864469 2.8426168 571.43371 + 3000 1 -0.42816199 0 0.2825523 2.7129793 571.43371 + 3500 0.94744822 -0.47483071 0 0.19853427 2.7259788 571.43371 + 4000 1 -0.3684736 0 0.34224069 2.6328623 571.43371 + 4500 0.99502131 -0.37808208 0 0.32909378 2.5909215 571.43371 + 5000 1 -0.41230276 0 0.29841152 2.9229369 571.43371 + 5500 1.0560855 -0.48401682 0 0.26655822 2.472482 571.43371 + 6000 1 -0.4068915 0 0.30382279 2.3428133 571.43371 + 6500 1.0437572 -0.41914338 0 0.32266981 2.6151758 571.43371 + 7000 1 -0.42595992 0 0.28475437 2.3109881 571.43371 + 7500 1.0600587 -0.336143 0 0.41725588 2.3511832 571.43371 + 8000 1 -0.40369591 0 0.30701838 2.6195769 571.43371 + 8500 1.0750756 -0.43763885 0 0.32643275 2.2469938 571.43371 + 9000 1 -0.44198063 0 0.26873366 2.5250617 571.43371 + 9500 1.0263815 -0.43395816 0 0.29550586 2.5922753 571.43371 + 10000 1 -0.47197889 0 0.23873539 2.4144186 571.43371 +Loop time of 3.80719 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0669479 (1.75846) +Neigh time (%) = 0.0220439 (0.579009) +Comm time (%) = 2.96294 (77.825) +Outpt time (%) = 0.160523 (4.21632) +Other time (%) = 0.594731 (15.6213) + +Nlocal: 105 ave 116 max 95 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 41.75 ave 46 max 39 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 237.5 ave 301 max 178 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 950 +Ave neighs/atom = 2.2619 +Neighbor list builds = 973 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.poiss.22Jun07.liberty.4 b/examples/flow/log.flow.poiss.22Jun07.liberty.4 deleted file mode 100644 index 9476c0d8b1..0000000000 --- a/examples/flow/log.flow.poiss.22Jun07.liberty.4 +++ /dev/null @@ -1,122 +0,0 @@ -LAMMPS (22 June 2007) -# 2-d LJ flow simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 20 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -60 atoms in group upper -group boundary union lower upper -120 atoms in group boundary -group flow subtract all boundary -300 atoms in group flow - -set group lower type 2 - 60 settings made for type -set group upper type 3 - 60 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Couette flow - -#velocity lower set 0.0 0.0 0.0 -#velocity upper set 3.0 0.0 0.0 -#fix 3 boundary setforce 0.0 0.0 0.0 -#fix 4 all enforce2d - -# Poisseuille flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -1.0 0.0 -fix 6 flow addforce 0.5 0.0 0.0 -fix 7 all enforce2d - -# Run - -timestep 0.003 -thermo 500 -thermo_modify temp mobile - -dump 1 all atom 25 dump.flow -run 10000 -Memory usage per processor = 1.44615 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71071429 0.54228995 366.96236 - 500 1.0778761 -0.35048279 0 0.41557918 2.8792129 369.20271 - 1000 1 -0.38740705 0 0.32330724 2.2684877 375.93354 - 1500 1.2052679 -0.37768559 0 0.47891551 1.6193029 376.17118 - 2000 1 -0.38060118 0 0.33011311 1.4972142 371.27032 - 2500 1.2211446 -0.39689946 0 0.47098548 1.5612989 364.09539 - 3000 1 -0.46394625 0 0.24676803 1.5629864 356.17691 - 3500 1.2338136 -0.5721878 0 0.30470115 1.8177807 344.96808 - 4000 1 -0.69530976 0 0.015404522 2.3144776 333.06418 - 4500 1.2279548 -0.72662695 0 0.14609808 2.9985939 323.55709 - 5000 1 -0.81185506 0 -0.10114077 3.1833009 321.19482 - 5500 1.2171627 -0.73966198 0 0.12539291 2.711954 325.39659 - 6000 1 -0.66983997 0 0.040874311 2.1579634 329.73937 - 6500 1.2267682 -0.66743744 0 0.20444422 2.1114545 331.88829 - 7000 1 -0.64509348 0 0.065620807 1.9028431 332.49532 - 7500 1.2202538 -0.6816503 0 0.18560148 2.1227978 329.88213 - 8000 1 -0.72110847 0 -0.010394181 2.3587956 327.78501 - 8500 1.2103845 -0.76502979 0 0.095207788 2.5823624 325.21722 - 9000 1 -0.75191645 0 -0.041202164 2.4020904 324.81713 - 9500 1.2094179 -0.74196652 0 0.11758403 2.5289414 326.12345 - 10000 1 -0.7568777 0 -0.046163412 2.5601376 326.60462 -Loop time of 2.41079 on 4 procs for 10000 steps with 420 atoms - -Pair time (%) = 0.099645 (4.13329) -Neigh time (%) = 0.0237269 (0.984194) -Comm time (%) = 1.25536 (52.0723) -Outpt time (%) = 0.306114 (12.6977) -Other time (%) = 0.725951 (30.1125) - -Nlocal: 105 ave 106 max 103 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 43.75 ave 45 max 41 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Neighs: 276.5 ave 291 max 256 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 1106 -Ave neighs/atom = 2.63333 -Neighbor list builds = 553 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.poiss.22Jun07.linux.1 b/examples/flow/log.flow.poiss.5Oct07.linux.1 similarity index 50% rename from examples/flow/log.flow.poiss.22Jun07.linux.1 rename to examples/flow/log.flow.poiss.5Oct07.linux.1 index b63502dd29..a65da8dcb8 100644 --- a/examples/flow/log.flow.poiss.22Jun07.linux.1 +++ b/examples/flow/log.flow.poiss.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 2-d LJ flow simulation dimension 2 @@ -78,45 +78,45 @@ thermo_modify temp mobile dump 1 all atom 25 dump.flow run 10000 -Memory usage per processor = 1.45035 Mbytes +Memory usage per processor = 1.34193 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 0 1 0 0 0.71071429 0.54228995 366.96236 - 500 1.1036177 -0.37435595 0 0.4100009 2.6003586 369.52344 - 1000 1 -0.40278179 0 0.30793249 2.0566706 375.56836 - 1500 1.2346487 -0.41204291 0 0.46543956 1.6254791 376.55032 - 2000 1 -0.40773469 0 0.3029796 1.5174808 374.73899 - 2500 1.2225527 -0.43831258 0 0.43057311 1.538442 366.48806 - 3000 1 -0.49535282 0 0.21536146 1.5818917 355.29347 - 3500 1.2493993 -0.59973642 0 0.28822953 1.7491905 344.52279 - 4000 1 -0.67338979 0 0.037324493 2.0787539 332.81149 - 4500 1.1956948 -0.72693321 0 0.12286419 3.0234335 322.85596 - 5000 1 -0.74958096 0 -0.038866674 3.2864093 320.05477 - 5500 1.1735028 -0.73256028 0 0.10146491 2.7725647 321.70778 - 6000 1 -0.68197653 0 0.028737759 2.4161345 328.01856 - 6500 1.1989708 -0.63163198 0 0.2204937 2.0979387 331.80767 - 7000 1 -0.65810386 0 0.052610422 2.1889649 331.12128 - 7500 1.2335065 -0.65237655 0 0.22429412 2.1016554 330.36358 - 8000 1 -0.68661166 0 0.024102628 2.1253504 327.99967 - 8500 1.2297323 -0.72995326 0 0.14403503 2.4289517 324.51364 - 9000 1 -0.72767623 0 -0.016961948 2.4354045 323.49316 - 9500 1.2252226 -0.75893761 0 0.1118456 2.5476916 324.00783 - 10000 1 -0.73637225 0 -0.025657963 2.3491973 324.64848 -Loop time of 2.80857 on 1 procs for 10000 steps with 420 atoms + 0 1 0 0 0.71071429 0.5223703 571.43371 + 500 1.1036177 -0.37435595 0 0.4100009 2.5048411 575.42182 + 1000 1 -0.40278179 0 0.30793249 1.9811241 584.83497 + 1500 1.2346487 -0.41204291 0 0.46543956 1.5657713 586.36408 + 2000 1 -0.40773469 0 0.3029796 1.46174 583.54346 + 2500 1.2225527 -0.43831252 0 0.43057314 1.4819315 570.69513 + 3000 1 -0.49535278 0 0.21536151 1.5237868 553.26289 + 3500 1.2493782 -0.5997175 0 0.28823343 1.6851599 536.49066 + 4000 1 -0.67585271 0 0.034861579 2.0031708 518.19517 + 4500 1.1920623 -0.75096037 0 0.096255336 2.9347272 502.79894 + 5000 1 -0.82965482 0 -0.11894053 3.1069174 498.40593 + 5500 1.1922661 -0.78951149 0 0.057849031 3.0213496 502.16585 + 6000 1 -0.7308371 0 -0.020122809 2.394881 511.15935 + 6500 1.2295832 -0.71069261 0 0.16318977 1.971859 519.77333 + 7000 1 -0.64017925 0 0.070535035 2.0286235 520.82147 + 7500 1.2330112 -0.64928351 0 0.22703517 1.899572 518.70836 + 8000 1 -0.62643742 0 0.084276866 1.8527516 514.8535 + 8500 1.2117799 -0.71296056 0 0.14826876 2.280841 506.58294 + 9000 1 -0.72064639 0 -0.0099321068 2.2778589 504.4823 + 9500 1.2309735 -0.77916374 0 0.095706684 2.3907829 498.66444 + 10000 1 -0.7626132 0 -0.051898912 2.4826365 501.23793 +Loop time of 0.723683 on 1 procs for 10000 steps with 420 atoms -Pair time (%) = 0.736941 (26.239) -Neigh time (%) = 0.15112 (5.38067) -Comm time (%) = 0.100391 (3.57445) -Outpt time (%) = 1.02177 (36.3805) -Other time (%) = 0.798347 (28.4254) +Pair time (%) = 0.235178 (32.4974) +Neigh time (%) = 0.0384169 (5.30852) +Comm time (%) = 0.0161228 (2.22788) +Outpt time (%) = 0.238223 (32.9181) +Other time (%) = 0.195742 (27.0481) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 53 ave 53 max 53 min +Nghost: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1128 ave 1128 max 1128 min +Neighs: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1128 -Ave neighs/atom = 2.68571 -Neighbor list builds = 558 +Total # of neighbors = 1144 +Ave neighs/atom = 2.72381 +Neighbor list builds = 560 Dangerous builds = 0 diff --git a/examples/flow/log.flow.poiss.5Oct07.linux.4 b/examples/flow/log.flow.poiss.5Oct07.linux.4 new file mode 100644 index 0000000000..150f12f226 --- /dev/null +++ b/examples/flow/log.flow.poiss.5Oct07.linux.4 @@ -0,0 +1,122 @@ +LAMMPS (5 Oct 2007) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +#velocity lower set 0.0 0.0 0.0 +#velocity upper set 3.0 0.0 0.0 +#fix 3 boundary setforce 0.0 0.0 0.0 +#fix 4 all enforce2d + +# Poisseuille flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -1.0 0.0 +fix 6 flow addforce 0.5 0.0 0.0 +fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile + +dump 1 all atom 25 dump.flow +run 10000 +Memory usage per processor = 1.33382 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71071429 0.5223703 571.43371 + 500 1.0778761 -0.35048279 0 0.41557918 2.7734524 574.92238 + 1000 1 -0.38740705 0 0.32330724 2.1851606 585.40362 + 1500 1.2052679 -0.37768559 0 0.47891551 1.5598219 585.77368 + 2000 1 -0.38060118 0 0.33011311 1.4422178 578.14206 + 2500 1.2211447 -0.39689947 0 0.47098548 1.5039485 566.96926 + 3000 1 -0.46632695 0 0.24438733 1.5055761 554.63863 + 3500 1.2338306 -0.57219064 0 0.30471041 1.750976 537.18508 + 4000 1 -0.70062676 0 0.01008753 2.2214089 518.64479 + 4500 1.2113785 -0.71432757 0 0.14661646 2.924362 503.68263 + 5000 1 -0.75295272 0 -0.042238438 3.0703778 500.62274 + 5500 1.2231978 -0.7326692 0 0.13667498 2.4722796 507.17803 + 6000 1 -0.69221877 0 0.018495519 2.1186078 514.07585 + 6500 1.2130182 -0.64829278 0 0.21381659 2.025108 517.78662 + 7000 1 -0.65011103 0 0.06060326 1.9907035 517.57821 + 7500 1.2244611 -0.68871579 0 0.1815262 2.1613555 512.52321 + 8000 1 -0.70033438 0 0.010379908 2.1994922 511.09769 + 8500 1.2325381 -0.73996991 0 0.13601255 2.2631942 507.50923 + 9000 1 -0.72281872 0 -0.012104437 2.4807895 504.20901 + 9500 1.2301783 -0.74960296 0 0.1247023 2.4156775 505.4057 + 10000 1 -0.76295913 0 -0.05224484 2.3054863 506.85774 +Loop time of 4.92595 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0711665 (1.44473) +Neigh time (%) = 0.0116335 (0.236168) +Comm time (%) = 3.0335 (61.582) +Outpt time (%) = 0.295245 (5.99366) +Other time (%) = 1.51441 (30.7435) + +Nlocal: 105 ave 106 max 104 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 44.5 ave 46 max 43 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 277.25 ave 292 max 254 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 1109 +Ave neighs/atom = 2.64048 +Neighbor list builds = 558 +Dangerous builds = 0 diff --git a/examples/friction/in.friction b/examples/friction/in.friction index c9f393a6fd..938c4f3bc2 100644 --- a/examples/friction/in.friction +++ b/examples/friction/in.friction @@ -67,7 +67,8 @@ velocity hi set 1.0 0.0 0.0 sum yes fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 -fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 partial 0 1 0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new # Run diff --git a/examples/friction/log.friction.22Jun07.liberty.4 b/examples/friction/log.friction.22Jun07.liberty.4 deleted file mode 100644 index 5c897a58e4..0000000000 --- a/examples/friction/log.friction.22Jun07.liberty.4 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (22 June 2007) -# 2d friction simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 50 0 22 -0.25 0.25 -create_box 4 box -Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) - 2 by 2 by 1 processor grid - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 - -# atom regions - -region lo-fixed block INF INF INF 1.1 INF INF -region lo-slab block INF INF INF 7 INF INF -region above-lo block INF INF INF 7 INF INF side out -region hi-fixed block INF INF 20.9 INF INF INF -region hi-slab block INF INF 15 INF INF INF -region below-hi block INF INF 15 INF INF INF side out -region lo-asperity sphere 32 7 0 8 -region hi-asperity sphere 18 15 0 8 -region lo-half-sphere intersect 2 lo-asperity above-lo -region hi-half-sphere intersect 2 hi-asperity below-hi - -# create 2 surfaces with asperities - -create_atoms 1 region lo-slab -Created 750 atoms -create_atoms 1 region hi-slab -Created 750 atoms -create_atoms 2 region lo-half-sphere -Created 110 atoms -create_atoms 3 region hi-half-sphere -Created 112 atoms - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -group lo region lo-slab -750 atoms in group lo -group lo type 2 -860 atoms in group lo -group hi region hi-slab -750 atoms in group hi -group hi type 3 -862 atoms in group hi -group lo-fixed region lo-fixed -150 atoms in group lo-fixed -group hi-fixed region hi-fixed -150 atoms in group hi-fixed -group boundary union lo-fixed hi-fixed -300 atoms in group boundary -group mobile subtract all boundary -1422 atoms in group mobile - -set group lo-fixed type 4 - 150 settings made for type -set group hi-fixed type 4 - 150 settings made for type - -# initial velocities - -compute new mobile temp/partial 0 1 0 -velocity mobile create 0.1 482748 temp new -velocity hi set 1.0 0.0 0.0 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 -fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 -fix_modify 3 temp new - -# Run - -timestep 0.0025 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 500 dump.friction -run 20000 -Memory usage per processor = 1.46023 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.1 -3.1332695 0 -3.0920674 -1.3452097 1384.4128 - 1000 0.088860957 -3.0636883 0 -3.0270758 0.0047805196 1384.4128 - 2000 0.087112073 -3.066344 0 -3.030452 -0.63632956 1384.4128 - 3000 0.10058239 -3.0642114 0 -3.0227694 -0.25555813 1384.4128 - 4000 0.093260137 -3.0555323 0 -3.0171072 -0.40761447 1384.4128 - 5000 0.11067201 -3.0399212 0 -2.994322 0.066689705 1384.4128 - 6000 0.10526463 -3.0390544 0 -2.9956832 -0.51522958 1384.4128 - 7000 0.11541593 -3.0403447 0 -2.992791 -0.41397003 1384.4128 - 8000 0.10197576 -3.0347747 0 -2.9927585 -0.5486861 1384.4128 - 9000 0.11134064 -3.0333357 0 -2.9874611 -0.35496419 1384.4128 - 10000 0.11080628 -3.0436254 0 -2.9979709 -0.46700659 1384.4128 - 11000 0.11943821 -3.0413975 0 -2.9921865 -0.30699848 1384.4128 - 12000 0.10413208 -3.0510277 0 -3.0081231 -0.36572201 1384.4128 - 13000 0.099296169 -3.039397 0 -2.9984849 -0.4947437 1384.4128 - 14000 0.10330462 -3.0420671 0 -2.9995034 -0.39995589 1384.4128 - 15000 0.10870951 -3.038746 0 -2.9939554 -0.50477181 1384.4128 - 16000 0.11417657 -3.0464982 0 -2.9994551 -0.32657064 1384.4128 - 17000 0.10800189 -3.047902 0 -3.0034029 -0.41936081 1384.4128 - 18000 0.10829723 -3.0458306 0 -3.0012098 -0.41668893 1384.4128 - 19000 0.10404908 -3.0526816 0 -3.0098112 -0.41121519 1384.4128 - 20000 0.10691019 -3.0411759 0 -2.9971266 -0.23642395 1384.4128 -Loop time of 8.68844 on 4 procs for 20000 steps with 1722 atoms - -Pair time (%) = 3.88408 (44.704) -Neigh time (%) = 0.210725 (2.42535) -Comm time (%) = 3.2323 (37.2023) -Outpt time (%) = 0.152017 (1.74965) -Other time (%) = 1.20932 (13.9187) - -Nlocal: 430.5 ave 482 max 375 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 92 ave 117 max 76 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Neighs: 3601.25 ave 4057 max 3129 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 14405 -Ave neighs/atom = 8.36527 -Neighbor list builds = 750 -Dangerous builds = 0 diff --git a/examples/friction/log.friction.22Jun07.linux.1 b/examples/friction/log.friction.22Jun07.linux.1 deleted file mode 100644 index 472d0ffda5..0000000000 --- a/examples/friction/log.friction.22Jun07.linux.1 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (22 June 2007) -# 2d friction simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 50 0 22 -0.25 0.25 -create_box 4 box -Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) - 1 by 1 by 1 processor grid - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 -mass 4 1.0 - -# atom regions - -region lo-fixed block INF INF INF 1.1 INF INF -region lo-slab block INF INF INF 7 INF INF -region above-lo block INF INF INF 7 INF INF side out -region hi-fixed block INF INF 20.9 INF INF INF -region hi-slab block INF INF 15 INF INF INF -region below-hi block INF INF 15 INF INF INF side out -region lo-asperity sphere 32 7 0 8 -region hi-asperity sphere 18 15 0 8 -region lo-half-sphere intersect 2 lo-asperity above-lo -region hi-half-sphere intersect 2 hi-asperity below-hi - -# create 2 surfaces with asperities - -create_atoms 1 region lo-slab -Created 750 atoms -create_atoms 1 region hi-slab -Created 750 atoms -create_atoms 2 region lo-half-sphere -Created 110 atoms -create_atoms 3 region hi-half-sphere -Created 112 atoms - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -group lo region lo-slab -750 atoms in group lo -group lo type 2 -860 atoms in group lo -group hi region hi-slab -750 atoms in group hi -group hi type 3 -862 atoms in group hi -group lo-fixed region lo-fixed -150 atoms in group lo-fixed -group hi-fixed region hi-fixed -150 atoms in group hi-fixed -group boundary union lo-fixed hi-fixed -300 atoms in group boundary -group mobile subtract all boundary -1422 atoms in group mobile - -set group lo-fixed type 4 - 150 settings made for type -set group hi-fixed type 4 - 150 settings made for type - -# initial velocities - -compute new mobile temp/partial 0 1 0 -velocity mobile create 0.1 482748 temp new -velocity hi set 1.0 0.0 0.0 sum yes - -# fixes - -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 -fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 -fix_modify 3 temp new - -# Run - -timestep 0.0025 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 500 dump.friction -run 20000 -Memory usage per processor = 1.53816 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.1 -3.1332695 0 -3.0920674 -1.3452097 1384.4128 - 1000 0.088253389 -3.0560474 0 -3.0196852 0.050420633 1384.4128 - 2000 0.087864125 -3.0547262 0 -3.0185243 -0.67004561 1384.4128 - 3000 0.10557467 -3.0607837 0 -3.0172848 -0.221612 1384.4128 - 4000 0.085491315 -3.0478702 0 -3.012646 -0.42154648 1384.4128 - 5000 0.10534884 -3.051862 0 -3.0084561 -0.087935136 1384.4128 - 6000 0.10556767 -3.0559544 0 -3.0124583 -0.54210169 1384.4128 - 7000 0.098711954 -3.0590419 0 -3.0183705 -0.42838742 1384.4128 - 8000 0.11529691 -3.0366296 0 -2.9891248 -0.4457814 1384.4128 - 9000 0.1 -3.0333227 0 -2.9921206 -0.49174903 1384.4128 - 10000 0.11644796 -3.04181 0 -2.993831 -0.41991946 1384.4128 - 11000 0.1051652 -3.0340308 0 -2.9907005 -0.61535665 1384.4128 - 12000 0.10761127 -3.0351207 0 -2.9907826 -0.30937044 1384.4128 - 13000 0.11361189 -3.0354003 0 -2.9885898 -0.44289723 1384.4128 - 14000 0.11530172 -3.037545 0 -2.9900383 -0.31673329 1384.4128 - 15000 0.098629121 -3.0397602 0 -2.9991229 -0.44569024 1384.4128 - 16000 0.10525229 -3.0429476 0 -2.9995815 -0.29935796 1384.4128 - 17000 0.10467455 -3.0381932 0 -2.9950651 -0.48920299 1384.4128 - 18000 0.10817926 -3.0402364 0 -2.9956643 -0.37596363 1384.4128 - 19000 0.10816167 -3.0452456 0 -3.0006808 -0.35822139 1384.4128 - 20000 0.11364667 -3.0448494 0 -2.9980246 -0.40159119 1384.4128 -Loop time of 36.1633 on 1 procs for 20000 steps with 1722 atoms - -Pair time (%) = 28.7323 (79.4516) -Neigh time (%) = 1.38031 (3.81689) -Comm time (%) = 0.367905 (1.01734) -Outpt time (%) = 0.372357 (1.02965) -Other time (%) = 5.31041 (14.6845) - -Nlocal: 1722 ave 1722 max 1722 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 146 ave 146 max 146 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14398 ave 14398 max 14398 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14398 -Ave neighs/atom = 8.36121 -Neighbor list builds = 728 -Dangerous builds = 0 diff --git a/examples/friction/log.friction.5Oct07.linux.1 b/examples/friction/log.friction.5Oct07.linux.1 new file mode 100644 index 0000000000..25bf97cd62 --- /dev/null +++ b/examples/friction/log.friction.5Oct07.linux.1 @@ -0,0 +1,140 @@ +LAMMPS (5 Oct 2007) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 1 by 1 by 1 processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 500 dump.friction +run 20000 +Memory usage per processor = 1.43021 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558 + 1000 0.085622556 -3.0583969 0 -3.0231098 0.033995503 2444.4558 + 2000 0.085921887 -3.0572271 0 -3.0218167 -0.51378547 2444.4558 + 3000 0.10739474 -3.0650606 0 -3.0208008 -0.035547438 2444.4558 + 4000 0.089682132 -3.04809 0 -3.01113 -0.19064505 2444.4558 + 5000 0.10934102 -3.0485926 0 -3.0035307 0.1034494 2444.4558 + 6000 0.10817011 -3.0584907 0 -3.0139113 -0.31026241 2444.4558 + 7000 0.10519386 -3.0511555 0 -3.0078027 -0.23777457 2444.4558 + 8000 0.11660726 -3.0348032 0 -2.9867467 -0.40191693 2444.4558 + 9000 0.1 -3.0308538 0 -2.9896415 -0.30056676 2444.4558 + 10000 0.10422874 -3.0468394 0 -3.0038843 -0.41010239 2444.4558 + 11000 0.10907653 -3.0470568 0 -3.0021038 -0.39779677 2444.4558 + 12000 0.10518096 -3.0467458 0 -3.0033983 -0.28073637 2444.4558 + 13000 0.1052846 -3.0424889 0 -2.9990987 -0.39335018 2444.4558 + 14000 0.10942544 -3.0462295 0 -3.0011328 -0.31177088 2444.4558 + 15000 0.10696705 -3.0423514 0 -2.9982679 -0.39759929 2444.4558 + 16000 0.11637773 -3.0496752 0 -3.0017132 -0.19541362 2444.4558 + 17000 0.11090878 -3.0452336 0 -2.9995256 -0.41097653 2444.4558 + 18000 0.11274493 -3.0471847 0 -3.0007199 -0.31516775 2444.4558 + 19000 0.1058703 -3.0463493 0 -3.0027177 -0.28413841 2444.4558 + 20000 0.11224126 -3.0475136 0 -3.0012564 -0.24520009 2444.4558 +Loop time of 10.9435 on 1 procs for 20000 steps with 1724 atoms + +Pair time (%) = 9.13253 (83.4518) +Neigh time (%) = 0.468465 (4.28076) +Comm time (%) = 0.069983 (0.639495) +Outpt time (%) = 0.096806 (0.8846) +Other time (%) = 1.1757 (10.7433) + +Nlocal: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 142 ave 142 max 142 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14388 ave 14388 max 14388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14388 +Ave neighs/atom = 8.34571 +Neighbor list builds = 736 +Dangerous builds = 0 diff --git a/examples/friction/log.friction.5Oct07.linux.4 b/examples/friction/log.friction.5Oct07.linux.4 new file mode 100644 index 0000000000..23d42bdcd1 --- /dev/null +++ b/examples/friction/log.friction.5Oct07.linux.4 @@ -0,0 +1,140 @@ +LAMMPS (5 Oct 2007) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 2 by 2 by 1 processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 500 dump.friction +run 20000 +Memory usage per processor = 1.34804 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558 + 1000 0.08936608 -3.060858 0 -3.0240282 0.015747058 2444.4558 + 2000 0.087353242 -3.0615115 0 -3.0255112 -0.49966222 2444.4558 + 3000 0.097185838 -3.0626106 0 -3.0225581 -0.084736345 2444.4558 + 4000 0.10514697 -3.0540883 0 -3.0107549 -0.34379432 2444.4558 + 5000 0.10965701 -3.0502726 0 -3.0050804 0.13242136 2444.4558 + 6000 0.1142368 -3.0461587 0 -2.9990791 -0.23407787 2444.4558 + 7000 0.1 -3.038824 0 -2.9976117 -0.3283908 2444.4558 + 8000 0.11116944 -3.0485104 0 -3.0026949 -0.42926135 2444.4558 + 9000 0.11429391 -3.0445555 0 -2.9974523 -0.39751757 2444.4558 + 10000 0.10617044 -3.050964 0 -3.0072087 -0.4320286 2444.4558 + 11000 0.10925063 -3.0492538 0 -3.0042291 -0.39877306 2444.4558 + 12000 0.11491574 -3.0511726 0 -3.0038132 -0.24990158 2444.4558 + 13000 0.10704872 -3.0467833 0 -3.0026661 -0.4272322 2444.4558 + 14000 0.10931685 -3.0488184 0 -3.0037664 -0.23385297 2444.4558 + 15000 0.103619 -3.0474073 0 -3.0047036 -0.39914954 2444.4558 + 16000 0.11669382 -3.0538214 0 -3.0057292 -0.29282079 2444.4558 + 17000 0.10983692 -3.0489199 0 -3.0036536 -0.30423885 2444.4558 + 18000 0.11157946 -3.0516854 0 -3.005701 -0.3165345 2444.4558 + 19000 0.11408792 -3.0522616 0 -3.0052433 -0.39019198 2444.4558 + 20000 0.10714842 -3.0629068 0 -3.0187485 -0.2392859 2444.4558 +Loop time of 10.3142 on 4 procs for 20000 steps with 1724 atoms + +Pair time (%) = 2.46177 (23.8678) +Neigh time (%) = 0.124136 (1.20355) +Comm time (%) = 6.03646 (58.5258) +Outpt time (%) = 0.108821 (1.05506) +Other time (%) = 1.58299 (15.3477) + +Nlocal: 431 ave 483 max 383 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 100 ave 118 max 84 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 3600.5 ave 4171 max 3180 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 14402 +Ave neighs/atom = 8.35383 +Neighbor list builds = 724 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.22Jun07.liberty.4 b/examples/indent/log.indent.22Jun07.liberty.4 deleted file mode 100644 index 4b344f2a94..0000000000 --- a/examples/indent/log.indent.22Jun07.liberty.4 +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (22 June 2007) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# indenter - -fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 -fix 5 all enforce2d - -# Run with indenter - -timestep 0.003 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 1.44615 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282 - 1000 0.11576832 -3.0966334 0 -2.9978168 -0.24095347 250.17681 - 2000 0.11528823 -3.0962223 0 -2.9978155 -0.45030047 250.45856 - 3000 0.11379051 -3.0840496 0 -2.9869213 -0.5022142 251.7439 - 4000 0.11595816 -3.085882 0 -2.9869034 -0.047829504 249.09265 - 5000 0.11272851 -3.0844605 0 -2.9882386 -0.57244294 252.48573 - 6000 0.12387775 -3.0900283 0 -2.9842898 0.0072734648 249.1402 - 7000 0.1113616 -3.0914902 0 -2.9964351 -0.12742916 250.29327 - 8000 0.1167364 -3.0879355 0 -2.9882926 0.20678001 250.17825 - 9000 0.11504768 -3.0918767 0 -2.9936753 0.35261539 249.40265 - 10000 0.11864876 -3.0776022 0 -2.976327 0.45724638 249.80407 - 11000 0.12749806 -3.0769801 0 -2.9681514 0.7106404 248.1776 - 12000 0.11068569 -3.0664256 0 -2.9719474 0.77940328 248.88714 - 13000 0.11341039 -3.0596733 0 -2.9628694 1.1566167 249.36303 - 14000 0.1176102 -3.058063 0 -2.9576743 1.2083863 249.05567 - 15000 0.12582683 -3.054119 0 -2.9467168 1.052489 254.01804 - 16000 0.11716129 -3.0359809 0 -2.9359753 1.1111189 259.94912 - 17000 0.11836208 -3.0276209 0 -2.9265904 1.0821166 257.9832 - 18000 0.12271609 -3.0171547 0 -2.9124077 1.511924 264.99507 - 19000 0.11746326 -3.0102961 0 -2.9100328 1.6305608 267.60875 - 20000 0.12091083 -2.996777 0 -2.893571 1.7996398 268.87085 - 21000 0.1263182 -2.9950013 0 -2.8871797 1.8539429 271.55393 - 22000 0.12425331 -2.9761891 0 -2.87013 1.5415686 276.54337 - 23000 0.11563313 -2.9874945 0 -2.8887934 1.2018805 279.40748 - 24000 0.11553831 -2.9945403 0 -2.8959201 1.5305748 278.38798 - 25000 0.11085112 -2.9896742 0 -2.8950548 1.8815906 275.87487 - 26000 0.12077848 -2.986181 0 -2.883088 1.9122673 275.91918 - 27000 0.12399848 -2.9814354 0 -2.8755938 1.9167983 278.64025 - 28000 0.12143106 -3.0225278 0 -2.9188777 0.56589243 290.55803 - 29000 0.11959029 -3.0121799 0 -2.9101011 0.49660855 295.49221 - 30000 0.11931566 -3.0215043 0 -2.9196598 0.83146141 294.35452 -Loop time of 7.02654 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 1.4371 (20.4525) -Neigh time (%) = 0.0463696 (0.659921) -Comm time (%) = 4.19698 (59.7304) -Outpt time (%) = 0.106641 (1.51768) -Other time (%) = 1.23945 (17.6395) - -Nlocal: 105 ave 125 max 79 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 92.75 ave 104 max 77 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 901 ave 1133 max 620 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 3604 -Ave neighs/atom = 8.58095 -Neighbor list builds = 622 -Dangerous builds = 0 - -# Run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 1.4468 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.11931566 -3.0215043 0 -2.9196598 0.83281489 293.87614 - 31000 0.1167364 -3.0429651 0 -2.9433222 -0.36091255 293.88145 - 32000 0.12641731 -3.0639714 0 -2.9560652 -0.46898184 290.09909 - 33000 0.10706313 -3.0741804 0 -2.9827944 0.00022078579 285.15883 - 34000 0.11367315 -3.0688054 0 -2.9717772 -0.76240201 289.87707 - 35000 0.10655807 -3.0627342 0 -2.9717793 -0.26051048 288.22641 - 36000 0.11703008 -3.0716705 0 -2.971777 -0.1853764 285.83663 - 37000 0.11221734 -3.0675632 0 -2.9717776 -0.73386022 290.12632 - 38000 0.11874224 -3.0731334 0 -2.9717784 -0.12687563 285.36376 - 39000 0.1189778 -3.0733361 0 -2.9717801 -0.25499323 287.084 - 40000 0.11898338 -3.0620885 0 -2.9605277 -0.62541843 288.73621 - 41000 0.1167364 -3.0735602 0 -2.9739173 -0.11692923 283.98124 - 42000 0.11266172 -3.0700831 0 -2.9739183 -0.39632943 286.59658 - 43000 0.11902827 -3.0755188 0 -2.9739196 -0.57312115 287.53858 - 44000 0.12554232 -3.0810812 0 -2.9739219 -0.070954433 286.20995 - 45000 0.11075688 -3.0684563 0 -2.9739174 -0.55071995 288.55119 - 46000 0.12586051 -3.0707391 0 -2.9633081 -0.48923571 289.30041 - 47000 0.11671697 -3.0736442 0 -2.9740179 -0.12378289 285.31819 - 48000 0.10853944 -3.0666634 0 -2.9740172 -0.57661015 289.17231 - 49000 0.1167364 -3.0679033 0 -2.9682604 -0.28913991 286.84813 - 50000 0.10777198 -3.0602483 0 -2.9682572 -0.2607135 286.76228 - 51000 0.10971818 -3.0619099 0 -2.9682576 -0.50602899 289.54807 - 52000 0.12283301 -3.0731069 0 -2.9682602 -0.17101974 286.39074 - 53000 0.11323492 -3.0762744 0 -2.9796203 -0.39853784 289.81061 - 54000 0.12076965 -3.0709553 0 -2.9678698 -0.3939254 288.24037 - 55000 0.12319168 -3.0730238 0 -2.9678709 -0.17986864 284.15611 - 56000 0.12040501 -3.0706451 0 -2.9678708 -0.34825544 286.68764 - 57000 0.12192823 -3.0719452 0 -2.9678707 -0.42539274 287.8374 - 58000 0.11878678 -3.0692629 0 -2.9678699 -0.24575165 286.73167 - 59000 0.11418711 -3.0653342 0 -2.9678674 -0.51388179 287.99512 - 60000 0.11462897 -3.0657114 0 -2.9678673 -0.4538483 288.11403 -Loop time of 6.86808 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 1.4141 (20.5895) -Neigh time (%) = 0.0468405 (0.682003) -Comm time (%) = 4.16007 (60.5711) -Outpt time (%) = 0.107103 (1.55943) -Other time (%) = 1.13996 (16.5979) - -Nlocal: 105 ave 122 max 82 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 92 ave 101 max 82 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 888.5 ave 1097 max 643 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 3554 -Ave neighs/atom = 8.4619 -Neighbor list builds = 630 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.22Jun07.linux.1 b/examples/indent/log.indent.22Jun07.linux.1 deleted file mode 100644 index 84272d6373..0000000000 --- a/examples/indent/log.indent.22Jun07.linux.1 +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (22 June 2007) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# indenter - -fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 -fix 5 all enforce2d - -# Run with indenter - -timestep 0.003 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 1.45035 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282 - 1000 0.11979027 -3.0878285 0 -2.9855789 -0.043690155 249.58001 - 2000 0.12095292 -3.0888211 0 -2.9855791 -0.46999358 251.6098 - 3000 0.1167364 -3.0841547 0 -2.9845118 -0.41054969 250.8041 - 4000 0.12249143 -3.1004175 0 -2.9958623 -0.060853986 248.47717 - 5000 0.10957873 -3.0886367 0 -2.9951034 -0.57642649 251.31708 - 6000 0.12346008 -3.0985964 0 -2.9932144 -0.072968634 250.46216 - 7000 0.10994736 -3.0850721 0 -2.9912241 -0.20324168 251.37979 - 8000 0.11557891 -3.086042 0 -2.9873871 0.22717975 249.49714 - 9000 0.12016755 -3.084536 0 -2.9819645 0.33218396 248.89256 - 10000 0.12659552 -3.0852403 0 -2.977182 0.40666454 249.67836 - 11000 0.12524777 -3.0736607 0 -2.9667528 0.77561215 248.69926 - 12000 0.11844672 -3.0571177 0 -2.9560149 0.77334207 249.761 - 13000 0.12031568 -3.0583679 0 -2.9556699 1.2700141 247.59077 - 14000 0.1167364 -3.0548463 0 -2.9552034 1.0859392 250.18904 - 15000 0.1167364 -3.0549235 0 -2.9552806 1.2995977 251.78491 - 16000 0.12471796 -3.0524621 0 -2.9460064 1.6452633 249.66328 - 17000 0.12078141 -3.0356474 0 -2.9325519 1.9172375 248.00713 - 18000 0.11737951 -3.0294793 0 -2.9292875 1.984307 254.03132 - 19000 0.12273273 -3.016492 0 -2.9117309 1.9954892 251.8583 - 20000 0.12551089 -3.0011944 0 -2.8940619 1.7797455 260.26155 - 21000 0.12037224 -2.9934253 0 -2.890679 1.3694744 269.07586 - 22000 0.12174807 -3.0193123 0 -2.9153916 0.94134986 270.00347 - 23000 0.12706029 -3.0244275 0 -2.9159725 1.1867392 266.05204 - 24000 0.11467621 -3.0095158 0 -2.9116314 0.73011254 267.48776 - 25000 0.11535618 -3.0158848 0 -2.91742 1.2611256 266.59514 - 26000 0.10710521 -3.0133947 0 -2.9219727 0.67441358 268.32045 - 27000 0.12422208 -3.0164988 0 -2.9104663 1.1543726 268.18532 - 28000 0.11139527 -3.0072089 0 -2.9121251 1.4607146 265.23157 - 29000 0.1167364 -3.0085086 0 -2.9088658 1.6594744 265.37526 - 30000 0.11102647 -3.0064551 0 -2.9116861 1.3943384 268.60718 -Loop time of 14.1353 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 10.7241 (75.8675) -Neigh time (%) = 0.304084 (2.15125) -Comm time (%) = 0.321909 (2.27735) -Outpt time (%) = 0.401015 (2.83699) -Other time (%) = 2.38419 (16.867) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 109 ave 109 max 109 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3655 ave 3655 max 3655 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3655 -Ave neighs/atom = 8.70238 -Neighbor list builds = 616 -Dangerous builds = 0 - -# Run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 1.45035 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.11102647 -3.0064551 0 -2.9116861 1.3929673 268.87157 - 31000 0.12620212 -3.0510755 0 -2.943353 -0.18214813 273.9697 - 32000 0.11450566 -3.0412855 0 -2.9435467 -0.36947207 273.74363 - 33000 0.11300395 -3.0666261 0 -2.9701691 -0.36891232 262.29844 - 34000 0.11360641 -3.0910465 0 -2.9940753 -0.2930611 263.47461 - 35000 0.11792208 -3.0826962 0 -2.9820413 -0.53020156 264.92677 - 36000 0.1167364 -3.0791913 0 -2.9795484 -0.28901516 264.42654 - 37000 0.11195363 -3.075108 0 -2.9795476 -0.35271906 264.6512 - 38000 0.11608571 -3.0786363 0 -2.9795489 -0.5028598 264.60065 - 39000 0.1177969 -3.0800557 0 -2.9795076 -0.32434056 263.66269 - 40000 0.11466668 -3.0774252 0 -2.979549 -0.40950185 263.65927 - 41000 0.11118976 -3.0744545 0 -2.9795461 -0.58454381 264.39108 - 42000 0.11460312 -3.0773684 0 -2.9795464 -0.20755902 262.35795 - 43000 0.11677527 -3.0792261 0 -2.97955 -0.49949012 264.53893 - 44000 0.11158159 -3.0747894 0 -2.9795466 -0.37452501 263.88851 - 45000 0.12176422 -3.0834855 0 -2.979551 -0.16070447 262.66164 - 46000 0.11682005 -3.0792615 0 -2.9795472 -0.63716759 266.07809 - 47000 0.11262188 -3.0756805 0 -2.9795497 -0.15500292 263.19673 - 48000 0.12119234 -3.0829975 0 -2.9795512 -0.39672723 263.37224 - 49000 0.11784014 -3.0801322 0 -2.9795473 -0.42268487 265.07121 - 50000 0.11675902 -3.0792108 0 -2.9795486 -0.1111771 261.69863 - 51000 0.11170649 -3.0748959 0 -2.9795465 -0.46340258 263.55401 - 52000 0.12175858 -3.0834809 0 -2.9795513 -0.48539416 263.47789 - 53000 0.12074224 -3.0964747 0 -2.9934126 -0.4846085 262.58631 - 54000 0.11099551 -3.0767379 0 -2.9819953 -0.39099317 263.38816 - 55000 0.11519489 -3.0803219 0 -2.9819948 -0.38576064 263.5242 - 56000 0.11716036 -3.0820002 0 -2.9819954 -0.26199121 262.69272 - 57000 0.10872156 -3.0792099 0 -2.9864083 -0.49564243 267.348 - 58000 0.12397214 -3.0923068 0 -2.9864877 -0.37680531 262.14403 - 59000 0.11456625 -3.0842744 0 -2.9864839 -0.30718293 263.3254 - 60000 0.11413467 -3.0839074 0 -2.9864853 -0.54302442 263.54231 -Loop time of 13.6011 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 10.6377 (78.2117) -Neigh time (%) = 0.311073 (2.28711) -Comm time (%) = 0.330723 (2.43159) -Outpt time (%) = 0.267656 (1.9679) -Other time (%) = 2.054 (15.1017) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 101 ave 101 max 101 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3570 ave 3570 max 3570 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3570 -Ave neighs/atom = 8.5 -Neighbor list builds = 630 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.5Oct07.linux.1 b/examples/indent/log.indent.5Oct07.linux.1 new file mode 100644 index 0000000000..a39f5a497f --- /dev/null +++ b/examples/indent/log.indent.5Oct07.linux.1 @@ -0,0 +1,169 @@ +LAMMPS (5 Oct 2007) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# indenter + +fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 +fix 5 all enforce2d + +# Run with indenter + +timestep 0.003 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 1.33768 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898 + 1000 0.11979027 -3.0878285 0 -2.9855789 -0.037115753 440.68307 + 2000 0.12095292 -3.0888211 0 -2.9855791 -0.39926994 444.26707 + 3000 0.1167364 -3.0841547 0 -2.9845118 -0.34877104 442.84444 + 4000 0.12249143 -3.1004175 0 -2.9958623 -0.051696807 438.73578 + 5000 0.10957873 -3.0886367 0 -2.9951034 -0.48968706 443.75021 + 6000 0.12346008 -3.0985964 0 -2.9932144 -0.061988469 442.24069 + 7000 0.10994736 -3.0850721 0 -2.9912241 -0.17265831 443.86094 + 8000 0.11557891 -3.086042 0 -2.9873871 0.19299422 440.53674 + 9000 0.12016755 -3.084536 0 -2.9819645 0.28219762 439.46924 + 10000 0.12659552 -3.0852403 0 -2.977182 0.34547052 440.85673 + 11000 0.12524777 -3.0736607 0 -2.9667528 0.65889968 439.12793 + 12000 0.11844672 -3.0571177 0 -2.9560149 0.65697119 441.00263 + 13000 0.12031568 -3.0583679 0 -2.9556699 1.0789051 437.17067 + 14000 0.1167364 -3.0548463 0 -2.9552034 0.92252944 441.75844 + 15000 0.1167364 -3.0549235 0 -2.9552806 1.104037 444.57625 + 16000 0.12471788 -3.052462 0 -2.9460064 1.3976876 440.83011 + 17000 0.12078165 -3.0356476 0 -2.9325518 1.6287355 437.90579 + 18000 0.11738015 -3.0294797 0 -2.9292874 1.685709 448.54282 + 19000 0.12273217 -3.0164912 0 -2.9117305 1.6952163 444.70626 + 20000 0.1254989 -3.0011836 0 -2.8940613 1.5120085 459.5423 + 21000 0.12037276 -2.9934283 0 -2.8906816 1.1633617 475.10793 + 22000 0.12303026 -3.0181561 0 -2.913141 0.80041224 476.32611 + 23000 0.12012255 -3.0180582 0 -2.915525 1.0242864 469.70124 + 24000 0.11834242 -3.011825 0 -2.9108113 0.91924231 471.07582 + 25000 0.11662147 -3.0266029 0 -2.9270581 1.2863229 465.94453 + 26000 0.10849743 -3.0122074 0 -2.9195971 1.0346219 471.89139 + 27000 0.11442546 -3.0195569 0 -2.9218866 0.95642369 472.17747 + 28000 0.12607822 -3.018653 0 -2.9110362 0.80288611 478.81533 + 29000 0.11485475 -3.0026613 0 -2.9046245 1.0162131 478.56821 + 30000 0.11957018 -3.007796 0 -2.9057344 1.1519595 473.32666 +Loop time of 4.40172 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 3.40278 (77.3056) +Neigh time (%) = 0.0965893 (2.19435) +Comm time (%) = 0.0583093 (1.32469) +Outpt time (%) = 0.0718784 (1.63296) +Other time (%) = 0.772166 (17.5424) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 111 ave 111 max 111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3663 ave 3663 max 3663 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3663 +Ave neighs/atom = 8.72143 +Neighbor list builds = 615 +Dangerous builds = 0 + +# Run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 1.33785 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.11957018 -3.007796 0 -2.9057344 1.1538424 472.55425 + 31000 0.10960776 -3.0320499 0 -2.9384919 -0.1111492 475.04939 + 32000 0.11696413 -3.017537 0 -2.9176998 -0.46118163 479.36156 + 33000 0.11881079 -3.0604548 0 -2.9590413 0.089398143 475.85863 + 34000 0.11291474 -3.0762007 0 -2.9798199 -0.53925844 467.63944 + 35000 0.12091623 -3.07146 0 -2.9682494 -0.30643332 465.79963 + 36000 0.11443202 -3.0773212 0 -2.9796453 -0.16930354 468.00022 + 37000 0.10847358 -3.0722351 0 -2.9796452 -0.40417498 466.35112 + 38000 0.12257573 -3.0842762 0 -2.979649 -0.3539779 464.74783 + 39000 0.10919826 -3.0728543 0 -2.9796458 -0.10190087 462.71616 + 40000 0.11592052 -3.0785918 0 -2.9796454 -0.56392258 466.79575 + 41000 0.1187654 -3.0810202 0 -2.9796454 -0.24959896 464.94494 + 42000 0.11065271 -3.0740978 0 -2.9796478 -0.13938683 463.95585 + 43000 0.11213075 -3.0753593 0 -2.9796477 -0.57295952 467.53433 + 44000 0.11851463 -3.0808118 0 -2.9796511 -0.072822043 462.69799 + 45000 0.11513293 -3.0779198 0 -2.9796456 -0.38690299 464.92762 + 46000 0.11802643 -3.0727964 0 -2.9720524 -0.41876651 467.61475 + 47000 0.10968445 -3.0767131 0 -2.9830896 0.00035992413 462.33575 + 48000 0.10986927 -3.0768658 0 -2.9830845 -0.50973722 466.84125 + 49000 0.11716516 -3.0730443 0 -2.9730355 -0.25528257 465.09708 + 50000 0.114152 -3.0811614 0 -2.9837245 -0.25131852 463.16554 + 51000 0.11151236 -3.0789097 0 -2.983726 -0.49587211 466.97181 + 52000 0.12287592 -3.0773446 0 -2.9724612 -0.23319519 466.44897 + 53000 0.12184618 -3.076465 0 -2.9724606 -0.32085107 465.19617 + 54000 0.11183696 -3.067917 0 -2.9724562 -0.31965796 465.50492 + 55000 0.11759344 -3.0728319 0 -2.9724575 -0.25579782 466.03182 + 56000 0.11864906 -3.0737344 0 -2.9724589 -0.21452862 465.36224 + 57000 0.12056652 -3.0753734 0 -2.9724613 -0.38889467 465.52022 + 58000 0.12467619 -3.0788817 0 -2.9724617 -0.25977738 463.35348 + 59000 0.1143898 -3.0802997 0 -2.9826599 -0.36709007 463.95776 + 60000 0.11996036 -3.0850555 0 -2.9826607 -0.43924518 465.21821 +Loop time of 4.07843 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 3.36245 (82.4448) +Neigh time (%) = 0.0977137 (2.39587) +Comm time (%) = 0.0594909 (1.45867) +Outpt time (%) = 0.0712936 (1.74807) +Other time (%) = 0.487476 (11.9525) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3565 ave 3565 max 3565 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3565 +Ave neighs/atom = 8.4881 +Neighbor list builds = 620 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.5Oct07.linux.4 b/examples/indent/log.indent.5Oct07.linux.4 new file mode 100644 index 0000000000..919f71ec2c --- /dev/null +++ b/examples/indent/log.indent.5Oct07.linux.4 @@ -0,0 +1,169 @@ +LAMMPS (5 Oct 2007) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# indenter + +fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 +fix 5 all enforce2d + +# Run with indenter + +timestep 0.003 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 1.3325 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898 + 1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683 + 2000 0.11528823 -3.0962223 0 -2.9978155 -0.38254021 442.23432 + 3000 0.11379051 -3.0840496 0 -2.9869213 -0.42664207 444.50384 + 4000 0.11595816 -3.085882 0 -2.9869034 -0.040632221 439.82253 + 5000 0.11272851 -3.0844605 0 -2.9882386 -0.48630294 445.8137 + 6000 0.12387775 -3.0900283 0 -2.9842898 0.0061789692 439.90649 + 7000 0.1113616 -3.0914902 0 -2.9964351 -0.10825389 441.94247 + 8000 0.1167364 -3.0879355 0 -2.9882926 0.17566419 441.73938 + 9000 0.11504768 -3.0918767 0 -2.9936753 0.29955458 440.3699 + 10000 0.11864876 -3.0776022 0 -2.976327 0.38844091 441.0787 + 11000 0.12749806 -3.0769801 0 -2.9681514 0.60370474 438.20684 + 12000 0.11068569 -3.0664256 0 -2.9719474 0.66212034 439.45966 + 13000 0.11341038 -3.0596733 0 -2.9628694 0.98257147 440.29995 + 14000 0.1176102 -3.058063 0 -2.9576743 1.0265509 439.75724 + 15000 0.12582685 -3.054119 0 -2.9467168 0.89411243 448.51929 + 16000 0.11716115 -3.0359807 0 -2.9359753 0.94392052 458.9918 + 17000 0.1183619 -3.0276207 0 -2.9265904 0.91928551 455.52056 + 18000 0.12271609 -3.017155 0 -2.9124081 1.2843751 467.90439 + 19000 0.11746036 -3.0102895 0 -2.9100287 1.3852631 472.51702 + 20000 0.12089249 -2.9967314 0 -2.893541 1.5300149 474.35237 + 21000 0.12575365 -2.9947646 0 -2.8874248 1.5751315 479.52718 + 22000 0.1167364 -2.9837589 0 -2.884116 1.2716662 486.91315 + 23000 0.12415934 -3.0113215 0 -2.9053426 1.0113981 485.76489 + 24000 0.12324594 -3.0224444 0 -2.9172451 1.1058302 484.29936 + 25000 0.12325265 -3.0115298 0 -2.9063249 0.95737324 492.3559 + 26000 0.1209802 -3.0094161 0 -2.9061509 0.72298537 503.98811 + 27000 0.12584652 -3.0019729 0 -2.8945539 1.1273224 494.9013 + 28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985 + 29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784 + 30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846 +Loop time of 11.5024 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.02594 (8.91932) +Neigh time (%) = 0.028943 (0.251626) +Comm time (%) = 8.13088 (70.6885) +Outpt time (%) = 0.108844 (0.94627) +Other time (%) = 2.2078 (19.1943) + +Nlocal: 105 ave 123 max 86 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 95.75 ave 103 max 88 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 905.25 ave 1127 max 678 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3621 +Ave neighs/atom = 8.62143 +Neighbor list builds = 622 +Dangerous builds = 0 + +# Run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 1.33309 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072 + 31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974 + 32000 0.11147629 -3.0158355 0 -2.9206825 -0.28843033 519.21836 + 33000 0.11978091 -3.0365035 0 -2.9342619 -0.068567574 508.39504 + 34000 0.12177378 -3.0706615 0 -2.9667189 -0.21120889 505.55013 + 35000 0.12309818 -3.0718302 0 -2.9667571 -0.38249432 511.72908 + 36000 0.10844583 -3.0593175 0 -2.9667512 -0.2638784 503.54833 + 37000 0.11777916 -3.0777872 0 -2.9772543 -0.21323143 506.08932 + 38000 0.11033046 -3.0714259 0 -2.977251 -0.39909252 507.81232 + 39000 0.11215445 -3.0729827 0 -2.9772508 -0.23485622 509.16831 + 40000 0.11255907 -3.0733302 0 -2.977253 -0.2578202 504.01334 + 41000 0.11432059 -3.0748349 0 -2.9772541 -0.45901053 510.3073 + 42000 0.11170702 -3.0726007 0 -2.9772508 -0.15551038 504.69646 + 43000 0.11223315 -3.0730128 0 -2.9772138 -0.26797241 510.09817 + 44000 0.11243348 -3.0732228 0 -2.9772528 -0.38149257 508.55354 + 45000 0.1131438 -3.0738274 0 -2.9772511 -0.13310154 504.34955 + 46000 0.10933879 -3.0705795 0 -2.977251 -0.35927728 506.78452 + 47000 0.11758866 -3.0776231 0 -2.9772528 -0.27765047 506.95034 + 48000 0.11761342 -3.0776456 0 -2.9772542 -0.21700914 503.52997 + 49000 0.11471014 -3.0751668 0 -2.9772535 -0.44906884 508.46902 + 50000 0.11788451 -3.0778781 0 -2.9772553 -0.11247392 504.06984 + 51000 0.11837104 -3.0782917 0 -2.9772536 -0.27620472 505.52699 + 52000 0.10745291 -3.0689667 0 -2.9772479 -0.31961002 506.98322 + 53000 0.11244133 -3.0732297 0 -2.977253 -0.12156293 504.93407 + 54000 0.11314629 -3.0738292 0 -2.9772508 -0.4429982 506.82187 + 55000 0.11648474 -3.0766799 0 -2.9772519 -0.316804 507.16995 + 56000 0.12597906 -3.0847878 0 -2.9772557 -0.27802324 507.19137 + 57000 0.11827315 -3.0671955 0 -2.9662409 -0.32983726 508.50022 + 58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704 + 59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377 + 60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337 +Loop time of 11.2911 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.01793 (9.0153) +Neigh time (%) = 0.0287947 (0.255022) +Comm time (%) = 8.15907 (72.2612) +Outpt time (%) = 0.108452 (0.960512) +Other time (%) = 1.97684 (17.508) + +Nlocal: 105 ave 121 max 84 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 94.75 ave 104 max 87 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 889.75 ave 1087 max 662 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3559 +Ave neighs/atom = 8.47381 +Neighbor list builds = 632 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.22Jun07.liberty.4 b/examples/indent/log.indent.min.22Jun07.liberty.4 deleted file mode 100644 index 4225005876..0000000000 --- a/examples/indent/log.indent.min.22Jun07.liberty.4 +++ /dev/null @@ -1,382 +0,0 @@ -LAMMPS (22 June 2007) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90392 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.8810645 251.71282 - 10 0 -3.1820434 0 -3.1820434 -1.3321628 249.7446 - 20 0 -3.1892762 0 -3.1892762 -1.030012 247.85333 - 30 0 -3.1906231 0 -3.1906231 -0.90653473 247.85333 - 38 0 -3.1909329 0 -3.1909329 -0.81496712 247.85333 -Loop time of 0.05091 on 4 procs for 38 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 - Gradient 2-norm init/final= 6.74302 0.251767 - Gradient inf-norm init/final= 1.46877 0.0232337 - Iterations = 38 - Force evaluations = 148 - -Pair time (%) = 0.00834811 (16.3978) -Neigh time (%) = 0.00015372 (0.301945) -Comm time (%) = 0.0218924 (43.0021) -Outpt time (%) = 0.00391895 (7.69779) -Other time (%) = 0.0165969 (32.6004) - -Nlocal: 105 ave 110 max 100 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 84 ave 89 max 79 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 895 ave 900 max 885 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 2 -Dangerous builds = 0 - -fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90395 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 38 0 -3.1909329 0 -2.1718641 -0.81877351 246.70109 - 40 0 -3.169091 0 -2.8877594 -0.54943778 246.70107 - 50 0 -3.1711852 0 -3.1696057 -0.39685207 246.70204 - 60 0 -3.1780204 0 -3.1769046 -0.39225544 246.81048 - 70 0 -3.1800811 0 -3.1793038 -0.31260477 246.81048 - 80 0 -3.1809088 0 -3.1801828 -0.23455796 246.81048 - 90 0 -3.1811924 0 -3.1805002 -0.17000885 246.18491 - 100 0 -3.1812635 0 -3.1805822 -0.14393015 246.18491 - 103 0 -3.1812545 0 -3.180591 -0.14136212 246.18491 -Loop time of 0.080998 on 4 procs for 65 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 - Gradient 2-norm init/final= 1621.12 0.469022 - Gradient inf-norm init/final= 1193.11 0.272199 - Iterations = 65 - Force evaluations = 211 - -Pair time (%) = 0.0118939 (14.6842) -Neigh time (%) = 0.000379205 (0.468166) -Comm time (%) = 0.0308498 (38.0871) -Outpt time (%) = 0.00909978 (11.2346) -Other time (%) = 0.0287753 (35.5259) - -Nlocal: 105 ave 111 max 98 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 87 ave 91 max 84 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 896.5 ave 999 max 789 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3586 -Ave neighs/atom = 8.5381 -Neighbor list builds = 5 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90399 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 103 0 -3.1812545 0 -0.21951029 -0.14159267 245.78405 - 110 0 -2.9284097 0 -2.6466557 2.4269773 245.78334 - 120 0 -3.0511214 0 -3.0267128 1.7637829 245.78215 - 130 0 -3.0919408 0 -3.0831141 1.4860665 245.92571 - 140 0 -3.1001312 0 -3.0930458 1.4234791 245.92571 - 150 0 -3.102631 0 -3.0950311 1.4404842 246.21073 - 160 0 -3.1037978 0 -3.09648 1.5609439 244.44101 - 170 0 -3.1041785 0 -3.0969724 1.6411134 244.44101 - 180 0 -3.1042622 0 -3.0971039 1.6655381 244.44101 - 186 0 -3.1042077 0 -3.0971259 1.6700959 244.44101 -Loop time of 0.103969 on 4 procs for 83 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 - Gradient 2-norm init/final= 1753.54 0.525185 - Gradient inf-norm init/final= 923.56 0.20363 - Iterations = 83 - Force evaluations = 279 - -Pair time (%) = 0.0159835 (15.3734) -Neigh time (%) = 0.000830472 (0.798769) -Comm time (%) = 0.039287 (37.7872) -Outpt time (%) = 0.0104416 (10.043) -Other time (%) = 0.0374264 (35.9976) - -Nlocal: 105 ave 111 max 98 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 95 ave 97 max 92 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 910.5 ave 1001 max 816 min -Histogram: 1 1 0 0 0 0 0 0 1 1 - -Total # of neighbors = 3642 -Ave neighs/atom = 8.67143 -Neighbor list builds = 11 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90399 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 186 0 -3.1042077 0 1.9876467 1.6726187 244.07233 - 190 0 -2.7684954 0 -1.1554028 4.8385981 243.82123 - 200 0 -2.7738026 0 -2.6431045 5.3693642 246.38337 - 210 0 -2.892911 0 -2.863976 4.4322106 250.63896 - 220 0 -2.9428319 0 -2.9275563 3.8976868 253.54966 - 230 0 -2.9566576 0 -2.9427828 3.7470914 255.96648 - 240 0 -2.9622154 0 -2.9537038 3.6488191 256.62718 - 250 0 -2.9685121 0 -2.9588966 3.5333392 257.75615 - 260 0 -2.9851957 0 -2.9793281 3.2459764 258.1143 - 270 0 -3.0137593 0 -3.0035449 2.8836141 257.01204 - 280 0 -3.0182039 0 -3.0121893 2.7594651 257.4611 - 290 0 -3.0271401 0 -3.0194953 2.4173885 260.04588 - 300 0 -3.0332671 0 -3.0255652 2.4243877 260.04588 - 310 0 -3.0346445 0 -3.0270706 2.4432531 258.57203 - 320 0 -3.0355796 0 -3.0277669 2.4110728 258.57203 - 330 0 -3.0359691 0 -3.0280778 2.3724675 258.57203 - 340 0 -3.0358963 0 -3.0281771 2.350355 258.57203 - 350 0 -3.0359324 0 -3.0282261 2.3336342 258.57203 -Loop time of 0.229392 on 4 procs for 164 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 - Gradient 2-norm init/final= 2323.65 0.605547 - Gradient inf-norm init/final= 1037.31 0.14972 - Iterations = 164 - Force evaluations = 579 - -Pair time (%) = 0.0342199 (14.9176) -Neigh time (%) = 0.00194269 (0.846887) -Comm time (%) = 0.0764942 (33.3465) -Outpt time (%) = 0.0237187 (10.3398) -Other time (%) = 0.0930168 (40.5492) - -Nlocal: 105 ave 110 max 100 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 97.5 ave 103 max 92 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 947.25 ave 1037 max 857 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3789 -Ave neighs/atom = 9.02143 -Neighbor list builds = 25 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90403 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 350 0 -3.0359324 0 6.9766773 2.3291833 259.06614 - 360 0 -2.335093 0 -1.5707757 8.8885569 259.07026 - 370 0 -2.5599881 0 -2.4347598 7.565773 259.34078 - 380 0 -2.7844216 0 -2.7584649 5.7681807 262.33347 - 390 0 -2.8656166 0 -2.8440742 4.9699457 263.34253 - 400 0 -2.9109956 0 -2.8923852 4.2490464 265.32325 - 410 0 -2.9467505 0 -2.9334194 3.7795578 267.03801 - 420 0 -2.9744267 0 -2.9577148 3.6538838 266.60412 - 430 0 -2.9926456 0 -2.9736412 3.47796 267.0876 - 440 0 -2.997545 0 -2.9801205 3.4033732 266.91219 - 450 0 -2.999611 0 -2.9820253 3.3516037 267.52197 - 460 0 -2.9987285 0 -2.9829306 3.3110334 267.52197 - 470 0 -2.9987287 0 -2.9846017 3.1122307 268.32025 - 480 0 -3.0028832 0 -2.9903847 2.7073161 271.2535 - 490 0 -3.0065428 0 -2.9942342 2.5293968 272.93505 - 500 0 -3.0095717 0 -2.996454 2.3893318 274.49155 - 510 0 -3.0115719 0 -2.9991889 2.3031093 274.994 - 520 0 -3.0127377 0 -3.0033432 2.2510198 275.25753 - 530 0 -3.0246486 0 -3.0155041 2.1233648 276.13644 - 540 0 -3.0313871 0 -3.0223311 2.0234035 276.99491 - 550 0 -3.0347292 0 -3.024608 1.9491149 277.7476 - 560 0 -3.0414445 0 -3.0318447 1.8709947 278.24973 - 570 0 -3.0430604 0 -3.0339769 1.8661497 278.31951 - 580 0 -3.0439059 0 -3.0348806 1.8551822 278.31951 - 590 0 -3.0447011 0 -3.0361812 1.8528222 277.66633 - 600 0 -3.0459159 0 -3.0371266 1.8221349 277.61268 - 610 0 -3.046738 0 -3.0376993 1.8002546 277.61268 - 620 0 -3.0485294 0 -3.0387662 1.7551062 278.38429 - 630 0 -3.0502895 0 -3.0409144 1.6978737 278.68446 - 631 0 -3.050959 0 -3.0413239 1.6846776 279.02342 -Loop time of 0.386644 on 4 procs for 281 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = 6.97668 -3.04091 -3.04132 - Gradient 2-norm init/final= 3559.61 8.94131 - Gradient inf-norm init/final= 1438.88 3.48783 - Iterations = 281 - Force evaluations = 1001 - -Pair time (%) = 0.0592298 (15.3189) -Neigh time (%) = 0.00355858 (0.920375) -Comm time (%) = 0.141013 (36.4711) -Outpt time (%) = 0.0428388 (11.0797) -Other time (%) = 0.140004 (36.2099) - -Nlocal: 105 ave 121 max 91 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 93 ave 100 max 86 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 918.5 ave 1110 max 728 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3674 -Ave neighs/atom = 8.74762 -Neighbor list builds = 45 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90445 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 631 0 -3.050959 0 -2.6512973 1.6846776 279.02342 - 640 0 -2.9724763 0 -2.9385365 2.6808269 279.01768 - 650 0 -2.9831473 0 -2.9603508 2.6529278 279.3157 - 660 0 -2.9883088 0 -2.9688882 2.6455144 279.19287 - 670 0 -2.9901301 0 -2.9719337 2.6833537 279.19287 - 680 0 -2.9901469 0 -2.973945 2.7672171 278.35898 - 690 0 -2.9914393 0 -2.9758977 2.8347562 277.52757 - 700 0 -2.9948972 0 -2.9783768 2.8254108 276.61918 - 710 0 -2.998313 0 -2.9811357 2.6879262 278.27732 - 720 0 -3.0011637 0 -2.9837006 2.6342646 278.77996 - 730 0 -3.0018221 0 -2.9859645 2.6867882 278.53266 - 740 0 -3.0027142 0 -2.9869511 2.7039706 278.53266 - 750 0 -3.0033059 0 -2.9872782 2.703748 278.53266 - 760 0 -3.0033193 0 -2.9872481 2.6988534 278.53266 - 766 0 -3.0034118 0 -2.987267 2.6950367 278.53266 -Loop time of 0.177757 on 4 procs for 135 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.6513 -2.98727 -2.98727 - Gradient 2-norm init/final= 390.148 0.682374 - Gradient inf-norm init/final= 173.709 0.209763 - Iterations = 135 - Force evaluations = 454 - -Pair time (%) = 0.0266486 (14.9915) -Neigh time (%) = 0.000991344 (0.557695) -Comm time (%) = 0.0658523 (37.0461) -Outpt time (%) = 0.0170659 (9.60066) -Other time (%) = 0.0671993 (37.804) - -Nlocal: 105 ave 120 max 90 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 93.25 ave 101 max 84 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 951.75 ave 1140 max 744 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3807 -Ave neighs/atom = 9.06429 -Neighbor list builds = 12 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90445 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 766 0 -3.0034118 0 -2.4108045 2.7094764 277.04827 - 770 0 -2.8791192 0 -2.7876589 4.0283682 277.04934 - 780 0 -2.8893782 0 -2.8546005 4.1023299 277.26539 - 790 0 -2.89497 0 -2.8651108 4.0749194 277.26539 - 800 0 -2.8939699 0 -2.8709228 4.1282326 277.3396 - 810 0 -2.9013871 0 -2.8864339 3.9178823 283.50328 - 820 0 -2.9229391 0 -2.9084604 3.5302579 287.65327 - 830 0 -2.9466199 0 -2.9297134 3.0931452 288.09455 - 840 0 -2.9731215 0 -2.9592738 2.6847913 287.70955 - 850 0 -2.9914172 0 -2.9815521 2.4955367 287.80661 - 860 0 -3.0193833 0 -3.0131192 2.2721938 289.11983 - 870 0 -3.0346779 0 -3.0266442 2.0697315 289.28859 - 880 0 -3.0438692 0 -3.0351998 1.9227994 289.55602 - 890 0 -3.0586749 0 -3.0486877 1.6182639 291.71842 - 900 0 -3.0709615 0 -3.0616412 1.451258 292.90302 - 910 0 -3.0739192 0 -3.0643475 1.4689297 293.25346 - 920 0 -3.0744679 0 -3.064872 1.4814698 293.25346 - 930 0 -3.0745289 0 -3.0654103 1.5231812 293.25346 - 940 0 -3.0747725 0 -3.0657629 1.563189 292.6074 - 950 0 -3.0747162 0 -3.0658229 1.5643522 292.6074 - 952 0 -3.0747117 0 -3.0658271 1.564168 292.6074 -Loop time of 0.265928 on 4 procs for 186 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.4108 -3.06583 -3.06583 - Gradient 2-norm init/final= 492.496 0.683919 - Gradient inf-norm init/final= 186.143 0.307738 - Iterations = 186 - Force evaluations = 690 - -Pair time (%) = 0.0411488 (15.4737) -Neigh time (%) = 0.00259405 (0.975474) -Comm time (%) = 0.104417 (39.2652) -Outpt time (%) = 0.0248856 (9.35804) -Other time (%) = 0.0928821 (34.9276) - -Nlocal: 105 ave 129 max 80 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 95 ave 107 max 83 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 895 ave 1166 max 606 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 33 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.22Jun07.linux.1 b/examples/indent/log.indent.min.22Jun07.linux.1 deleted file mode 100644 index 6c020f4579..0000000000 --- a/examples/indent/log.indent.min.22Jun07.linux.1 +++ /dev/null @@ -1,386 +0,0 @@ -LAMMPS (22 June 2007) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.8810645 251.71282 - 10 0 -3.1820434 0 -3.1820434 -1.3321628 249.7446 - 20 0 -3.1892762 0 -3.1892762 -1.030012 247.85333 - 30 0 -3.1906231 0 -3.1906231 -0.90653473 247.85333 - 38 0 -3.1909329 0 -3.1909329 -0.81496712 247.85333 -Loop time of 0.083943 on 1 procs for 38 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 - Gradient 2-norm init/final= 6.74302 0.251767 - Gradient inf-norm init/final= 1.46877 0.0232337 - Iterations = 38 - Force evaluations = 148 - -Pair time (%) = 0.062235 (74.1396) -Neigh time (%) = 0.000978 (1.16508) -Comm time (%) = 0.001545 (1.84053) -Outpt time (%) = 0.006357 (7.573) -Other time (%) = 0.012828 (15.2818) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 95 ave 95 max 95 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3580 ave 3580 max 3580 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 2 -Dangerous builds = 0 - -fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 38 0 -3.1909329 0 -2.1718641 -0.81877351 246.70109 - 40 0 -3.169091 0 -2.8877594 -0.54943778 246.70107 - 50 0 -3.1711852 0 -3.1696057 -0.39685207 246.70204 - 60 0 -3.1780204 0 -3.1769046 -0.39225544 246.81048 - 70 0 -3.1800811 0 -3.1793038 -0.31260477 246.81048 - 80 0 -3.1809088 0 -3.1801828 -0.23455796 246.81048 - 90 0 -3.1811924 0 -3.1805002 -0.17000885 246.18491 - 100 0 -3.1812635 0 -3.1805822 -0.14393015 246.18491 - 103 0 -3.1812545 0 -3.180591 -0.14136212 246.18491 -Loop time of 0.130711 on 1 procs for 65 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 - Gradient 2-norm init/final= 1621.12 0.469022 - Gradient inf-norm init/final= 1193.11 0.272199 - Iterations = 65 - Force evaluations = 211 - -Pair time (%) = 0.089035 (68.1159) -Neigh time (%) = 0.002389 (1.8277) -Comm time (%) = 0.002298 (1.75808) -Outpt time (%) = 0.015673 (11.9906) -Other time (%) = 0.021316 (16.3077) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 95 ave 95 max 95 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3586 ave 3586 max 3586 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3586 -Ave neighs/atom = 8.5381 -Neighbor list builds = 5 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 103 0 -3.1812545 0 -0.21951029 -0.14159267 245.78405 - 110 0 -2.9284097 0 -2.6466557 2.4269773 245.78334 - 120 0 -3.0511214 0 -3.0267128 1.7637829 245.78215 - 130 0 -3.0919408 0 -3.0831141 1.4860665 245.92571 - 140 0 -3.1001312 0 -3.0930458 1.4234791 245.92571 - 150 0 -3.102631 0 -3.0950311 1.4404842 246.21073 - 160 0 -3.1037978 0 -3.09648 1.5609439 244.44101 - 170 0 -3.1041785 0 -3.0969724 1.6411134 244.44101 - 180 0 -3.1042622 0 -3.0971039 1.6655381 244.44101 - 186 0 -3.1042077 0 -3.0971259 1.6700959 244.44101 -Loop time of 0.174012 on 1 procs for 83 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 - Gradient 2-norm init/final= 1753.54 0.525185 - Gradient inf-norm init/final= 923.56 0.20363 - Iterations = 83 - Force evaluations = 279 - -Pair time (%) = 0.119678 (68.7757) -Neigh time (%) = 0.005353 (3.07622) -Comm time (%) = 0.003228 (1.85504) -Outpt time (%) = 0.017629 (10.1309) -Other time (%) = 0.028124 (16.1621) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 107 ave 107 max 107 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3642 ave 3642 max 3642 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3642 -Ave neighs/atom = 8.67143 -Neighbor list builds = 11 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 186 0 -3.1042077 0 1.9876467 1.6726187 244.07233 - 190 0 -2.7684954 0 -1.1554028 4.8385981 243.82123 - 200 0 -2.7738026 0 -2.6431045 5.3693642 246.38337 - 210 0 -2.892911 0 -2.863976 4.4322106 250.63896 - 220 0 -2.9428319 0 -2.9275563 3.8976868 253.54966 - 230 0 -2.9566576 0 -2.9427828 3.7470914 255.96648 - 240 0 -2.9622154 0 -2.9537038 3.6488191 256.62718 - 250 0 -2.9685121 0 -2.9588966 3.5333392 257.75615 - 260 0 -2.9851957 0 -2.9793281 3.2459764 258.1143 - 270 0 -3.0137593 0 -3.0035449 2.8836141 257.01204 - 280 0 -3.0182039 0 -3.0121893 2.7594651 257.4611 - 290 0 -3.0271401 0 -3.0194953 2.4173885 260.04588 - 300 0 -3.0332671 0 -3.0255652 2.4243877 260.04588 - 310 0 -3.0346445 0 -3.0270706 2.4432531 258.57203 - 320 0 -3.0355796 0 -3.0277669 2.4110728 258.57203 - 330 0 -3.0359691 0 -3.0280778 2.3724675 258.57203 - 340 0 -3.0358963 0 -3.0281771 2.350355 258.57203 - 350 0 -3.0359324 0 -3.0282261 2.3336342 258.57203 -Loop time of 0.364823 on 1 procs for 164 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 - Gradient 2-norm init/final= 2323.65 0.605547 - Gradient inf-norm init/final= 1037.31 0.149722 - Iterations = 164 - Force evaluations = 579 - -Pair time (%) = 0.254752 (69.8289) -Neigh time (%) = 0.012437 (3.40905) -Comm time (%) = 0.007036 (1.92861) -Outpt time (%) = 0.035757 (9.80119) -Other time (%) = 0.054841 (15.0322) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 109 ave 109 max 109 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3789 ave 3789 max 3789 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3789 -Ave neighs/atom = 9.02143 -Neighbor list builds = 25 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 350 0 -3.0359324 0 6.9766773 2.3291833 259.06614 - 360 0 -2.335093 0 -1.5707757 8.8885568 259.07026 - 370 0 -2.5599881 0 -2.4347598 7.565773 259.34078 - 380 0 -2.7844216 0 -2.7584649 5.7681809 262.33347 - 390 0 -2.8656166 0 -2.8440742 4.9699456 263.34254 - 400 0 -2.9109956 0 -2.8923852 4.2490464 265.32325 - 410 0 -2.9467505 0 -2.9334194 3.7795578 267.03801 - 420 0 -2.9744267 0 -2.9577148 3.6538839 266.60412 - 430 0 -2.9926459 0 -2.9736415 3.4779579 267.0876 - 440 0 -2.9975444 0 -2.9801207 3.4033949 266.91222 - 450 0 -2.9996115 0 -2.9820253 3.3516145 267.52149 - 460 0 -2.99873 0 -2.9829304 3.3110697 267.52149 - 470 0 -2.9987502 0 -2.984601 3.1122612 268.31993 - 480 0 -3.0028144 0 -2.990299 2.7066551 271.25603 - 490 0 -3.0064815 0 -2.9941922 2.5269217 272.94586 - 500 0 -3.0096474 0 -2.9965356 2.3795554 274.42313 - 510 0 -3.0123415 0 -2.999981 2.2773683 275.06513 - 520 0 -3.0153983 0 -3.0059828 2.2054397 275.17639 - 530 0 -3.0265326 0 -3.0171295 2.0959919 276.89139 - 540 0 -3.0324549 0 -3.0227829 2.0207038 276.89139 - 550 0 -3.0338293 0 -3.0240046 1.9861902 277.47265 - 560 0 -3.0373141 0 -3.027647 1.8982732 278.61063 - 570 0 -3.0418824 0 -3.0325541 1.8690028 278.55645 - 580 0 -3.0429662 0 -3.0340728 1.8795056 278.36003 - 590 0 -3.0447406 0 -3.0359543 1.8652644 277.68832 - 600 0 -3.045522 0 -3.0368802 1.8599157 277.68832 - 610 0 -3.0461885 0 -3.0374215 1.8228959 277.68832 - 620 0 -3.0469853 0 -3.0377678 1.7959291 277.9626 - 630 0 -3.0480444 0 -3.038612 1.7335705 278.37443 - 631 0 -3.0484588 0 -3.0387787 1.724502 278.37443 -Loop time of 0.627039 on 1 procs for 281 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = 6.97668 -3.03861 -3.03878 - Gradient 2-norm init/final= 3559.61 6.9459 - Gradient inf-norm init/final= 1438.88 2.75216 - Iterations = 281 - Force evaluations = 1000 - -Pair time (%) = 0.440883 (70.3119) -Neigh time (%) = 0.02191 (3.4942) -Comm time (%) = 0.012146 (1.93704) -Outpt time (%) = 0.060133 (9.58999) -Other time (%) = 0.091967 (14.6669) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 115 ave 115 max 115 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3702 ave 3702 max 3702 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3702 -Ave neighs/atom = 8.81429 -Neighbor list builds = 43 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 631 0 -3.0484588 0 -2.604481 1.7235776 278.52373 - 640 0 -2.9643579 0 -2.928693 2.785548 278.5501 - 650 0 -2.9743774 0 -2.9520339 2.7702732 278.80038 - 660 0 -2.9814575 0 -2.9643711 2.777993 278.70742 - 670 0 -2.9873942 0 -2.9725414 2.8285795 277.74776 - 680 0 -2.9939115 0 -2.9787385 2.8153784 277.37112 - 690 0 -3.0030163 0 -2.9852712 2.7060285 277.07917 - 700 0 -3.0038477 0 -2.9869319 2.6884535 277.07917 - 710 0 -3.0038815 0 -2.9874213 2.6896219 277.07917 - 720 0 -3.0038761 0 -2.9875543 2.701217 277.07917 - 730 0 -3.003858 0 -2.9875861 2.7091036 277.07917 - 740 0 -3.00415 0 -2.987852 2.7243361 276.81523 - 750 0 -3.0041764 0 -2.9882589 2.7318353 276.72141 - 760 0 -3.0044009 0 -2.9883898 2.7254417 276.72141 - 770 0 -3.0045687 0 -2.9885435 2.7179258 276.72141 - 780 0 -3.00483 0 -2.988598 2.7038145 276.72141 - 784 0 -3.0048523 0 -2.9886088 2.7008904 276.72141 -Loop time of 0.341197 on 1 procs for 153 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.60448 -2.98861 -2.98861 - Gradient 2-norm init/final= 419.523 0.776857 - Gradient inf-norm init/final= 175.55 0.266814 - Iterations = 153 - Force evaluations = 523 - -Pair time (%) = 0.228625 (67.0067) -Neigh time (%) = 0.006238 (1.82827) -Comm time (%) = 0.006256 (1.83354) -Outpt time (%) = 0.050744 (14.8723) -Other time (%) = 0.049334 (14.4591) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 115 ave 115 max 115 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3810 ave 3810 max 3810 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3810 -Ave neighs/atom = 9.07143 -Neighbor list builds = 12 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.90811 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 784 0 -3.0048523 0 -2.4268246 2.7001678 276.79547 - 790 0 -2.8807915 0 -2.8212034 4.0892175 276.79878 - 800 0 -2.8950546 0 -2.8611291 4.082591 277.02332 - 810 0 -2.9005828 0 -2.8735631 4.0937007 277.23062 - 820 0 -2.9033388 0 -2.880864 4.0724241 277.48631 - 830 0 -2.9144679 0 -2.896527 3.8087147 281.95887 - 840 0 -2.9296668 0 -2.9129029 3.4437246 286.37863 - 850 0 -2.9523068 0 -2.9344645 2.7938894 290.46463 - 860 0 -2.9752409 0 -2.9623271 2.4497341 291.16741 - 870 0 -2.9878386 0 -2.9774613 2.3988152 288.45049 - 880 0 -3.0168937 0 -3.0094002 2.2534858 289.05328 - 890 0 -3.0298392 0 -3.0215958 2.118575 289.37008 - 900 0 -3.0361898 0 -3.0276031 2.0386889 289.68806 - 910 0 -3.0444205 0 -3.035322 1.8601706 291.35702 - 920 0 -3.0593366 0 -3.0505717 1.6181397 291.67077 - 930 0 -3.0654752 0 -3.0565939 1.571603 292.044 - 940 0 -3.0712476 0 -3.0620886 1.5718668 291.77651 - 950 0 -3.0727487 0 -3.0641228 1.5614938 291.98714 - 960 0 -3.0743601 0 -3.0655064 1.560509 292.20323 - 970 0 -3.0748867 0 -3.0659016 1.5496073 292.20323 - 980 0 -3.0752084 0 -3.0661516 1.5372769 292.25778 - 990 0 -3.0751243 0 -3.0662155 1.5394404 292.25778 - 991 0 -3.075136 0 -3.0662166 1.5393777 292.25778 -Loop time of 0.470478 on 1 procs for 207 steps with 420 atoms - -Minimization stats: - E initial, next-to-last, final = -2.42682 -3.06622 -3.06622 - Gradient 2-norm init/final= 483.942 0.629476 - Gradient inf-norm init/final= 212.858 0.27039 - Iterations = 207 - Force evaluations = 759 - -Pair time (%) = 0.325699 (69.2273) -Neigh time (%) = 0.01922 (4.08521) -Comm time (%) = 0.009439 (2.00626) -Outpt time (%) = 0.046274 (9.83553) -Other time (%) = 0.069846 (14.8458) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 120 ave 120 max 120 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3579 ave 3579 max 3579 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3579 -Ave neighs/atom = 8.52143 -Neighbor list builds = 38 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.5Oct07.linux.1 b/examples/indent/log.indent.min.5Oct07.linux.1 new file mode 100644 index 0000000000..3d4d14ba3c --- /dev/null +++ b/examples/indent/log.indent.min.5Oct07.linux.1 @@ -0,0 +1,382 @@ +LAMMPS (5 Oct 2007) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79544 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368 + 20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427 + 30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427 + 38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427 +Loop time of 0.02826 on 1 procs for 38 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 + Gradient 2-norm init/final= 6.74302 0.251767 + Gradient inf-norm init/final= 1.46877 0.0232337 + Iterations = 38 + Force evaluations = 148 + +Pair time (%) = 0.022397 (79.2535) +Neigh time (%) = 0.000317097 (1.12207) +Comm time (%) = 0.000261545 (0.925496) +Outpt time (%) = 0.00220203 (7.79205) +Other time (%) = 0.00308228 (10.9069) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3580 ave 3580 max 3580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 2 +Dangerous builds = 0 + +fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79544 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976 + 40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973 + 50 0 -3.1711852 0 -3.1696057 -0.33713462 435.60143 + 60 0 -3.1780204 0 -3.1769046 -0.33322968 435.79292 + 70 0 -3.1800811 0 -3.1793038 -0.26556467 435.79292 + 80 0 -3.1809088 0 -3.1801828 -0.19926217 435.79292 + 90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835 + 100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835 + 103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835 +Loop time of 0.044503 on 1 procs for 65 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 + Gradient 2-norm init/final= 1621.12 0.469022 + Gradient inf-norm init/final= 1193.11 0.272199 + Iterations = 65 + Force evaluations = 211 + +Pair time (%) = 0.0318415 (71.5492) +Neigh time (%) = 0.000791788 (1.77918) +Comm time (%) = 0.000384092 (0.863071) +Outpt time (%) = 0.00519609 (11.6758) +Other time (%) = 0.00628948 (14.1327) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3586 ave 3586 max 3586 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3586 +Ave neighs/atom = 8.5381 +Neighbor list builds = 5 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79544 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055 + 110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793 + 120 0 -3.0511214 0 -3.0267128 1.4983726 433.97719 + 130 0 -3.0919408 0 -3.0831141 1.2624464 434.23068 + 140 0 -3.1001312 0 -3.0930458 1.209277 434.23068 + 150 0 -3.102631 0 -3.0950311 1.2237232 434.73394 + 160 0 -3.1037978 0 -3.09648 1.3260564 431.60915 + 170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915 + 180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915 + 186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915 +Loop time of 0.058598 on 1 procs for 83 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 + Gradient 2-norm init/final= 1753.54 0.525185 + Gradient inf-norm init/final= 923.56 0.20363 + Iterations = 83 + Force evaluations = 279 + +Pair time (%) = 0.0423591 (72.2876) +Neigh time (%) = 0.00171804 (2.93191) +Comm time (%) = 0.000575542 (0.982187) +Outpt time (%) = 0.0058341 (9.95614) +Other time (%) = 0.00811124 (13.8422) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3642 ave 3642 max 3642 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3642 +Ave neighs/atom = 8.67143 +Neighbor list builds = 11 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79544 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 186 0 -3.1042077 0 1.9876467 1.4209266 430.95816 + 190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479 + 200 0 -2.7738026 0 -2.6431045 4.5613937 435.03877 + 210 0 -2.892911 0 -2.863976 3.765261 442.55285 + 220 0 -2.9428319 0 -2.9275563 3.3111711 447.69227 + 230 0 -2.9566576 0 -2.9427828 3.183237 451.95964 + 240 0 -2.9622154 0 -2.9537038 3.0997525 453.12625 + 250 0 -2.9685121 0 -2.9588966 3.0016498 455.11967 + 260 0 -2.9851957 0 -2.9793281 2.7575287 455.75205 + 270 0 -3.0137593 0 -3.0035449 2.449694 453.80579 + 280 0 -3.0182039 0 -3.0121893 2.3442266 454.59869 + 290 0 -3.0271401 0 -3.0194953 2.053625 459.16264 + 300 0 -3.0332671 0 -3.0255652 2.059571 459.16264 + 310 0 -3.0346445 0 -3.0270706 2.0755976 456.56027 + 320 0 -3.0355796 0 -3.0277669 2.0482597 456.56027 + 330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027 + 340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027 + 350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027 +Loop time of 0.122363 on 1 procs for 164 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 + Gradient 2-norm init/final= 2323.65 0.605548 + Gradient inf-norm init/final= 1037.31 0.149721 + Iterations = 164 + Force evaluations = 579 + +Pair time (%) = 0.0892596 (72.9467) +Neigh time (%) = 0.00406837 (3.32484) +Comm time (%) = 0.00120473 (0.984555) +Outpt time (%) = 0.0118067 (9.64895) +Other time (%) = 0.0160234 (13.095) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 109 ave 109 max 109 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3789 ave 3789 max 3789 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3789 +Ave neighs/atom = 9.02143 +Neighbor list builds = 25 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79544 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 350 0 -3.0359324 0 6.9766773 1.9786928 457.43272 + 360 0 -2.335093 0 -1.5707757 7.5510257 457.43998 + 370 0 -2.5599881 0 -2.4347598 6.4272916 457.91764 + 380 0 -2.7844216 0 -2.7584649 4.9001971 463.20184 + 390 0 -2.8656166 0 -2.8440742 4.2220788 464.98354 + 400 0 -2.9109956 0 -2.8923852 3.6096589 468.48088 + 410 0 -2.9467505 0 -2.9334194 3.210818 471.50863 + 420 0 -2.9744267 0 -2.9577148 3.1040552 470.74251 + 430 0 -2.9926456 0 -2.9736412 2.9546044 471.59618 + 440 0 -2.9975451 0 -2.9801205 2.8912377 471.28646 + 450 0 -2.9996109 0 -2.9820253 2.8472599 472.36332 + 460 0 -2.9987284 0 -2.9829306 2.8127874 472.36332 + 470 0 -2.9987247 0 -2.9846006 2.6439865 473.77264 + 480 0 -3.002881 0 -2.9903844 2.3001851 478.94935 + 490 0 -3.0065806 0 -2.9942666 2.1491834 481.91432 + 500 0 -3.0095236 0 -2.9964104 2.0319452 484.64425 + 510 0 -3.0114745 0 -2.9990245 1.9606412 485.51456 + 520 0 -3.0120857 0 -3.0020722 1.9278832 485.273 + 530 0 -3.0221073 0 -3.0141559 1.8289206 487.68636 + 540 0 -3.0307927 0 -3.0222342 1.7165806 489.75746 + 550 0 -3.0387697 0 -3.0286577 1.6073926 490.88326 + 560 0 -3.0423031 0 -3.0330395 1.586802 491.73724 + 570 0 -3.043509 0 -3.0343313 1.5673862 491.73724 + 580 0 -3.0440104 0 -3.0348575 1.558385 491.73724 + 590 0 -3.0439091 0 -3.0353446 1.5465643 490.86256 + 600 0 -3.0456641 0 -3.0369635 1.5266002 490.36123 + 610 0 -3.047406 0 -3.0381862 1.4944371 489.9176 + 620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806 + 625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747 +Loop time of 0.210036 on 1 procs for 275 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = 6.97668 -3.04203 -3.04239 + Gradient 2-norm init/final= 3559.61 9.34801 + Gradient inf-norm init/final= 1438.88 3.86075 + Iterations = 275 + Force evaluations = 1002 + +Pair time (%) = 0.153758 (73.2053) +Neigh time (%) = 0.00713706 (3.39802) +Comm time (%) = 0.00219703 (1.04602) +Outpt time (%) = 0.019803 (9.4284) +Other time (%) = 0.0271413 (12.9222) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 115 ave 115 max 115 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3678 ave 3678 max 3678 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3678 +Ave neighs/atom = 8.75714 +Neighbor list builds = 44 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79553 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304 + 630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959 + 640 0 -2.9788109 0 -2.9552133 2.2865455 491.95942 + 650 0 -2.9876288 0 -2.9678188 2.2441267 492.6284 + 660 0 -2.9897692 0 -2.9724888 2.2915736 492.03371 + 670 0 -2.9919535 0 -2.9762524 2.3486047 491.26568 + 680 0 -2.9958204 0 -2.9792159 2.3471087 490.11049 + 690 0 -3.0003811 0 -2.9827328 2.2999787 490.21162 + 700 0 -3.0023138 0 -2.9853549 2.2675318 491.33245 + 710 0 -3.0027659 0 -2.9867895 2.2883282 491.33245 + 720 0 -3.0031834 0 -2.9875047 2.3106077 489.42967 + 730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967 + 740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967 + 743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967 +Loop time of 0.082577 on 1 procs for 118 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.64988 -2.98769 -2.98769 + Gradient 2-norm init/final= 391.935 0.735748 + Gradient inf-norm init/final= 174.478 0.254377 + Iterations = 118 + Force evaluations = 392 + +Pair time (%) = 0.0599332 (72.5786) +Neigh time (%) = 0.00177789 (2.15301) +Comm time (%) = 0.00079608 (0.964045) +Outpt time (%) = 0.00881863 (10.6793) +Other time (%) = 0.0112512 (13.6251) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3810 ave 3810 max 3810 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3810 +Ave neighs/atom = 9.07143 +Neighbor list builds = 11 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79553 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405 + 750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459 + 760 0 -2.8929447 0 -2.8576475 3.4739485 489.19553 + 770 0 -2.8951789 0 -2.8655275 3.4824252 489.19553 + 780 0 -2.8954908 0 -2.8692017 3.5158206 489.53759 + 790 0 -2.8987436 0 -2.8799874 3.417111 498.10919 + 800 0 -2.9103982 0 -2.8925867 3.1813363 505.60533 + 810 0 -2.923822 0 -2.9049543 2.7634162 510.69079 + 820 0 -2.9690464 0 -2.959277 2.1615844 511.87122 + 830 0 -3.0137954 0 -3.0063127 1.9411075 511.76042 + 840 0 -3.0263936 0 -3.018511 1.8625841 511.33281 + 850 0 -3.0332313 0 -3.0246203 1.785449 510.58928 + 860 0 -3.0400639 0 -3.0311608 1.660562 511.39199 + 870 0 -3.0490546 0 -3.0399986 1.5037912 513.99632 + 880 0 -3.0640791 0 -3.0552023 1.3477777 514.73114 + 890 0 -3.0696238 0 -3.0605878 1.3338106 514.97796 + 900 0 -3.072344 0 -3.0631492 1.3146094 515.21041 + 910 0 -3.0725478 0 -3.0638124 1.3020946 515.21041 + 920 0 -3.0733416 0 -3.0644345 1.2853311 516.14828 + 930 0 -3.0748377 0 -3.0658391 1.3067919 516.24534 + 940 0 -3.0750618 0 -3.066135 1.3077775 516.24534 + 950 0 -3.075108 0 -3.066207 1.3119176 516.24534 + 953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534 +Loop time of 0.157222 on 1 procs for 210 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.40966 -3.06621 -3.06621 + Gradient 2-norm init/final= 493.48 0.611378 + Gradient inf-norm init/final= 186.721 0.300913 + Iterations = 210 + Force evaluations = 750 + +Pair time (%) = 0.113847 (72.4119) +Neigh time (%) = 0.00553775 (3.52225) +Comm time (%) = 0.00167227 (1.06363) +Outpt time (%) = 0.0154352 (9.81747) +Other time (%) = 0.0207293 (13.1847) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 120 ave 120 max 120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3581 ave 3581 max 3581 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3581 +Ave neighs/atom = 8.52619 +Neighbor list builds = 34 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.5Oct07.linux.4 b/examples/indent/log.indent.min.5Oct07.linux.4 new file mode 100644 index 0000000000..d4ec2e5d02 --- /dev/null +++ b/examples/indent/log.indent.min.5Oct07.linux.4 @@ -0,0 +1,384 @@ +LAMMPS (5 Oct 2007) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79026 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368 + 20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427 + 30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427 + 38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427 +Loop time of 0.094756 on 4 procs for 38 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 + Gradient 2-norm init/final= 6.74302 0.251767 + Gradient inf-norm init/final= 1.46877 0.0232337 + Iterations = 38 + Force evaluations = 148 + +Pair time (%) = 0.00653839 (6.90024) +Neigh time (%) = 0.000114501 (0.120837) +Comm time (%) = 0.0441855 (46.6308) +Outpt time (%) = 0.00459665 (4.85104) +Other time (%) = 0.0393209 (41.497) + +Nlocal: 105 ave 110 max 100 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 84 ave 89 max 79 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 895 ave 900 max 890 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 2 +Dangerous builds = 0 + +fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79026 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976 + 40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973 + 50 0 -3.1711852 0 -3.1696057 -0.33713462 435.60143 + 60 0 -3.1780204 0 -3.1769046 -0.33322968 435.79292 + 70 0 -3.1800811 0 -3.1793038 -0.26556467 435.79292 + 80 0 -3.1809088 0 -3.1801828 -0.19926217 435.79292 + 90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835 + 100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835 + 103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835 +Loop time of 0.153263 on 4 procs for 65 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 + Gradient 2-norm init/final= 1621.12 0.469022 + Gradient inf-norm init/final= 1193.11 0.272199 + Iterations = 65 + Force evaluations = 211 + +Pair time (%) = 0.00942087 (6.14687) +Neigh time (%) = 0.000219643 (0.143311) +Comm time (%) = 0.0622451 (40.6132) +Outpt time (%) = 0.0109102 (7.11862) +Other time (%) = 0.0704672 (45.978) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 87 ave 89 max 83 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 896.5 ave 1006 max 797 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3586 +Ave neighs/atom = 8.5381 +Neighbor list builds = 5 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79034 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055 + 110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793 + 120 0 -3.0511214 0 -3.0267128 1.4983726 433.97719 + 130 0 -3.0919408 0 -3.0831141 1.2624464 434.23068 + 140 0 -3.1001312 0 -3.0930458 1.209277 434.23068 + 150 0 -3.102631 0 -3.0950311 1.2237232 434.73394 + 160 0 -3.1037978 0 -3.09648 1.3260564 431.60915 + 170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915 + 180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915 + 186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915 +Loop time of 0.202414 on 4 procs for 83 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 + Gradient 2-norm init/final= 1753.54 0.525185 + Gradient inf-norm init/final= 923.56 0.20363 + Iterations = 83 + Force evaluations = 279 + +Pair time (%) = 0.0123953 (6.12371) +Neigh time (%) = 0.00048691 (0.240551) +Comm time (%) = 0.0834513 (41.2279) +Outpt time (%) = 0.0124102 (6.13107) +Other time (%) = 0.0936707 (46.2767) + +Nlocal: 105 ave 110 max 99 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 95 ave 96 max 93 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 910.5 ave 990 max 829 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3642 +Ave neighs/atom = 8.67143 +Neighbor list builds = 11 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79034 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 186 0 -3.1042077 0 1.9876467 1.4209266 430.95816 + 190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479 + 200 0 -2.7738026 0 -2.6431045 4.5613937 435.03877 + 210 0 -2.892911 0 -2.863976 3.765261 442.55285 + 220 0 -2.9428319 0 -2.9275563 3.3111711 447.69227 + 230 0 -2.9566576 0 -2.9427828 3.183237 451.95964 + 240 0 -2.9622154 0 -2.9537038 3.0997525 453.12625 + 250 0 -2.9685121 0 -2.9588966 3.0016498 455.11967 + 260 0 -2.9851957 0 -2.9793281 2.7575287 455.75205 + 270 0 -3.0137593 0 -3.0035449 2.449694 453.80579 + 280 0 -3.0182039 0 -3.0121893 2.3442266 454.59869 + 290 0 -3.0271401 0 -3.0194953 2.053625 459.16264 + 300 0 -3.0332671 0 -3.0255652 2.059571 459.16264 + 310 0 -3.0346445 0 -3.0270706 2.0755976 456.56027 + 320 0 -3.0355796 0 -3.0277669 2.0482597 456.56027 + 330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027 + 340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027 + 350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027 +Loop time of 0.391929 on 4 procs for 164 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 + Gradient 2-norm init/final= 2323.65 0.605548 + Gradient inf-norm init/final= 1037.31 0.149724 + Iterations = 164 + Force evaluations = 579 + +Pair time (%) = 0.0248877 (6.35006) +Neigh time (%) = 0.00115705 (0.295218) +Comm time (%) = 0.164186 (41.8918) +Outpt time (%) = 0.0245425 (6.26196) +Other time (%) = 0.177156 (45.201) + +Nlocal: 105 ave 110 max 100 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 97.5 ave 103 max 92 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 947.25 ave 1037 max 853 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3789 +Ave neighs/atom = 9.02143 +Neighbor list builds = 25 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79038 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 350 0 -3.0359324 0 6.9766773 1.9786928 457.43272 + 360 0 -2.335093 0 -1.5707757 7.5510255 457.43998 + 370 0 -2.5599881 0 -2.4347597 6.4272915 457.91764 + 380 0 -2.7844215 0 -2.7584649 4.9001975 463.20184 + 390 0 -2.8656166 0 -2.8440742 4.2220787 464.98354 + 400 0 -2.9109956 0 -2.8923852 3.609659 468.48088 + 410 0 -2.9467505 0 -2.9334194 3.2108178 471.50864 + 420 0 -2.9744266 0 -2.9577148 3.1040552 470.74252 + 430 0 -2.9926466 0 -2.9736421 2.954598 471.59623 + 440 0 -2.9975379 0 -2.9801201 2.8913452 471.28684 + 450 0 -2.9996147 0 -2.9820225 2.8472573 472.36037 + 460 0 -2.9987772 0 -2.9829659 2.8129364 472.36037 + 470 0 -2.9988242 0 -2.984577 2.645832 473.75442 + 480 0 -3.0028611 0 -2.9903017 2.3005134 478.93214 + 490 0 -3.0065053 0 -2.994241 2.1434534 481.91632 + 500 0 -3.0101863 0 -2.997213 1.9981452 484.51804 + 510 0 -3.0141308 0 -3.0026782 1.8875017 486.09135 + 520 0 -3.016887 0 -3.0072286 1.8425613 486.25796 + 530 0 -3.0268257 0 -3.0179688 1.7806625 488.6896 + 540 0 -3.0327843 0 -3.0231488 1.7139694 488.6896 + 550 0 -3.0367114 0 -3.0272129 1.6635813 490.88644 + 560 0 -3.0416842 0 -3.0327314 1.6227923 491.57531 + 570 0 -3.0427518 0 -3.0338239 1.6110728 491.67857 + 580 0 -3.0441228 0 -3.0350202 1.5954365 490.32292 + 590 0 -3.0451747 0 -3.0365103 1.5821495 489.47103 + 600 0 -3.0459148 0 -3.0370886 1.5554566 489.47103 + 610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103 + 620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302 + 630 0 -3.049164 0 -3.0394832 1.4414188 492.07812 +Loop time of 0.674521 on 4 procs for 280 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = 6.97668 -3.03933 -3.03948 + Gradient 2-norm init/final= 3559.61 5.36456 + Gradient inf-norm init/final= 1438.88 1.92793 + Iterations = 280 + Force evaluations = 1001 + +Pair time (%) = 0.0431358 (6.39503) +Neigh time (%) = 0.00209999 (0.311331) +Comm time (%) = 0.280983 (41.6567) +Outpt time (%) = 0.0425317 (6.30547) +Other time (%) = 0.30577 (45.3314) + +Nlocal: 105 ave 121 max 91 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 92.5 ave 100 max 85 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 926.25 ave 1120 max 713 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3705 +Ave neighs/atom = 8.82143 +Neighbor list builds = 45 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79085 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 630 0 -3.049164 0 -2.6055395 1.4407137 492.31894 + 640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219 + 650 0 -2.9752101 0 -2.9533487 2.332525 492.9171 + 660 0 -2.9831117 0 -2.9657992 2.3325621 491.8941 + 670 0 -2.9882854 0 -2.973258 2.3854087 491.08948 + 680 0 -2.9949851 0 -2.9787092 2.3588144 490.19902 + 690 0 -3.0018179 0 -2.9844849 2.3054542 489.23828 + 700 0 -3.0037328 0 -2.9866112 2.2732947 489.64495 + 710 0 -3.0036981 0 -2.9872548 2.2790001 489.64495 + 720 0 -3.0037586 0 -2.9874991 2.2976654 489.14253 + 730 0 -3.003966 0 -2.9876811 2.3010688 489.14253 + 740 0 -3.0042756 0 -2.9878462 2.3085029 489.14253 + 750 0 -3.0042803 0 -2.9882934 2.3139843 488.81187 + 760 0 -3.0045102 0 -2.9884423 2.311861 488.51868 + 770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868 + 777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868 +Loop time of 0.344638 on 4 procs for 147 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.60554 -2.9886 -2.9886 + Gradient 2-norm init/final= 417.28 0.769176 + Gradient inf-norm init/final= 169.788 0.25824 + Iterations = 147 + Force evaluations = 497 + +Pair time (%) = 0.0215644 (6.25711) +Neigh time (%) = 0.000649095 (0.188341) +Comm time (%) = 0.137008 (39.7542) +Outpt time (%) = 0.0195079 (5.66042) +Other time (%) = 0.165909 (48.1399) + +Nlocal: 105 ave 121 max 88 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 93.75 ave 102 max 84 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 952.75 ave 1150 max 759 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3811 +Ave neighs/atom = 9.07381 +Neighbor list builds = 13 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1000 1000 +Memory usage per processor = 1.79085 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 777 0 -3.0047746 0 -2.4275389 2.30245 488.58251 + 780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313 + 790 0 -2.8922178 0 -2.8552572 3.4749184 488.9907 + 800 0 -2.8997038 0 -2.8712066 3.4796289 489.36909 + 810 0 -2.902176 0 -2.8782065 3.4881184 489.89618 + 820 0 -2.9099852 0 -2.8915034 3.3342713 494.333 + 830 0 -2.9249749 0 -2.9075095 3.0348623 503.7551 + 840 0 -2.9421895 0 -2.9248611 2.5885038 511.66066 + 850 0 -2.9705134 0 -2.9566027 2.1604402 512.29096 + 860 0 -2.983166 0 -2.9715288 2.0550965 512.09303 + 870 0 -3.0022956 0 -2.9944909 2.0352125 509.02455 + 880 0 -3.0257602 0 -3.018125 1.8448712 510.86529 + 890 0 -3.0342452 0 -3.0255002 1.761039 510.97044 + 900 0 -3.0406548 0 -3.0316303 1.6443602 513.37976 + 910 0 -3.0517632 0 -3.0426532 1.4576879 514.63201 + 920 0 -3.0637404 0 -3.0545929 1.3334284 515.50851 + 930 0 -3.0683969 0 -3.0596546 1.3370449 515.29221 + 940 0 -3.0723501 0 -3.0632848 1.3237846 515.11444 + 950 0 -3.0738054 0 -3.0651295 1.3308782 515.95396 + 960 0 -3.0747293 0 -3.0657364 1.3207014 515.95396 + 970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446 + 980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446 + 985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446 +Loop time of 0.52644 on 4 procs for 208 steps with 420 atoms + +Minimization stats: + E initial, next-to-last, final = -2.42754 -3.06621 -3.06621 + Gradient 2-norm init/final= 483.567 0.68513 + Gradient inf-norm init/final= 212.61 0.339518 + Iterations = 208 + Force evaluations = 766 + +Pair time (%) = 0.032939 (6.25692) +Neigh time (%) = 0.00182986 (0.347592) +Comm time (%) = 0.208423 (39.5911) +Outpt time (%) = 0.0287147 (5.45451) +Other time (%) = 0.254533 (48.3499) + +Nlocal: 105 ave 128 max 80 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 94 ave 108 max 81 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 894.75 ave 1160 max 631 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3579 +Ave neighs/atom = 8.52143 +Neighbor list builds = 38 +Dangerous builds = 0 diff --git a/examples/meam/in.meam.shear b/examples/meam/in.meam.shear index d03a2eb186..c2aa510a13 100644 --- a/examples/meam/in.meam.shear +++ b/examples/meam/in.meam.shear @@ -59,7 +59,8 @@ velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 partial 0 1 1 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d dump 1 all atom 100 dump.meam thermo 100 diff --git a/examples/meam/log.meam.22Jun07.linux.1 b/examples/meam/log.meam.5Oct07.linux.1 similarity index 83% rename from examples/meam/log.meam.22Jun07.linux.1 rename to examples/meam/log.meam.5Oct07.linux.1 index 4585634b7e..975da723c3 100644 --- a/examples/meam/log.meam.22Jun07.linux.1 +++ b/examples/meam/log.meam.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.65579 Mbytes +Memory usage per processor = 4.62271 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.447923 on 1 procs for 100 steps with 128 atoms +Loop time of 0.137057 on 1 procs for 100 steps with 128 atoms -Pair time (%) = 0.422714 (94.372) -Neigh time (%) = 0.008859 (1.9778) -Comm time (%) = 0.003976 (0.887653) -Outpt time (%) = 0.0087 (1.9423) -Other time (%) = 0.003674 (0.82023) +Pair time (%) = 0.129837 (94.7323) +Neigh time (%) = 0.00328374 (2.39589) +Comm time (%) = 0.000852585 (0.622066) +Outpt time (%) = 0.00237823 (1.73521) +Other time (%) = 0.000705242 (0.514561) Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.meam.22Jun07.liberty.4 b/examples/meam/log.meam.5Oct07.linux.4 similarity index 83% rename from examples/meam/log.meam.22Jun07.liberty.4 rename to examples/meam/log.meam.5Oct07.linux.4 index 41d0a32c9e..fbd797c096 100644 --- a/examples/meam/log.meam.22Jun07.liberty.4 +++ b/examples/meam/log.meam.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.55272 Mbytes +Memory usage per processor = 4.51831 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.18309 on 4 procs for 100 steps with 128 atoms +Loop time of 0.154163 on 4 procs for 100 steps with 128 atoms -Pair time (%) = 0.155092 (84.7084) -Neigh time (%) = 0.00145948 (0.797139) -Comm time (%) = 0.0187557 (10.244) -Outpt time (%) = 0.00630403 (3.44313) -Other time (%) = 0.00147808 (0.807296) +Pair time (%) = 0.112037 (72.674) +Neigh time (%) = 0.000945747 (0.613472) +Comm time (%) = 0.0318182 (20.6393) +Outpt time (%) = 0.00813848 (5.27914) +Other time (%) = 0.00122416 (0.794068) Nlocal: 32 ave 35 max 29 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/meam/log.meam.shear.22Jun07.linux.1 b/examples/meam/log.meam.shear.5Oct07.linux.1 similarity index 62% rename from examples/meam/log.meam.shear.22Jun07.linux.1 rename to examples/meam/log.meam.shear.5Oct07.linux.1 index 4e27c9fc4c..74ac53f22a 100644 --- a/examples/meam/log.meam.shear.22Jun07.linux.1 +++ b/examples/meam/log.meam.shear.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 5.90372 Mbytes +Memory usage per processor = 5.8929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 -Loop time of 8.49319 on 1 procs for 100 steps with 1912 atoms +Loop time of 2.42507 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 8.38065 (98.6749) -Neigh time (%) = 0.058524 (0.68907) -Comm time (%) = 0.014651 (0.172503) -Outpt time (%) = 0.001071 (0.0126101) -Other time (%) = 0.038294 (0.450879) +Pair time (%) = 2.39171 (98.6244) +Neigh time (%) = 0.0217502 (0.89689) +Comm time (%) = 0.00252652 (0.104184) +Outpt time (%) = 0.00018549 (0.00764884) +Other time (%) = 0.00889802 (0.366918) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 6.13252 Mbytes +Memory usage per processor = 6.12171 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142 @@ -120,44 +120,44 @@ Step Temp E_pair E_mol TotEng Press Volume 800 305.36804 -8140.8077 0 -8104.4278 3218.2338 20500.434 900 305.593 -8128.943 0 -8092.5363 3121.7248 20628.661 1000 308.39114 -8113.6413 0 -8076.9012 5180.0491 20758.108 - 1100 304.62199 -8096.7999 0 -8060.5088 8173.3442 20874.123 - 1200 293.41155 -8082.676 0 -8047.7205 9884.2077 20987.695 - 1300 303.32764 -8066.7733 0 -8030.6365 10196.38 21108.594 - 1400 304.17521 -8049.5115 0 -8013.2736 11518.937 21249.033 - 1500 300 -8038.1747 0 -8002.4342 12554.583 21361.383 - 1600 304.95273 -8030.5805 0 -7994.2501 12166.296 21483.504 - 1700 302.82122 -8019.1918 0 -7983.1152 11726.855 21604.403 - 1800 300 -8010.2021 0 -7974.4617 11039.327 21737.514 - 1900 309.75034 -7999.8523 0 -7962.9503 10360.771 21859.635 - 2000 303.95534 -7995.5876 0 -7959.3759 11106.855 21974.428 - 2100 300 -7998.4845 0 -7962.7441 9592.4431 22092.885 - 2200 300 -8010.3787 0 -7974.6383 7011.3257 22223.554 - 2300 300 -8013.8118 0 -7978.0714 7206.5123 22334.684 - 2400 300 -8016.5277 0 -7980.7872 8333.0814 22469.016 - 2500 309.73732 -8019.4133 0 -7982.5128 8734.2461 22586.252 - 2600 300 -8018.1897 0 -7982.4492 9088.9471 22702.266 - 2700 300.98484 -8016.4337 0 -7980.576 11358.168 22821.944 - 2800 309.26899 -8013.3976 0 -7976.5529 11582.101 22956.277 - 2900 305.82563 -8013.711 0 -7977.2765 8649.9858 23077.176 - 3000 309.93922 -8013.2879 0 -7976.3634 6488.7794 23187.085 -Loop time of 270.752 on 1 procs for 3000 steps with 1912 atoms + 1100 304.62199 -8096.7999 0 -8060.5088 8173.3445 20874.123 + 1200 293.41155 -8082.676 0 -8047.7205 9884.2082 20987.695 + 1300 303.32764 -8066.7733 0 -8030.6364 10196.38 21108.594 + 1400 304.17524 -8049.5115 0 -8013.2736 11518.936 21249.033 + 1500 300 -8038.1747 0 -8002.4343 12554.565 21361.383 + 1600 304.95664 -8030.581 0 -7994.25 12166.265 21483.504 + 1700 302.82085 -8019.1918 0 -7983.1153 11726.892 21604.403 + 1800 300 -8010.2023 0 -7974.4619 11039.364 21737.514 + 1900 309.75521 -7999.8484 0 -7962.9457 10360.853 21859.635 + 2000 304.01114 -7995.6108 0 -7959.3925 11104.967 21974.428 + 2100 300 -7998.317 0 -7962.5766 9661.15 22094.106 + 2200 300 -8008.5986 0 -7972.8581 7070.9315 22225.996 + 2300 300 -8012.1558 0 -7976.4153 6974.7608 22346.896 + 2400 309.62904 -8011.7107 0 -7974.8232 9446.6153 22470.237 + 2500 295.33175 -8007.0125 0 -7971.8282 10709.603 22576.482 + 2600 300 -8012.3194 0 -7976.579 9761.1868 22698.603 + 2700 300.71244 -8007.8295 0 -7972.0042 12262.62 22821.944 + 2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171 + 2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734 + 3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96 +Loop time of 76.6165 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 266.289 (98.3517) -Neigh time (%) = 2.51321 (0.928236) -Comm time (%) = 0.465902 (0.172077) -Outpt time (%) = 0.345781 (0.127711) -Other time (%) = 1.13779 (0.420235) +Pair time (%) = 75.2712 (98.2442) +Neigh time (%) = 0.915588 (1.19503) +Comm time (%) = 0.0804696 (0.105029) +Outpt time (%) = 0.081965 (0.106981) +Other time (%) = 0.267222 (0.348779) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1659 ave 1659 max 1659 min +Nghost: 1661 ave 1661 max 1661 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23351 ave 23351 max 23351 min +Neighs: 23451 ave 23451 max 23451 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46702 ave 46702 max 46702 min +FullNghs: 46902 ave 46902 max 46902 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 46702 -Ave neighs/atom = 24.4257 +Total # of neighbors = 46902 +Ave neighs/atom = 24.5303 Neighbor list builds = 216 Dangerous builds = 0 diff --git a/examples/meam/log.meam.shear.22Jun07.liberty.4 b/examples/meam/log.meam.shear.5Oct07.linux.4 similarity index 61% rename from examples/meam/log.meam.shear.22Jun07.liberty.4 rename to examples/meam/log.meam.shear.5Oct07.linux.4 index 381843d5e9..bba2ac0fe5 100644 --- a/examples/meam/log.meam.shear.22Jun07.liberty.4 +++ b/examples/meam/log.meam.shear.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 5.05583 Mbytes +Memory usage per processor = 5.02779 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 -Loop time of 1.74057 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.755337 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 1.69932 (97.6299) -Neigh time (%) = 0.00826591 (0.474896) -Comm time (%) = 0.022138 (1.27188) -Outpt time (%) = 0.000750303 (0.0431067) -Other time (%) = 0.0100996 (0.580245) +Pair time (%) = 0.703025 (93.0744) +Neigh time (%) = 0.00559384 (0.740575) +Comm time (%) = 0.0348308 (4.6113) +Outpt time (%) = 0.00178802 (0.236718) +Other time (%) = 0.0100993 (1.33706) Nlocal: 478 ave 486 max 469 min Histogram: 1 0 1 0 0 0 0 0 1 1 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 5.10101 Mbytes +Memory usage per processor = 5.07348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638 @@ -122,42 +122,42 @@ Step Temp E_pair E_mol TotEng Press Volume 1000 299.54856 -8114.9745 0 -8079.2878 9036.1509 20758.108 1100 298.61047 -8098.7531 0 -8063.1782 10485.79 20872.901 1200 293.03092 -8082.1069 0 -8047.1967 11405.523 21004.792 - 1300 307.76805 -8065.4274 0 -8028.7615 11979.925 21120.806 - 1400 300 -8051.592 0 -8015.8516 12466.399 21238.042 - 1500 308.53314 -8037.7116 0 -8000.9546 15186.116 21363.826 - 1600 300 -8031.857 0 -7996.1166 16229.579 21487.167 - 1700 300 -8022.9424 0 -7987.202 18187.876 21605.624 - 1800 300 -8009.2389 0 -7973.4984 18721.834 21735.072 - 1900 300.26712 -7997.956 0 -7962.1837 18855.604 21848.644 - 2000 300 -7987.6035 0 -7951.8631 18711.312 21976.871 - 2100 300 -7996.1806 0 -7960.4401 16424.414 22100.212 - 2200 305.54436 -8006.7713 0 -7970.3703 13205.691 22211.342 - 2300 300 -8010.5965 0 -7974.8561 11455.319 22342.011 - 2400 300 -8012.9434 0 -7977.2029 12543.014 22469.016 - 2500 300 -8014.3999 0 -7978.6595 12003.377 22583.809 - 2600 296.98849 -8009.1337 0 -7973.7521 11080.253 22707.151 - 2700 300 -8002.4065 0 -7966.666 8890.8608 22836.599 - 2800 300 -8005.4907 0 -7969.7503 7724.8308 22956.277 - 2900 308.79197 -8003.0392 0 -7966.2514 8308.48 23072.291 - 3000 300 -8014.1797 0 -7978.4393 5468.9701 23199.297 -Loop time of 54.7884 on 4 procs for 3000 steps with 1912 atoms + 1300 307.76804 -8065.4274 0 -8028.7615 11979.925 21120.806 + 1400 300 -8051.592 0 -8015.8516 12466.401 21238.042 + 1500 308.53325 -8037.7116 0 -8000.9546 15186.116 21363.826 + 1600 300 -8031.8572 0 -7996.1168 16229.517 21487.167 + 1700 300 -8022.9422 0 -7987.2018 18187.816 21605.624 + 1800 300 -8009.2383 0 -7973.4979 18721.492 21735.072 + 1900 300.25537 -7997.9537 0 -7962.1828 18854.857 21848.644 + 2000 300 -7987.6026 0 -7951.8622 18713.498 21976.871 + 2100 300 -7996.2028 0 -7960.4624 16426.801 22100.212 + 2200 306.21818 -8006.9292 0 -7970.448 13195.382 22211.342 + 2300 300 -8010.9873 0 -7975.2468 11233.26 22342.011 + 2400 300 -8015.0713 0 -7979.3308 12014.401 22456.804 + 2500 300 -8015.6198 0 -7979.8793 11824.876 22578.925 + 2600 305.67337 -8008.4547 0 -7972.0384 11729.677 22705.93 + 2700 304.98465 -8007.1197 0 -7970.7855 9757.3741 22832.935 + 2800 300 -8008.3745 0 -7972.6341 8658.7198 22953.834 + 2900 300 -8007.6958 0 -7971.9554 7167.5651 23068.628 + 3000 300 -8007.8744 0 -7972.134 6613.2779 23202.96 +Loop time of 23.9117 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 53.2791 (97.2452) -Neigh time (%) = 0.365944 (0.667922) -Comm time (%) = 0.69469 (1.26795) -Outpt time (%) = 0.151946 (0.277333) -Other time (%) = 0.29672 (0.541574) +Pair time (%) = 22.2418 (93.0166) +Neigh time (%) = 0.245386 (1.02622) +Comm time (%) = 1.04191 (4.35734) +Outpt time (%) = 0.107482 (0.449495) +Other time (%) = 0.275065 (1.15034) -Nlocal: 478 ave 521 max 447 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 790.5 ave 838 max 745 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 5842.25 ave 6343 max 5608 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -FullNghs: 11684.5 ave 12654 max 11231 min -Histogram: 1 2 0 0 0 0 0 0 0 1 +Nlocal: 478 ave 517 max 446 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 784.5 ave 838 max 736 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 5844.5 ave 6271 max 5655 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +FullNghs: 11689 ave 12514 max 11309 min +Histogram: 2 0 1 0 0 0 0 0 0 1 -Total # of neighbors = 46738 -Ave neighs/atom = 24.4446 -Neighbor list builds = 225 +Total # of neighbors = 46756 +Ave neighs/atom = 24.454 +Neighbor list builds = 223 Dangerous builds = 0 diff --git a/examples/melt/log.melt.22Jun07.liberty.4 b/examples/melt/log.melt.22Jun07.liberty.4 deleted file mode 100644 index 0eee3c85d6..0000000000 --- a/examples/melt/log.melt.22Jun07.liberty.4 +++ /dev/null @@ -1,57 +0,0 @@ -LAMMPS (22 June 2007) -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) - 2 by 1 by 2 processor grid -create_atoms 1 box -Created 4000 atoms -mass 1 1.0 - -velocity all create 3.0 87287 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no - -fix 1 all nve - -dump id all atom 50 dump.melt - -thermo 50 -run 250 -Memory usage per processor = 1.52225 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 3 -6.7733681 0 -2.2744931 -3.7033504 - 50 1.6557237 -4.7655254 0 -2.2825608 5.7884064 - 100 1.6549846 -4.7636783 0 -2.281822 5.7819801 - 150 1.6390665 -4.7393685 0 -2.2813835 5.925551 - 200 1.6294936 -4.7247826 0 -2.2811533 5.9482013 - 250 1.6468354 -4.7510951 0 -2.2814595 5.8749319 -Loop time of 0.777116 on 4 procs for 250 steps with 4000 atoms - -Pair time (%) = 0.466133 (59.9824) -Neigh time (%) = 0.0471849 (6.0718) -Comm time (%) = 0.186014 (23.9365) -Outpt time (%) = 0.0529453 (6.81305) -Other time (%) = 0.0248383 (3.19622) - -Nlocal: 1000 ave 1005 max 995 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 2714.75 ave 2724 max 2701 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 37856.2 ave 38434 max 37299 min -Histogram: 1 1 0 0 0 0 0 0 1 1 - -Total # of neighbors = 151425 -Ave neighs/atom = 37.8563 -Neighbor list builds = 12 -Dangerous builds = 0 diff --git a/examples/melt/log.melt.22Jun07.linux.1 b/examples/melt/log.melt.5Oct07.linux.1 similarity index 81% rename from examples/melt/log.melt.22Jun07.linux.1 rename to examples/melt/log.melt.5Oct07.linux.1 index 471112c63e..bf3336b812 100644 --- a/examples/melt/log.melt.22Jun07.linux.1 +++ b/examples/melt/log.melt.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d Lennard-Jones melt units lj @@ -28,7 +28,7 @@ dump id all atom 50 dump.melt thermo 50 run 250 -Memory usage per processor = 2.28877 Mbytes +Memory usage per processor = 2.19355 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 @@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 4.4047 on 1 procs for 250 steps with 4000 atoms +Loop time of 1.26858 on 1 procs for 250 steps with 4000 atoms -Pair time (%) = 3.68702 (83.7066) -Neigh time (%) = 0.345328 (7.83999) -Comm time (%) = 0.110895 (2.51765) -Outpt time (%) = 0.095988 (2.17922) -Other time (%) = 0.165464 (3.75653) +Pair time (%) = 1.07206 (84.5081) +Neigh time (%) = 0.116591 (9.19066) +Comm time (%) = 0.0210657 (1.66057) +Outpt time (%) = 0.027663 (2.18062) +Other time (%) = 0.0312083 (2.46009) Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/melt/log.melt.5Oct07.linux.4 b/examples/melt/log.melt.5Oct07.linux.4 new file mode 100644 index 0000000000..6b78d978de --- /dev/null +++ b/examples/melt/log.melt.5Oct07.linux.4 @@ -0,0 +1,57 @@ +LAMMPS (5 Oct 2007) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +dump id all atom 50 dump.melt + +thermo 50 +run 250 +Memory usage per processor = 1.41762 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 0.498672 on 4 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.273062 (54.7578) +Neigh time (%) = 0.0299135 (5.99863) +Comm time (%) = 0.153675 (30.8169) +Outpt time (%) = 0.0322009 (6.45733) +Other time (%) = 0.00982052 (1.96934) + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.22Jun07.liberty.4 b/examples/micelle/log.micelle.22Jun07.liberty.4 deleted file mode 100644 index 4aa65bc71d..0000000000 --- a/examples/micelle/log.micelle.22Jun07.liberty.4 +++ /dev/null @@ -1,200 +0,0 @@ -LAMMPS (22 June 2007) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds 0 1 1 - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 1.0 20.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 1.84779 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84947453 2.6311673 - 50 0.47417944 0.67716204 0.057387153 1.2081359 4.4581428 - 100 0.45 0.73037684 0.054821983 1.2346363 7.730955 - 150 0.67532546 0.72388376 0.043478036 1.4418431 9.580616 - 200 0.45 0.78466058 0.076912805 1.3110109 10.136457 - 250 0.66488946 0.69771453 0.081047682 1.4428206 12.303975 - 300 0.45 0.76794745 0.066716745 1.2841017 12.618422 - 350 0.67629601 0.62549506 0.072636862 1.3735826 14.282774 - 400 0.45 0.68493339 0.090717081 1.225088 14.904536 - 450 0.56732174 0.64322231 0.080690687 1.2905256 15.790896 - 500 0.45 0.64764573 0.078468194 1.1755514 15.970391 - 550 0.56476697 0.58160926 0.080519682 1.22619 16.573931 - 600 0.45 0.58331363 0.088243449 1.1209946 17.103627 - 650 0.5229482 0.54530348 0.09321673 1.1608147 17.545826 - 700 0.45 0.52374674 0.085166964 1.0583512 17.640835 - 750 0.51528063 0.48974532 0.086434828 1.0908167 17.952674 - 800 0.45 0.50467091 0.090255509 1.0443639 18.600542 - 850 0.4950534 0.48512921 0.091950432 1.0715142 18.88713 - 900 0.45 0.48352312 0.097223467 1.0301841 19.049897 - 950 0.49451225 0.46619517 0.094098428 1.0541877 19.588988 - 1000 0.45 0.46260893 0.10106179 1.0131082 19.538971 -Loop time of 0.292184 on 4 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.0816203 (27.9345) -Bond time (%) = 0.00599533 (2.0519) -Neigh time (%) = 0.015554 (5.32335) -Comm time (%) = 0.14458 (49.4825) -Outpt time (%) = 0.00397557 (1.36064) -Other time (%) = 0.040459 (13.8471) - -Nlocal: 300 ave 302 max 294 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 101.75 ave 105 max 100 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Neighs: 794 ave 811 max 774 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 3176 -Ave neighs/atom = 2.64667 -Ave special neighs/atom = 0.5 -Neighbor list builds = 93 -Dangerous builds = 0 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 1.85934 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.6864322 0.10106179 -1.1359329 12.63785 - 1000 0.44914716 -1.9350719 0.071373764 -1.4151124 7.1568301 - 2000 0.45 -2.017979 0.070742172 -1.4977993 4.8375385 - 3000 0.46278827 -2.0089553 0.058330549 -1.488415 4.820275 - 4000 0.46714531 -2.0210549 0.057888529 -1.496605 4.2962188 - 5000 0.44804799 -2.0254175 0.06916971 -1.5087599 4.4157997 - 6000 0.45761629 -2.0368567 0.076990577 -1.5028219 4.6540238 - 7000 0.44640723 -2.0461339 0.064790763 -1.5354939 4.4179413 - 8000 0.45177284 -2.0324404 0.047705359 -1.5335269 4.54304 - 9000 0.43975305 -2.06401 0.069375126 -1.5554315 3.2833286 - 10000 0.45308355 -2.0423211 0.056575039 -1.5332289 4.1729746 - 11000 0.44229664 -2.0436958 0.065042761 -1.5369092 4.3783133 - 12000 0.4688876 -2.0591494 0.058270214 -1.5325777 3.6811782 - 13000 0.45151162 -2.0633938 0.053917641 -1.5585289 3.1767412 - 14000 0.44571931 -2.0503046 0.0570333 -1.5481092 3.5096724 - 15000 0.45 -2.0837399 0.060991769 -1.5733106 3.1370759 - 16000 0.45307444 -2.0804646 0.0670541 -1.5609024 3.2516824 - 17000 0.45880865 -2.072733 0.061534139 -1.5529637 3.3828133 - 18000 0.45650845 -2.0811023 0.057626785 -1.5675377 2.8631577 - 19000 0.45645839 -2.1137579 0.058378793 -1.5994913 2.6678277 - 20000 0.44760402 -2.109567 0.06512585 -1.5973966 2.3558292 - 21000 0.43651289 -2.0863769 0.057529291 -1.5928803 3.0018852 - 22000 0.43440649 -2.0950161 0.063482231 -1.5976704 2.3233803 - 23000 0.44572794 -2.0887627 0.061323772 -1.5822681 2.9579923 - 24000 0.44306777 -2.0843912 0.050176466 -1.5917008 2.8496622 - 25000 0.45 -2.1051658 0.061328265 -1.5944 2.1179388 - 26000 0.45552583 -2.119375 0.058663998 -1.6057546 2.2945202 - 27000 0.43912671 -2.1066914 0.051902852 -1.6162108 2.1491613 - 28000 0.45168054 -2.1078102 0.067816662 -1.5888776 2.4300025 - 29000 0.44173014 -2.0804191 0.05137384 -1.5878673 3.0500294 - 30000 0.44407338 -2.0998759 0.053922142 -1.6024355 2.7183453 - 31000 0.4431566 -2.1102821 0.061544598 -1.6061349 2.7379786 - 32000 0.45 -2.1163285 0.060739023 -1.606152 2.0727532 - 33000 0.46444105 -2.1050315 0.062866914 -1.5783041 1.9114822 - 34000 0.44581302 -2.0954209 0.063239112 -1.5869261 2.3525995 - 35000 0.45 -2.1261175 0.060452019 -1.616228 2.014967 - 36000 0.43470345 -2.1034119 0.063748152 -1.6055037 2.6086075 - 37000 0.44671396 -2.093898 0.057613863 -1.5901286 2.9715819 - 38000 0.45751276 -2.1085734 0.058845472 -1.592787 2.5044165 - 39000 0.44786323 -2.1130108 0.056041424 -1.609666 2.1432 - 40000 0.43937694 -2.1125665 0.04967594 -1.6240628 2.5594741 - 41000 0.45 -2.1083933 0.0547275 -1.6042283 2.4651511 - 42000 0.43287348 -2.1009617 0.054318981 -1.6143103 2.1496725 - 43000 0.44945469 -2.1285428 0.05863553 -1.6210144 2.2786034 - 44000 0.44737235 -2.0967009 0.058373014 -1.5915148 2.7502707 - 45000 0.45401167 -2.110646 0.059341015 -1.5978608 1.9203458 - 46000 0.43451455 -2.1077912 0.060728016 -1.6130918 2.3294588 - 47000 0.44822719 -2.1295807 0.061997031 -1.6199168 2.1463667 - 48000 0.43300738 -2.1029353 0.064025843 -1.6064433 2.1373309 - 49000 0.44657342 -2.1237489 0.060905756 -1.616828 2.0319341 - 50000 0.4677882 -2.1242266 0.059790209 -1.597233 2.5375996 - 51000 0.45536082 -2.0986081 0.052858152 -1.5909583 2.562239 - 52000 0.45919514 -2.1064277 0.057955 -1.5898515 2.3499751 - 53000 0.46449938 -2.1195508 0.060178993 -1.595453 2.5406265 - 54000 0.43682602 -2.1035311 0.069334917 -1.5979162 2.6919587 - 55000 0.45 -2.0965463 0.055320603 -1.5917882 2.5110927 - 56000 0.44913495 -2.1210973 0.058848556 -1.6136752 1.8246708 - 57000 0.44307699 -2.1361861 0.066761708 -1.6269012 2.4928119 - 58000 0.45181349 -2.1311357 0.05656415 -1.6233228 2.1515038 - 59000 0.45 -2.1345398 0.060573082 -1.6245292 1.715299 - 60000 0.45068289 -2.1230762 0.055943523 -1.6170131 2.1657885 -Loop time of 22.1561 on 4 procs for 60000 steps with 1200 atoms - -Pair time (%) = 7.33887 (33.1235) -Bond time (%) = 0.358887 (1.61981) -Neigh time (%) = 1.42228 (6.41939) -Comm time (%) = 10.1198 (45.675) -Outpt time (%) = 0.320405 (1.44613) -Other time (%) = 2.59584 (11.7162) - -Nlocal: 300 ave 308 max 291 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 207 ave 218 max 195 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 2467.25 ave 2570 max 2397 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 9869 -Ave neighs/atom = 8.22417 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4885 -Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.22Jun07.linux.1 b/examples/micelle/log.micelle.22Jun07.linux.1 deleted file mode 100644 index 1ea310bc6e..0000000000 --- a/examples/micelle/log.micelle.22Jun07.linux.1 +++ /dev/null @@ -1,200 +0,0 @@ -LAMMPS (22 June 2007) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds 0 1 1 - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 1.0 20.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 1.7704 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84947453 2.6311673 - 50 0.47417944 0.67716204 0.057387153 1.2081359 4.4581428 - 100 0.45 0.73037684 0.054821983 1.2346363 7.730955 - 150 0.67532546 0.72388376 0.043478036 1.4418431 9.580616 - 200 0.45 0.78466058 0.076912805 1.3110109 10.136457 - 250 0.66488946 0.69771453 0.081047682 1.4428206 12.303975 - 300 0.45 0.76794745 0.066716745 1.2841017 12.618422 - 350 0.67629601 0.62549506 0.072636862 1.3735826 14.282774 - 400 0.45 0.68493339 0.090717081 1.225088 14.904536 - 450 0.56732174 0.64322231 0.080690687 1.2905256 15.790896 - 500 0.45 0.64764573 0.078468194 1.1755514 15.970391 - 550 0.56476697 0.58160926 0.080519682 1.22619 16.573931 - 600 0.45 0.58331363 0.088243449 1.1209946 17.103627 - 650 0.5229482 0.54530348 0.09321673 1.1608147 17.545826 - 700 0.45 0.52374674 0.085166964 1.0583512 17.640835 - 750 0.51528063 0.48974532 0.086434828 1.0908167 17.952674 - 800 0.45 0.50467091 0.090255509 1.0443639 18.600542 - 850 0.4950534 0.48512921 0.091950432 1.0715142 18.88713 - 900 0.45 0.48352312 0.097223467 1.0301841 19.049897 - 950 0.49451225 0.46619517 0.094098428 1.0541877 19.588988 - 1000 0.45 0.46260893 0.10106179 1.0131082 19.538971 -Loop time of 0.846992 on 1 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.503286 (59.4204) -Bond time (%) = 0.041896 (4.94645) -Neigh time (%) = 0.107992 (12.7501) -Comm time (%) = 0.026696 (3.15186) -Outpt time (%) = 0.00491 (0.579699) -Other time (%) = 0.162212 (19.1515) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 193 ave 193 max 193 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3176 ave 3176 max 3176 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3176 -Ave neighs/atom = 2.64667 -Ave special neighs/atom = 0.5 -Neighbor list builds = 93 -Dangerous builds = 0 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 1.85432 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.6864322 0.10106179 -1.1359329 12.63785 - 1000 0.44914708 -1.9350711 0.071372351 -1.4151131 7.156807 - 2000 0.45270543 -2.0004904 0.066419058 -1.4819318 5.5702827 - 3000 0.46916283 -2.0213933 0.065872359 -1.4869445 5.0060597 - 4000 0.43945376 -2.0166598 0.067641209 -1.5101142 4.6396644 - 5000 0.45495437 -2.0447226 0.066285498 -1.5240515 3.9305266 - 6000 0.44963328 -2.056045 0.068450242 -1.5385235 3.8603798 - 7000 0.44856129 -2.0414287 0.058586674 -1.5348414 3.9952578 - 8000 0.43667749 -2.0567464 0.065334814 -1.5552799 4.2727683 - 9000 0.45682384 -2.0679034 0.060201786 -1.5514488 3.9267838 - 10000 0.45 -2.0518982 0.055746513 -1.5467142 4.0952215 - 11000 0.45708142 -2.0867219 0.069796539 -1.5604153 2.9408563 - 12000 0.45241478 -2.0660119 0.05984197 -1.5543207 3.1690286 - 13000 0.44107393 -2.0641661 0.05983938 -1.5638041 3.505816 - 14000 0.44110861 -2.097022 0.051901352 -1.6045634 3.1530067 - 15000 0.46350177 -2.0714176 0.060468155 -1.548027 3.1473645 - 16000 0.44655044 -2.1091366 0.063286789 -1.5998576 3.01513 - 17000 0.4669612 -2.0818303 0.06033586 -1.5551169 3.5882255 - 18000 0.46094826 -2.1157008 0.066505672 -1.5888231 2.3269852 - 19000 0.44560596 -2.0990576 0.065162589 -1.5888461 2.8984257 - 20000 0.44208903 -2.0909757 0.059515289 -1.589924 2.8119311 - 21000 0.45155589 -2.0997977 0.059798723 -1.5890075 2.8373688 - 22000 0.4454493 -2.1064356 0.057219664 -1.6043234 2.5646073 - 23000 0.44607005 -2.0965713 0.061416631 -1.5896422 2.4608998 - 24000 0.46538564 -2.1045166 0.05774363 -1.5819691 2.3150363 - 25000 0.45936625 -2.1067378 0.056323997 -1.5916218 2.048119 - 26000 0.44475849 -2.1039936 0.062084383 -1.5977067 2.6218634 - 27000 0.44698457 -2.0984145 0.055709014 -1.5962797 2.9317131 - 28000 0.43517932 -2.0913271 0.064117709 -1.5925741 2.8086074 - 29000 0.45647804 -2.1041742 0.062494065 -1.5857727 3.1137153 - 30000 0.46315669 -2.0956986 0.062535694 -1.5705852 2.7393652 - 31000 0.45 -2.1057734 0.06440468 -1.5919312 2.6231226 - 32000 0.45070852 -2.1035845 0.058447795 -1.5949916 2.4537766 - 33000 0.45666657 -2.1082739 0.062668872 -1.5895093 2.3000181 - 34000 0.45 -2.1016598 0.058047346 -1.594175 2.7045891 - 35000 0.45761633 -2.1166321 0.05661317 -1.6029746 2.4867114 - 36000 0.4472238 -2.1032503 0.058087856 -1.5984977 2.5708579 - 37000 0.45 -2.0862798 0.060216086 -1.5766262 3.0682877 - 38000 0.46457862 -2.111786 0.050899355 -1.5968888 2.3837735 - 39000 0.4461965 -2.0958328 0.065822692 -1.5843713 2.9356665 - 40000 0.44099466 -2.1082333 0.052068542 -1.6157214 2.7461117 - 41000 0.44708215 -2.1138114 0.061595428 -1.6056927 2.7512054 - 42000 0.45300055 -2.1160106 0.060484049 -1.6030923 2.1170549 - 43000 0.44584477 -2.1016681 0.065545873 -1.5908347 2.7168769 - 44000 0.44874855 -2.0962255 0.060190909 -1.587847 2.4701379 - 45000 0.43208001 -2.0985058 0.059429899 -1.607536 3.4135814 - 46000 0.43328324 -2.068705 0.062466255 -1.5734971 3.1729387 - 47000 0.46070055 -2.1056376 0.054706613 -1.5908063 2.4710329 - 48000 0.44818286 -2.1037138 0.060858877 -1.5952323 2.2822087 - 49000 0.43421688 -2.0920093 0.05524275 -1.6030924 2.9802749 - 50000 0.44919305 -2.118617 0.054774617 -1.6152108 2.1728215 - 51000 0.44744615 -2.1090016 0.059814306 -1.6023004 2.3189772 - 52000 0.45486735 -2.1082261 0.055067991 -1.5988594 2.2933516 - 53000 0.46483852 -2.1205596 0.059875293 -1.5964269 2.4109235 - 54000 0.43582273 -2.0939722 0.056892621 -1.6018017 2.9757336 - 55000 0.45654728 -2.1024753 0.062836674 -1.583662 2.3343503 - 56000 0.45942073 -2.0961849 0.053090528 -1.584248 2.8313158 - 57000 0.44650252 -2.092082 0.052991549 -1.5931461 3.0447824 - 58000 0.46418464 -2.1277093 0.060472378 -1.6036325 1.7271421 - 59000 0.45 -2.1304819 0.057808836 -1.6232356 1.6864115 - 60000 0.45599586 -2.1338576 0.053131762 -1.6253 2.201508 -Loop time of 81.32 on 1 procs for 60000 steps with 1200 atoms - -Pair time (%) = 56.0068 (68.8721) -Bond time (%) = 2.55027 (3.1361) -Neigh time (%) = 9.86523 (12.1314) -Comm time (%) = 2.19366 (2.69756) -Outpt time (%) = 0.727356 (0.894437) -Other time (%) = 9.97665 (12.2684) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 396 ave 396 max 396 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9650 ave 9650 max 9650 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9650 -Ave neighs/atom = 8.04167 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4890 -Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.5Oct07.linux.1 b/examples/micelle/log.micelle.5Oct07.linux.1 new file mode 100644 index 0000000000..888071b6df --- /dev/null +++ b/examples/micelle/log.micelle.5Oct07.linux.1 @@ -0,0 +1,200 @@ +LAMMPS (5 Oct 2007) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 1.0 20.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 1.65429 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018 + 50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428 + 100 0.45 0.73037684 0.054821983 1.2346363 2.3192865 + 150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848 + 200 0.45 0.78466058 0.076912805 1.3110109 3.0409372 + 250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924 + 300 0.45 0.76794745 0.066716745 1.2841017 3.7855266 + 350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322 + 400 0.45 0.68493339 0.090717081 1.225088 4.4713609 + 450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687 + 500 0.45 0.64764573 0.078468194 1.1755514 4.7911172 + 550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793 + 600 0.45 0.58331363 0.088243449 1.1209946 5.131088 + 650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478 + 700 0.45 0.52374674 0.085166964 1.0583512 5.2922505 + 750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022 + 800 0.45 0.50467091 0.090255509 1.0443639 5.5801625 + 850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389 + 900 0.45 0.48352312 0.097223467 1.0301841 5.7149691 + 950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965 + 1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912 +Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.20294 (67.7435) +Bond time (%) = 0.020797 (6.94224) +Neigh time (%) = 0.0272005 (9.07977) +Comm time (%) = 0.00607586 (2.02818) +Outpt time (%) = 0.000560284 (0.187028) +Other time (%) = 0.0419979 (14.0193) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 193 ave 193 max 193 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3176 ave 3176 max 3176 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3176 +Ave neighs/atom = 2.64667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 93 +Dangerous builds = 0 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 1.73821 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 + 1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317 + 2000 0.46990408 -1.9863161 0.065077829 -1.4519216 1.6695179 + 3000 0.45096845 -2.0130162 0.061423646 -1.5011878 1.5489907 + 4000 0.4496134 -1.9991224 0.056693551 -1.4933774 1.5523766 + 5000 0.45935435 -2.0241729 0.065531769 -1.499861 1.3256492 + 6000 0.45626587 -2.0230661 0.060868899 -1.5065016 1.4541788 + 7000 0.46322362 -2.0578954 0.058349198 -1.5369017 1.2398016 + 8000 0.45253301 -2.0527631 0.069121572 -1.5316742 1.1230521 + 9000 0.45 -2.0616322 0.059639854 -1.5525549 1.0931151 + 10000 0.45473743 -2.0680168 0.062865722 -1.5509821 1.0393117 + 11000 0.46282597 -2.0645336 0.061660553 -1.5406256 1.0473486 + 12000 0.45729042 -2.0903864 0.053745705 -1.5799219 0.99522961 + 13000 0.45 -2.0993317 0.063786977 -1.5861073 0.81046383 + 14000 0.44464915 -2.0836131 0.061515258 -1.5780045 0.91036442 + 15000 0.45077322 -2.1026035 0.064321304 -1.5880724 0.72445371 + 16000 0.43806107 -2.0796558 0.056496971 -1.5856453 0.81980005 + 17000 0.44674015 -2.0942208 0.060106495 -1.5879326 0.88506041 + 18000 0.4517901 -2.0923656 0.051892418 -1.5892478 0.88650049 + 19000 0.45452903 -2.1066926 0.064413446 -1.5883183 0.70616051 + 20000 0.46590873 -2.1035695 0.049979109 -1.588264 0.68424889 + 21000 0.46952716 -2.1025765 0.05919241 -1.5744438 0.70616051 + 22000 0.4439583 -2.1004401 0.064237519 -1.5927993 0.70386205 + 23000 0.43508823 -2.0895563 0.067366868 -1.5876451 0.78908122 + 24000 0.43586625 -2.0944908 0.061850537 -1.5973188 0.75354904 + 25000 0.46055804 -2.0980569 0.057842949 -1.5802316 0.78832968 + 26000 0.44612123 -2.0803277 0.057849021 -1.5769151 0.88337838 + 27000 0.44546513 -2.0816879 0.060389445 -1.5763901 0.85808583 + 28000 0.43991361 -2.1030181 0.059409891 -1.6042445 0.71982555 + 29000 0.44356162 -2.1096901 0.052709226 -1.6139737 0.64555675 + 30000 0.43167655 -2.0778243 0.063810749 -1.5828766 0.94008105 + 31000 0.46020547 -2.0996246 0.055929654 -1.5840647 0.78413535 + 32000 0.44053792 -2.1146449 0.066783802 -1.6078738 0.80809122 + 33000 0.46051154 -2.1125835 0.054178744 -1.5984689 0.63733653 + 34000 0.4385451 -2.09542 0.058510448 -1.5989126 0.65064895 + 35000 0.44884027 -2.1147487 0.062438249 -1.6040312 0.74279786 + 36000 0.45524152 -2.1236253 0.056937704 -1.6120151 0.57159807 + 37000 0.45 -2.1085043 0.055110778 -1.603956 0.75114055 + 38000 0.43889198 -2.1102778 0.062986806 -1.6089476 0.63880845 + 39000 0.46777901 -2.1265214 0.053125894 -1.6062012 0.63053536 + 40000 0.45690015 -2.1199761 0.054748517 -1.6088985 0.68532972 + 41000 0.45311829 -2.0896266 0.051934484 -1.5851402 0.96365527 + 42000 0.45921622 -2.1034581 0.060948692 -1.5838672 0.73506328 + 43000 0.45 -2.1082479 0.056762774 -1.6020476 0.72674441 + 44000 0.4336231 -2.0956954 0.058341601 -1.6042727 0.74559009 + 45000 0.44994151 -2.1060939 0.057939004 -1.5987759 0.80070112 + 46000 0.44025695 -2.1197274 0.053721478 -1.6262993 0.6154191 + 47000 0.43248313 -2.1228046 0.062087253 -1.6287748 0.63193935 + 48000 0.44731445 -2.1105501 0.057531307 -1.6062635 0.67718731 + 49000 0.43994092 -2.1055833 0.05429976 -1.6118925 0.77492942 + 50000 0.44810318 -2.1233595 0.060967052 -1.6148494 0.59090715 + 51000 0.44881752 -2.102071 0.054986409 -1.5988281 0.59834463 + 52000 0.45426625 -2.1169037 0.058260039 -1.6049453 0.68188266 + 53000 0.45073048 -2.1230063 0.056513588 -1.6163256 0.62426353 + 54000 0.44959432 -2.1222829 0.063811706 -1.6094389 0.54386719 + 55000 0.45132261 -2.1279628 0.064303102 -1.6129012 0.64603693 + 56000 0.43984398 -2.1089368 0.073286695 -1.596356 0.68889946 + 57000 0.44087794 -2.1314477 0.062602042 -1.6285188 0.58345594 + 58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877 + 59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113 + 60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466 +Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms + +Pair time (%) = 17.8533 (70.1228) +Bond time (%) = 1.24497 (4.88989) +Neigh time (%) = 3.0618 (12.0259) +Comm time (%) = 0.531314 (2.08685) +Outpt time (%) = 0.200944 (0.789252) +Other time (%) = 2.56771 (10.0852) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 402 ave 402 max 402 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9819 ave 9819 max 9819 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9819 +Ave neighs/atom = 8.1825 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4883 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.5Oct07.linux.4 b/examples/micelle/log.micelle.5Oct07.linux.4 new file mode 100644 index 0000000000..9f0428a1cc --- /dev/null +++ b/examples/micelle/log.micelle.5Oct07.linux.4 @@ -0,0 +1,200 @@ +LAMMPS (5 Oct 2007) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 1.0 20.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 1.73333 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018 + 50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428 + 100 0.45 0.73037684 0.054821983 1.2346363 2.3192865 + 150 0.67532546 0.72388376 0.043478036 1.4418431 2.8741848 + 200 0.45 0.78466058 0.076912805 1.3110109 3.0409372 + 250 0.66488946 0.69771453 0.081047682 1.4428206 3.6911924 + 300 0.45 0.76794745 0.066716745 1.2841017 3.7855266 + 350 0.67629601 0.62549506 0.072636862 1.3735826 4.2848322 + 400 0.45 0.68493339 0.090717081 1.225088 4.4713609 + 450 0.56732174 0.64322231 0.080690687 1.2905256 4.7372687 + 500 0.45 0.64764573 0.078468194 1.1755514 4.7911172 + 550 0.56476697 0.58160926 0.080519682 1.22619 4.9721793 + 600 0.45 0.58331363 0.088243449 1.1209946 5.131088 + 650 0.5229482 0.54530348 0.09321673 1.1608147 5.2637478 + 700 0.45 0.52374674 0.085166964 1.0583512 5.2922505 + 750 0.51528063 0.48974532 0.086434828 1.0908167 5.3858022 + 800 0.45 0.50467091 0.090255509 1.0443639 5.5801625 + 850 0.4950534 0.48512921 0.091950432 1.0715142 5.6661389 + 900 0.45 0.48352312 0.097223467 1.0301841 5.7149691 + 950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965 + 1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912 +Loop time of 0.460497 on 4 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.0569301 (12.3627) +Bond time (%) = 0.00555593 (1.20651) +Neigh time (%) = 0.00780004 (1.69383) +Comm time (%) = 0.317558 (68.9598) +Outpt time (%) = 0.0093832 (2.03762) +Other time (%) = 0.0632702 (13.7395) + +Nlocal: 300 ave 302 max 294 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 101.75 ave 105 max 100 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 794 ave 811 max 774 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 3176 +Ave neighs/atom = 2.64667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 93 +Dangerous builds = 0 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 1.74489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 + 1000 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799 + 2000 0.46330233 -2.0109066 0.060062476 -1.4881209 1.5324898 + 3000 0.45558043 -2.0007635 0.059797299 -1.4859552 1.5702601 + 4000 0.45220563 -2.0072356 0.056527027 -1.4990682 1.638398 + 5000 0.44785006 -2.0311932 0.060134137 -1.5237688 1.230184 + 6000 0.45771088 -2.0463288 0.069315928 -1.5198741 1.2460547 + 7000 0.46138508 -2.0487713 0.057977884 -1.529985 1.2468528 + 8000 0.44559611 -2.0638065 0.062625272 -1.5561421 1.20002 + 9000 0.45 -2.061874 0.056615058 -1.5558214 1.1272832 + 10000 0.45166111 -2.0830577 0.057737309 -1.5742238 0.97887077 + 11000 0.44698685 -2.069784 0.055068221 -1.5682876 1.0177951 + 12000 0.46301669 -2.0580068 0.055605722 -1.5399631 1.1559766 + 13000 0.44484462 -2.0819608 0.061742828 -1.5759295 0.93700282 + 14000 0.44041342 -2.0635971 0.057739522 -1.5659947 1.0577447 + 15000 0.44729718 -2.0913481 0.065605983 -1.579004 0.87294698 + 16000 0.44435529 -2.0663697 0.060050789 -1.5625191 1.0631116 + 17000 0.44386777 -2.0903336 0.059516752 -1.587504 0.81739013 + 18000 0.45689902 -2.0971983 0.054107571 -1.5867628 0.71897374 + 19000 0.4472909 -2.0884034 0.058274968 -1.5833967 0.95673839 + 20000 0.44814664 -2.0845781 0.048930184 -1.5880615 0.80827939 + 21000 0.44928982 -2.1002512 0.053169424 -1.5983536 0.87819514 + 22000 0.44789387 -2.0897931 0.052822646 -1.5896365 0.98715706 + 23000 0.4433766 -2.0885794 0.066555201 -1.5792019 0.89898598 + 24000 0.44312667 -2.0861432 0.063151224 -1.5804193 0.95502225 + 25000 0.44098155 -2.0862551 0.059710845 -1.5861139 0.91917278 + 26000 0.45495856 -2.1061747 0.062767897 -1.5890169 0.77211421 + 27000 0.4594986 -2.0958799 0.055287838 -1.5816679 0.71488348 + 28000 0.4575183 -2.1105669 0.057934393 -1.5956861 0.73787599 + 29000 0.45421662 -2.0756975 0.057553024 -1.5644956 0.74039524 + 30000 0.4585136 -2.1105471 0.065985026 -1.5866216 0.73259472 + 31000 0.44753589 -2.0917336 0.063360868 -1.5813962 0.84906857 + 32000 0.44032392 -2.0946933 0.062048876 -1.5928709 0.85477256 + 33000 0.46201854 -2.1053574 0.05975115 -1.5841652 0.83818932 + 34000 0.44113983 -2.0919028 0.057435684 -1.5938787 0.85594396 + 35000 0.44618448 -2.1018231 0.067168229 -1.5890281 0.83395278 + 36000 0.44369159 -2.1069618 0.062019195 -1.6018056 0.78846571 + 37000 0.45 -2.1114624 0.058110601 -1.6039143 0.7636489 + 38000 0.4467252 -2.1236195 0.05737899 -1.6200737 0.66412548 + 39000 0.45340978 -2.0949326 0.064106121 -1.5779835 0.78205295 + 40000 0.45764316 -2.1083827 0.067605249 -1.5837063 0.52832333 + 41000 0.44990529 -2.1093636 0.060159079 -1.5998616 0.73739844 + 42000 0.43206581 -2.11498 0.0601205 -1.6233338 0.62095123 + 43000 0.45994792 -2.1258732 0.066327507 -1.6001727 0.65184873 + 44000 0.44630971 -2.1233109 0.060169292 -1.6173898 0.40001409 + 45000 0.46411804 -2.0884843 0.059218361 -1.5657281 0.79695879 + 46000 0.43537118 -2.0998107 0.059065989 -1.6059177 0.81031265 + 47000 0.43358801 -2.0923508 0.063011733 -1.5962931 0.80685805 + 48000 0.43269029 -2.1137973 0.064359382 -1.6172885 0.58880044 + 49000 0.45152462 -2.1061598 0.051956693 -1.6032429 0.60144086 + 50000 0.44478646 -2.1149128 0.061234138 -1.6094482 0.6469632 + 51000 0.45019705 -2.1220268 0.060861152 -1.6115313 0.64270507 + 52000 0.43441062 -2.1002627 0.061381281 -1.6050138 0.59292368 + 53000 0.45987875 -2.1235389 0.061089767 -1.6031452 0.63069651 + 54000 0.46481074 -2.1279595 0.064073893 -1.5996559 0.51751117 + 55000 0.44094766 -2.1099173 0.060438881 -1.609082 0.74322185 + 56000 0.46544759 -2.1154714 0.05368944 -1.5969162 0.69683289 + 57000 0.44210658 -2.1087889 0.061886033 -1.6053489 0.74955564 + 58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981 + 59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021 + 60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695 +Loop time of 29.1069 on 4 procs for 60000 steps with 1200 atoms + +Pair time (%) = 4.885 (16.783) +Bond time (%) = 0.333251 (1.14492) +Neigh time (%) = 0.788879 (2.71028) +Comm time (%) = 18.8174 (64.6494) +Outpt time (%) = 0.228079 (0.783592) +Other time (%) = 4.05426 (13.9288) + +Nlocal: 300 ave 308 max 294 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 221.75 ave 228 max 206 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 2402.25 ave 2457 max 2258 min +Histogram: 1 0 0 0 0 0 0 0 0 3 + +Total # of neighbors = 9609 +Ave neighs/atom = 8.0075 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4871 +Dangerous builds = 0 diff --git a/examples/min/log.min.22Jun07.liberty.4 b/examples/min/log.min.22Jun07.liberty.4 deleted file mode 100644 index f3e3dca40d..0000000000 --- a/examples/min/log.min.22Jun07.liberty.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (22 June 2007) -# 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 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 - -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 - -thermo 100 - -run 1000 -Memory usage per processor = 1.44958 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.6248859 0 2.3657391 10.863748 - 100 3.3056095 -0.90010417 0 2.3993073 34.161569 - 200 3.3179673 -0.91237776 0 2.3993683 33.885931 - 300 3.2898718 -0.88383768 0 2.3998656 34.100539 - 400 3.3040789 -0.8979868 0 2.3998969 33.870872 - 500 3.3858715 -0.98323293 0 2.39629 33.00502 - 600 3.3016075 -0.89577331 0 2.3996436 34.094211 - 700 3.3530103 -0.94642636 0 2.4002971 33.706321 - 800 3.2765339 -0.87171428 0 2.3986761 34.272397 - 900 3.4084164 -1.0031926 0 2.398833 32.606983 - 1000 3.3077995 -0.90272314 0 2.3988743 33.989676 -Loop time of 0.362762 on 4 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.0987712 (27.2276) -Neigh time (%) = 0.0306859 (8.45897) -Comm time (%) = 0.164804 (45.4305) -Outpt time (%) = 0.0234722 (6.47043) -Other time (%) = 0.0450281 (12.4126) - -Nlocal: 200 ave 202 max 198 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 170.75 ave 175 max 167 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 1943 ave 1984 max 1900 min -Histogram: 1 0 0 0 1 1 0 0 0 1 - -Total # of neighbors = 7772 -Ave neighs/atom = 9.715 -Neighbor list builds = 204 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 5 -thermo 5 -minimize 0.001 100 1000 -Memory usage per processor = 1.90765 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.3077995 -0.90272314 0 2.3988743 33.989676 - 1005 3.3077995 -2.4349846 0 0.86661284 12.143512 - 1010 3.3077995 -2.7077137 0 0.59388372 7.3653436 - 1015 3.3077995 -2.8095165 0 0.49208093 5.52331 - 1020 3.3077995 -2.8698628 0 0.43173457 4.5567353 - 1025 3.3077995 -2.9017222 0 0.3998752 4.1175547 - 1030 3.3077995 -2.9229662 0 0.37863118 3.8267031 - 1034 3.3077995 -2.9342146 0 0.36738284 3.7139314 -Loop time of 0.072973 on 4 procs for 34 steps with 800 atoms - -Minimization stats: - E initial, next-to-last, final = -0.902723 -2.93279 -2.93421 - Gradient 2-norm init/final= 1904.03 19.9961 - Gradient inf-norm init/final= 304.285 6.47018 - Iterations = 34 - Force evaluations = 140 - -Pair time (%) = 0.0167579 (22.9645) -Neigh time (%) = 0.00157726 (2.16143) -Comm time (%) = 0.0223088 (30.5713) -Outpt time (%) = 0.0142592 (19.5404) -Other time (%) = 0.0180699 (24.7624) - -Nlocal: 200 ave 202 max 198 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 171 ave 172 max 170 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 1828.5 ave 1839 max 1816 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 7314 -Ave neighs/atom = 9.1425 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/min/log.min.22Jun07.linux.1 b/examples/min/log.min.22Jun07.linux.1 deleted file mode 100644 index f044fb716c..0000000000 --- a/examples/min/log.min.22Jun07.linux.1 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (22 June 2007) -# 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) - 1 by 1 by 1 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 - -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 - -thermo 100 - -run 1000 -Memory usage per processor = 1.47247 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.6248859 0 2.3657391 10.863748 - 100 3.3056095 -0.90010417 0 2.3993073 34.161569 - 200 3.3179673 -0.91237776 0 2.3993683 33.885931 - 300 3.2898718 -0.88383768 0 2.3998656 34.100539 - 400 3.3040789 -0.8979868 0 2.3998969 33.870872 - 500 3.3858715 -0.98323293 0 2.39629 33.00502 - 600 3.3016074 -0.89577327 0 2.3996436 34.094211 - 700 3.3530108 -0.94642681 0 2.4002971 33.706316 - 800 3.2765414 -0.87172188 0 2.398676 34.272332 - 900 3.4086632 -1.003472 0 2.3988 32.603903 - 1000 3.3011881 -0.89596181 0 2.3990365 34.054429 -Loop time of 1.1982 on 1 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.771744 (64.4089) -Neigh time (%) = 0.216457 (18.0653) -Comm time (%) = 0.034888 (2.91171) -Outpt time (%) = 0.051374 (4.28762) -Other time (%) = 0.123732 (10.3265) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 314 ave 314 max 314 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7777 ave 7777 max 7777 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7777 -Ave neighs/atom = 9.72125 -Neighbor list builds = 204 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 5 -thermo 5 -minimize 0.001 100 1000 -Memory usage per processor = 1.96838 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.3011881 -0.89596181 0 2.3990365 34.054429 - 1005 3.3011881 -2.4401696 0 0.85482874 12.041862 - 1010 3.3011881 -2.7166328 0 0.5783655 7.1580172 - 1015 3.3011881 -2.8220746 0 0.47292374 5.2831538 - 1020 3.3011881 -2.8767531 0 0.41824521 4.4303385 - 1025 3.3011881 -2.9059245 0 0.3890739 4.0379055 - 1030 3.3011881 -2.9263769 0 0.36862144 3.7665159 - 1033 3.3011881 -2.9347626 0 0.3602357 3.6756741 -Loop time of 0.181051 on 1 procs for 33 steps with 800 atoms - -Minimization stats: - E initial, next-to-last, final = -0.895962 -2.93317 -2.93476 - Gradient 2-norm init/final= 1920.78 20.9248 - Gradient inf-norm init/final= 304.283 7.73109 - Iterations = 33 - Force evaluations = 134 - -Pair time (%) = 0.1206 (66.6111) -Neigh time (%) = 0.01161 (6.41256) -Comm time (%) = 0.003518 (1.9431) -Outpt time (%) = 0.025866 (14.2866) -Other time (%) = 0.019457 (10.7467) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 317 ave 317 max 317 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7334 ave 7334 max 7334 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7334 -Ave neighs/atom = 9.1675 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/min/log.min.5Oct07.linux.1 b/examples/min/log.min.5Oct07.linux.1 new file mode 100644 index 0000000000..ed9db198a7 --- /dev/null +++ b/examples/min/log.min.5Oct07.linux.1 @@ -0,0 +1,108 @@ +LAMMPS (5 Oct 2007) +# 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) + 1 by 1 by 1 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 + +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 + +thermo 100 + +run 1000 +Memory usage per processor = 1.36091 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.6248859 0 2.3657391 5.0164128 + 100 3.3187244 -0.91317552 0 2.3993263 15.67743 + 200 3.3622965 -0.95733145 0 2.3986608 15.394538 + 300 3.3080536 -0.90276902 0 2.3990819 15.630094 + 400 3.3372243 -0.93276044 0 2.3982066 15.528389 + 500 3.3865341 -0.98224076 0 2.3979436 15.359952 + 600 3.2764258 -0.87262152 0 2.397661 15.878461 + 700 3.3464637 -0.94053621 0 2.3996529 15.464538 + 800 3.2357882 -0.82873122 0 2.4009899 16.062658 + 900 3.3313778 -0.92553383 0 2.3995976 15.642449 + 1000 3.2991999 -0.8948518 0 2.3981621 15.795094 +Loop time of 0.351552 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.235668 (67.0364) +Neigh time (%) = 0.0651896 (18.5434) +Comm time (%) = 0.00832987 (2.36946) +Outpt time (%) = 0.0113287 (3.22248) +Other time (%) = 0.0310361 (8.82832) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 321 ave 321 max 321 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7785 ave 7785 max 7785 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7785 +Ave neighs/atom = 9.73125 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 5 +thermo 5 +minimize 0.001 100 1000 +Memory usage per processor = 1.85682 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2991999 -0.8948518 0 2.3981621 15.795094 + 1005 3.2991999 -2.4576006 0 0.83541324 5.3984209 + 1010 3.2991999 -2.7044779 0 0.58853603 3.4329233 + 1015 3.2991999 -2.7930937 0 0.4999202 2.73175 + 1020 3.2991999 -2.8492488 0 0.44376514 2.2912403 + 1025 3.2991999 -2.8866493 0 0.40636464 2.0389785 + 1030 3.2991999 -2.9151524 0 0.37786146 1.85126 + 1035 3.2991999 -2.9342692 0 0.35874468 1.7465621 + 1039 3.2991999 -2.9455865 0 0.34742741 1.6759239 +Loop time of 0.065309 on 1 procs for 39 steps with 800 atoms + +Minimization stats: + E initial, next-to-last, final = -0.894852 -2.94392 -2.94559 + Gradient 2-norm init/final= 1841.9 22.7232 + Gradient inf-norm init/final= 264.563 6.74037 + Iterations = 39 + Force evaluations = 159 + +Pair time (%) = 0.0471394 (72.179) +Neigh time (%) = 0.00358057 (5.4825) +Comm time (%) = 0.000929832 (1.42374) +Outpt time (%) = 0.00789285 (12.0854) +Other time (%) = 0.00576639 (8.82939) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 324 ave 324 max 324 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7281 ave 7281 max 7281 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7281 +Ave neighs/atom = 9.10125 +Neighbor list builds = 11 +Dangerous builds = 0 diff --git a/examples/min/log.min.5Oct07.linux.4 b/examples/min/log.min.5Oct07.linux.4 new file mode 100644 index 0000000000..6f7fa8fa43 --- /dev/null +++ b/examples/min/log.min.5Oct07.linux.4 @@ -0,0 +1,108 @@ +LAMMPS (5 Oct 2007) +# 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 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 + +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 + +thermo 100 + +run 1000 +Memory usage per processor = 1.33634 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.6248859 0 2.3657391 5.0164128 + 100 3.3187244 -0.91317552 0 2.3993263 15.67743 + 200 3.3622965 -0.95733145 0 2.3986608 15.394538 + 300 3.3080536 -0.90276902 0 2.3990819 15.630094 + 400 3.3372243 -0.93276044 0 2.3982066 15.528389 + 500 3.3865341 -0.98224076 0 2.3979436 15.359952 + 600 3.2764258 -0.87262149 0 2.397661 15.878461 + 700 3.3464635 -0.94053604 0 2.3996529 15.464539 + 800 3.2357418 -0.82868569 0 2.4009891 16.062937 + 900 3.3306205 -0.92469348 0 2.3996821 15.647515 + 1000 3.3072883 -0.90277016 0 2.398317 15.73487 +Loop time of 0.528082 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0636179 (12.047) +Neigh time (%) = 0.0185205 (3.50712) +Comm time (%) = 0.346179 (65.554) +Outpt time (%) = 0.0200128 (3.78971) +Other time (%) = 0.079752 (15.1022) + +Nlocal: 200 ave 203 max 195 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 171.75 ave 183 max 163 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 1947.5 ave 2035 max 1881 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 7790 +Ave neighs/atom = 9.7375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 5 +thermo 5 +minimize 0.001 100 1000 +Memory usage per processor = 1.79433 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.3072883 -0.90277016 0 2.398317 15.73487 + 1005 3.3072883 -2.4584757 0 0.84261145 5.3963204 + 1010 3.3072883 -2.7137644 0 0.58732273 3.3754134 + 1015 3.3072883 -2.7970495 0 0.50403764 2.7104125 + 1020 3.3072883 -2.8520047 0 0.4490825 2.2911702 + 1025 3.3072883 -2.8872265 0 0.41386062 2.0471665 + 1030 3.3072883 -2.9164826 0 0.38460452 1.8554645 + 1035 3.3072883 -2.9365465 0 0.36454064 1.7578606 + 1038 3.3072883 -2.9438826 0 0.35720459 1.711493 +Loop time of 0.1108 on 4 procs for 38 steps with 800 atoms + +Minimization stats: + E initial, next-to-last, final = -0.90277 -2.94232 -2.94388 + Gradient 2-norm init/final= 1856.29 22.1115 + Gradient inf-norm init/final= 282.389 7.156 + Iterations = 38 + Force evaluations = 148 + +Pair time (%) = 0.0117812 (10.6328) +Neigh time (%) = 0.000997961 (0.900684) +Comm time (%) = 0.0447497 (40.3877) +Outpt time (%) = 0.0136306 (12.3019) +Other time (%) = 0.0396408 (35.7768) + +Nlocal: 200 ave 203 max 197 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 172 ave 174 max 170 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1819.75 ave 1838 max 1810 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 7279 +Ave neighs/atom = 9.09875 +Neighbor list builds = 11 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.22Jun07.liberty.4 b/examples/nemd/log.nemd.22Jun07.liberty.4 deleted file mode 100644 index 29497ddcbc..0000000000 --- a/examples/nemd/log.nemd.22Jun07.liberty.4 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (22 June 2007) -# 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 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd tag type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.55792 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.4265 0.52159515 291.72051 - 1000 1.0781851 0.3767373 0 1.4448145 3.341071 291.72051 - 2000 1.1353421 0.31826705 0 1.4429653 3.0572956 291.72051 - 3000 1.030567 0.33822461 0 1.35913 3.0754292 291.72051 - 4000 1.084434 0.22978281 0 1.3040503 2.9985039 291.72051 - 5000 1.0301138 0.29805878 0 1.3185153 2.9303247 291.72051 - 6000 1.0077497 0.25076216 0 1.2490642 2.6414909 291.72051 - 7000 0.94139392 0.25553029 0 1.1880986 2.5455354 291.72051 - 8000 0.99185449 0.20276353 0 1.1853194 2.3004842 291.72051 - 9000 0.98667899 0.19320088 0 1.1706297 2.3286929 291.72051 - 10000 0.8694539 0.30351063 0 1.1648134 2.8869823 291.72051 - 11000 0.91957626 0.26311283 0 1.1740681 2.482322 291.72051 - 12000 0.96816147 0.24842003 0 1.207505 2.5968204 291.72051 - 13000 0.99305932 0.27827402 0 1.2620234 2.6008086 291.72051 - 14000 0.96964013 0.32524077 0 1.2857905 2.7589889 291.72051 - 15000 1.0406234 0.27494524 0 1.3058128 2.9745583 291.72051 - 16000 1.0563876 0.30415531 0 1.3506393 2.9591999 291.72051 - 17000 1.1546609 0.26606543 0 1.4099014 2.6835151 291.72051 - 18000 1.1446667 0.23591973 0 1.3698552 2.5639461 291.72051 - 19000 1.0933319 0.32022608 0 1.403308 2.9400962 291.72051 - 20000 1.0496919 0.27302946 0 1.3128805 2.8111569 291.72051 - 21000 1.0045344 0.30920696 0 1.3043239 2.9781411 291.72051 - 22000 1.1738476 0.17013633 0 1.3329791 2.1044152 291.72051 - 23000 1.0772052 0.30975242 0 1.3768589 3.0931004 291.72051 - 24000 1.0736648 0.25699966 0 1.3205988 2.7170813 291.72051 - 25000 0.97012122 0.32820484 0 1.2892312 2.7960758 291.72051 - 26000 1.0135594 0.22519064 0 1.2292479 2.2619809 291.72051 - 27000 0.86643886 0.26495984 0 1.1232758 2.6357446 291.72051 - 28000 0.87485679 0.21153951 0 1.0781945 2.3944736 291.72051 - 29000 0.8794958 0.20903385 0 1.0802844 2.4996412 291.72051 - 30000 0.95021338 0.1785099 0 1.119815 2.1001022 291.72051 - 31000 0.89467667 0.30930983 0 1.1955989 2.7732651 291.72051 - 32000 0.9996451 0.27049753 0 1.260771 2.5230927 291.72051 - 33000 1.1456535 0.19262378 0 1.3275368 2.5191339 291.72051 - 34000 1.1172695 0.30009096 0 1.4068861 2.9083508 291.72051 - 35000 1.1782712 0.33658625 0 1.5038112 3.2710349 291.72051 - 36000 1.2175616 0.33888092 0 1.5450279 2.9095564 291.72051 - 37000 1.1251235 0.46373017 0 1.5783056 3.5548553 291.72051 - 38000 1.258536 0.33742417 0 1.5841613 2.9829523 291.72051 - 39000 1.1674319 0.35037031 0 1.5068575 3.4103837 291.72051 - 40000 1.1300951 0.30391857 0 1.4234191 2.9007945 291.72051 - 41000 1.0079916 0.33954008 0 1.3380817 2.7537688 291.72051 - 42000 0.98741084 0.28566374 0 1.2638176 2.7612619 291.72051 - 43000 0.97625215 0.22170786 0 1.1888077 2.4375962 291.72051 - 44000 0.93659924 0.23779606 0 1.1656147 2.4336161 291.72051 - 45000 0.95304289 0.25561996 0 1.1997281 2.6384297 291.72051 - 46000 1.0028816 0.2345278 0 1.2280074 2.0876811 291.72051 - 47000 0.93735189 0.28467325 0 1.2132375 2.7980605 291.72051 - 48000 0.94622747 0.24014997 0 1.1775066 2.307812 291.72051 - 49000 0.89706269 0.31167999 0 1.2003327 3.0336271 291.72051 - 50000 0.91583019 0.29328288 0 1.2005272 2.6667222 291.72051 -Loop time of 9.10519 on 4 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.15942 (1.75087) -Neigh time (%) = 0.107759 (1.18349) -Comm time (%) = 5.86661 (64.4315) -Outpt time (%) = 0.052742 (0.579252) -Other time (%) = 2.91866 (32.0549) - -Nlocal: 40 ave 43 max 37 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 36.75 ave 39 max 32 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 86.75 ave 97 max 75 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 347 -Ave neighs/atom = 2.16875 -Neighbor list builds = 5065 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.22Jun07.linux.1 b/examples/nemd/log.nemd.22Jun07.linux.1 deleted file mode 100644 index 6afb053559..0000000000 --- a/examples/nemd/log.nemd.22Jun07.linux.1 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (22 June 2007) -# 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 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd tag type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.5625 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.4265 0.52159515 291.72051 - 1000 1.1192431 0.32152228 0 1.4302725 3.0849273 291.72051 - 2000 1.0722145 0.32792208 0 1.3900846 2.7359267 291.72051 - 3000 1.0803269 0.21497546 0 1.2851743 2.2834162 291.72051 - 4000 1.083557 0.23095583 0 1.3043545 2.5848777 291.72051 - 5000 1.0659096 0.23578138 0 1.2916981 2.7308093 291.72051 - 6000 0.97914922 0.28414151 0 1.2541112 2.8350724 291.72051 - 7000 0.94345331 0.24801991 0 1.1826283 2.2781061 291.72051 - 8000 0.91284482 0.21572014 0 1.120007 2.3373662 291.72051 - 9000 0.90773857 0.20179507 0 1.1010236 2.0423789 291.72051 - 10000 0.88145472 0.18125755 0 1.0544486 2.3362039 291.72051 - 11000 0.87571013 0.12262143 0 0.99012178 1.6880068 291.72051 - 12000 0.80074028 0.22956229 0 1.0227956 2.6468191 291.72051 - 13000 0.7825286 0.26841268 0 1.0436051 2.4945056 291.72051 - 14000 0.79211256 0.25282461 0 1.0375111 2.5466413 291.72051 - 15000 0.86932228 0.19819701 0 1.0593694 2.2687924 291.72051 - 16000 0.95832898 0.20737909 0 1.1567237 2.4392205 291.72051 - 17000 0.8874087 0.27245064 0 1.1515399 2.6651657 291.72051 - 18000 0.92215327 0.22555391 0 1.139062 2.3727549 291.72051 - 19000 0.93403801 0.28658997 0 1.2118714 2.6635906 291.72051 - 20000 1.0282451 0.28503838 0 1.3036437 2.8944077 291.72051 - 21000 1.1053745 0.30936149 0 1.4043731 3.050874 291.72051 - 22000 1.1681036 0.33179109 0 1.4889437 2.963996 291.72051 - 23000 1.0853893 0.39394314 0 1.4691569 3.1671499 291.72051 - 24000 1.1704699 0.35809955 0 1.5175963 2.8419242 291.72051 - 25000 1.1918317 0.37475072 0 1.5554089 3.0968822 291.72051 - 26000 1.168098 0.34965423 0 1.5068013 3.1272861 291.72051 - 27000 1.1354617 0.31857532 0 1.443392 3.0609084 291.72051 - 28000 1.1876004 0.23206863 0 1.4085352 2.7389154 291.72051 - 29000 1.079827 0.36142889 0 1.4311325 3.191018 291.72051 - 30000 1.0753913 0.33649265 0 1.4018022 3.0008887 291.72051 - 31000 1.0696975 0.24250732 0 1.3021764 2.5570239 291.72051 - 32000 0.98836403 0.27036659 0 1.2494647 2.6083143 291.72051 - 33000 0.88065423 0.36359233 0 1.2359904 3.1970968 291.72051 - 34000 0.98597162 0.25219858 0 1.2289267 2.498528 291.72051 - 35000 1.0112914 0.22672846 0 1.228539 2.493751 291.72051 - 36000 0.93127567 0.28243389 0 1.2049789 2.7373743 291.72051 - 37000 0.82187438 0.35141767 0 1.165587 3.1778458 291.72051 - 38000 0.9521639 0.25784465 0 1.201082 2.5899557 291.72051 - 39000 0.95037029 0.29516101 0 1.2366216 2.4676855 291.72051 - 40000 0.95260903 0.27577233 0 1.2194507 2.6339219 291.72051 - 41000 1.0486929 0.22025027 0 1.2591117 2.542758 291.72051 - 42000 1.0345116 0.25222001 0 1.2770331 2.4358793 291.72051 - 43000 0.98585285 0.26611246 0 1.2427229 2.5447851 291.72051 - 44000 0.97750213 0.28088531 0 1.2492234 2.7728279 291.72051 - 45000 0.89570157 0.3129666 0 1.200271 2.4704519 291.72051 - 46000 0.98786766 0.20874738 0 1.1873538 2.2601725 291.72051 - 47000 0.88635928 0.31043687 0 1.1884865 2.7900499 291.72051 - 48000 0.9178394 0.24146658 0 1.1507012 2.6352068 291.72051 - 49000 0.96622547 0.17283616 0 1.1300033 1.9782123 291.72051 - 50000 0.90751608 0.19739424 0 1.0964024 2.2519054 291.72051 -Loop time of 5.69224 on 1 procs for 50000 steps with 160 atoms - -Pair time (%) = 1.09039 (19.1556) -Neigh time (%) = 0.683712 (12.0113) -Comm time (%) = 0.57192 (10.0474) -Outpt time (%) = 0.09878 (1.73535) -Other time (%) = 3.24744 (57.0503) - -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: 348 ave 348 max 348 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 348 -Ave neighs/atom = 2.175 -Neighbor list builds = 5070 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.5Oct07.linux.1 b/examples/nemd/log.nemd.5Oct07.linux.1 new file mode 100644 index 0000000000..28474c5929 --- /dev/null +++ b/examples/nemd/log.nemd.5Oct07.linux.1 @@ -0,0 +1,109 @@ +LAMMPS (5 Oct 2007) +# 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 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd tag type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.45081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.4265 1.2042513 189.52855 + 1000 1.0734748 0.36890025 0 1.4323113 7.1929969 189.52855 + 2000 1.1517547 0.2841271 0 1.4250841 6.1221984 189.52855 + 3000 1.1027076 0.36573651 0 1.4581062 7.3538676 189.52855 + 4000 0.99662715 0.38600986 0 1.3732936 7.9318964 189.52855 + 5000 1.0820284 0.25040753 0 1.3222919 5.9661681 189.52855 + 6000 1.0438331 0.2638752 0 1.2979223 5.9543708 189.52855 + 7000 0.93345245 0.33137652 0 1.2560779 6.5564009 189.52855 + 8000 0.94514641 0.29383197 0 1.2301176 6.1348178 189.52855 + 9000 0.89635924 0.2710404 0 1.1589963 6.340928 189.52855 + 10000 0.94051815 0.17149636 0 1.1031972 4.9945728 189.52855 + 11000 0.7773645 0.33755334 0 1.10763 6.5499908 189.52855 + 12000 0.91810971 0.25586943 0 1.1653719 5.4075132 189.52855 + 13000 0.94904769 0.25354221 0 1.1936926 5.9357198 189.52855 + 14000 0.94993685 0.25560047 0 1.1966317 5.9612864 189.52855 + 15000 0.91901604 0.31592429 0 1.2263246 6.9775288 189.52855 + 16000 1.0381195 0.22425728 0 1.2526444 6.0744915 189.52855 + 17000 0.93906147 0.27194669 0 1.2022045 6.318867 189.52855 + 18000 0.94018078 0.28323222 0 1.2145988 5.927462 189.52855 + 19000 0.88183255 0.31125386 0 1.1848192 7.2487788 189.52855 + 20000 0.9485362 0.26172465 0 1.2013683 5.8688085 189.52855 + 21000 0.96681389 0.27662806 0 1.2343781 6.1034702 189.52855 + 22000 0.96136518 0.30992604 0 1.2622784 6.6461058 189.52855 + 23000 1.0194119 0.22582738 0 1.2356823 5.6226384 189.52855 + 24000 0.9301798 0.29645913 0 1.2179185 6.4745822 189.52855 + 25000 0.91240957 0.29234452 0 1.1962002 6.6887472 189.52855 + 26000 0.91313901 0.28712657 0 1.1917049 6.0178929 189.52855 + 27000 0.93303588 0.2142725 0 1.1385612 6.4372853 189.52855 + 28000 0.91674834 0.25087417 0 1.159028 6.2224947 189.52855 + 29000 0.99600841 0.19468153 0 1.1813524 4.5602932 189.52855 + 30000 0.93130089 0.28330859 0 1.2058785 6.1343324 189.52855 + 31000 1.0372357 0.22020611 0 1.2477177 5.5958398 189.52855 + 32000 1.0146142 0.29289456 0 1.2979967 6.3788932 189.52855 + 33000 1.0147042 0.3298541 0 1.3350454 6.8885941 189.52855 + 34000 1.05972 0.28566472 0 1.3354498 6.5689984 189.52855 + 35000 1.0896746 0.25600363 0 1.3354625 6.1428563 189.52855 + 36000 1.019992 0.28821631 0 1.2986459 6.4291887 189.52855 + 37000 1.0739839 0.2166287 0 1.280544 5.9256523 189.52855 + 38000 0.99747741 0.29854211 0 1.2866682 6.6135094 189.52855 + 39000 1.0163272 0.26491483 0 1.2717139 6.7824067 189.52855 + 40000 1.010392 0.24841181 0 1.2493313 5.8201293 189.52855 + 41000 0.92175188 0.26032509 0 1.1734355 6.2938139 189.52855 + 42000 0.93434616 0.25814037 0 1.183727 6.0959862 189.52855 + 43000 1.0053835 0.17166675 0 1.1676247 4.8554587 189.52855 + 44000 0.96493197 0.21850328 0 1.174389 5.2097232 189.52855 + 45000 0.93317828 0.26048885 0 1.1849186 5.4539354 189.52855 + 46000 0.85467725 0.29654064 0 1.1432053 6.3533831 189.52855 + 47000 0.91453741 0.19315832 0 1.0991219 5.0506619 189.52855 + 48000 0.89038089 0.22137426 0 1.1034078 4.8202629 189.52855 + 49000 0.88269203 0.22050003 0 1.0949168 5.6621015 189.52855 + 50000 0.87491224 0.18892883 0 1.0556388 5.1156525 189.52855 +Loop time of 1.44806 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.323644 (22.3501) +Neigh time (%) = 0.188659 (13.0284) +Comm time (%) = 0.0994132 (6.86525) +Outpt time (%) = 0.0299413 (2.06768) +Other time (%) = 0.806405 (55.6885) + +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: 357 ave 357 max 357 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 357 +Ave neighs/atom = 2.23125 +Neighbor list builds = 5061 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.5Oct07.linux.4 b/examples/nemd/log.nemd.5Oct07.linux.4 new file mode 100644 index 0000000000..3a043f71a2 --- /dev/null +++ b/examples/nemd/log.nemd.5Oct07.linux.4 @@ -0,0 +1,109 @@ +LAMMPS (5 Oct 2007) +# 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 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd tag type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.44461 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.4265 1.2042513 189.52855 + 1000 1.1901402 0.24460463 0 1.4235873 5.6959913 189.52855 + 2000 1.0676558 0.29863908 0 1.3562857 6.5349959 189.52855 + 3000 1.0349254 0.23954534 0 1.2647683 5.3298059 189.52855 + 4000 0.95484774 0.33528353 0 1.2811796 6.3000435 189.52855 + 5000 1.0477226 0.30558513 0 1.3434853 5.9814336 189.52855 + 6000 0.98794357 0.37185204 0 1.3505336 7.8681479 189.52855 + 7000 0.92743096 0.33170602 0 1.2504423 6.7726369 189.52855 + 8000 0.93326404 0.2545528 0 1.1790675 6.3131757 189.52855 + 9000 0.90049777 0.29560758 0 1.1876632 6.0546506 189.52855 + 10000 0.97436742 0.2298106 0 1.1950433 5.5447453 189.52855 + 11000 0.86975175 0.27513258 0 1.1367304 6.1339055 189.52855 + 12000 0.92970947 0.23320266 0 1.1541961 5.8532618 189.52855 + 13000 0.86873551 0.23226394 0 1.0928551 6.2474467 189.52855 + 14000 0.98280237 0.14309968 0 1.1166883 5.2118634 189.52855 + 15000 0.94088149 0.22212741 0 1.1541881 4.6863471 189.52855 + 16000 1.0089028 0.24336401 0 1.2428083 5.3409142 189.52855 + 17000 0.95396192 0.2902509 0 1.2352694 6.3963061 189.52855 + 18000 1.0497953 0.22627318 0 1.2662267 5.8330043 189.52855 + 19000 0.90880181 0.38027855 0 1.2805603 7.1368588 189.52855 + 20000 1.0449149 0.25905955 0 1.2941784 6.3284872 189.52855 + 21000 1.0188599 0.25077902 0 1.2600872 5.8992217 189.52855 + 22000 0.99437005 0.2960979 0 1.2811457 6.9917101 189.52855 + 23000 0.95953352 0.32661477 0 1.2771527 6.8229379 189.52855 + 24000 0.91308242 0.24598564 0 1.1505079 5.5900057 189.52855 + 25000 0.81456053 0.32563745 0 1.1325615 5.9306789 189.52855 + 26000 0.89143191 0.24958346 0 1.1326582 5.6766597 189.52855 + 27000 0.99291791 0.19716705 0 1.1807764 5.8576091 189.52855 + 28000 1.0145018 0.18935544 0 1.1943462 4.9603088 189.52855 + 29000 0.93143557 0.28654591 0 1.2092493 6.6727916 189.52855 + 30000 0.94255313 0.31317011 0 1.2468868 6.9692267 189.52855 + 31000 0.95124748 0.29658452 0 1.2389141 6.8818591 189.52855 + 32000 0.99513993 0.27394492 0 1.2597554 6.1858608 189.52855 + 33000 0.92490824 0.27519526 0 1.1914325 6.4376302 189.52855 + 34000 0.97539532 0.24786953 0 1.2141205 5.6681038 189.52855 + 35000 0.98072928 0.22765466 0 1.1991896 5.8671454 189.52855 + 36000 0.96792384 0.24720493 0 1.2060545 5.4404731 189.52855 + 37000 1.01283 0.24621335 0 1.2495481 6.0808206 189.52855 + 38000 0.94433304 0.26350532 0 1.1989852 5.6114578 189.52855 + 39000 0.98396911 0.17767048 0 1.1524149 5.4573713 189.52855 + 40000 0.96337969 0.17789197 0 1.13224 5.1184409 189.52855 + 41000 0.89895527 0.20881808 0 1.0993456 4.9409758 189.52855 + 42000 0.95220688 0.18270061 0 1.1259806 5.6483563 189.52855 + 43000 0.86000073 0.25459443 0 1.1065327 6.2752265 189.52855 + 44000 0.92143411 0.17461126 0 1.0874069 4.925504 189.52855 + 45000 0.86646255 0.234748 0 1.0930875 5.4311296 189.52855 + 46000 0.9860644 0.22534051 0 1.2021606 6.622256 189.52855 + 47000 0.98774622 0.27618391 0 1.25467 5.9925752 189.52855 + 48000 1.0140549 0.24275603 0 1.2473041 5.5398621 189.52855 + 49000 1.0533143 0.23476006 0 1.2781995 5.7837367 189.52855 + 50000 1.0475756 0.30719677 0 1.3449513 7.1533727 189.52855 +Loop time of 21.6124 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.119393 (0.552429) +Neigh time (%) = 0.0645961 (0.298885) +Comm time (%) = 14.4842 (67.018) +Outpt time (%) = 0.0730151 (0.337839) +Other time (%) = 6.87119 (31.7928) + +Nlocal: 40 ave 42 max 39 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 38 ave 40 max 35 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 86 ave 94 max 74 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 344 +Ave neighs/atom = 2.15 +Neighbor list builds = 5072 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.22Jun07.liberty.4 b/examples/obstacle/log.obstacle.22Jun07.liberty.4 deleted file mode 100644 index a2dcb0161f..0000000000 --- a/examples/obstacle/log.obstacle.22Jun07.liberty.4 +++ /dev/null @@ -1,134 +0,0 @@ -LAMMPS (22 June 2007) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 4 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 35 atoms, new total = 805 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 770 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom tag type x y z vx vy - -run 25000 -Memory usage per processor = 1.44234 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0006918 0 0 0.68683847 0.48039951 733.92473 - 1000 1 -0.3603446 0 0.32601904 1.5725867 779.90508 - 2000 1 -0.42832732 0 0.25803632 1.3587382 813.11821 - 3000 1 -0.47232806 0 0.21403558 1.4341388 844.88084 - 4000 1 -0.52763648 0 0.15872716 1.5459739 875.13499 - 5000 1 -0.48314311 0 0.20322052 1.4357888 907.02154 - 6000 1 -0.472141 0 0.21422264 1.3030726 924.98416 - 7000 1 -0.44830722 0 0.23805641 1.2882909 928.95817 - 8000 1 -0.43371728 0 0.25264635 1.132775 927.35692 - 9000 1 -0.41463177 0 0.27173186 1.1209309 921.76003 - 10000 1 -0.38315652 0 0.30320712 1.0966664 922.24088 - 11000 1 -0.37156486 0 0.31479878 1.1423804 919.78903 - 12000 1 -0.3742195 0 0.31214414 1.0593775 928.05099 - 13000 1 -0.38124076 0 0.30512288 1.1256769 929.73097 - 14000 1 -0.38555026 0 0.30081337 1.0946739 933.53885 - 15000 1 -0.40703488 0 0.27932876 1.0764066 930.2934 - 16000 1 -0.3725232 0 0.31384044 1.0011147 931.1519 - 17000 1 -0.38470452 0 0.30165912 0.99838577 928.91833 - 18000 1 -0.40199729 0 0.28436634 1.0888096 932.68523 - 19000 1 -0.37259199 0 0.31377165 0.97032094 938.58622 - 20000 1 -0.44719826 0 0.23916537 1.0118322 936.68972 - 21000 1 -0.39518804 0 0.29117559 1.0584198 935.59526 - 22000 1 -0.36368989 0 0.32267374 1.0593392 935.25352 - 23000 1 -0.41084354 0 0.27552009 0.9952792 936.90123 - 24000 1 -0.39025763 0 0.29610601 1.014413 941.44567 - 25000 1 -0.36909647 0 0.31726717 0.9812463 940.90255 -Loop time of 4.74776 on 4 procs for 25000 steps with 770 atoms - -Pair time (%) = 0.368852 (7.76898) -Neigh time (%) = 0.124334 (2.6188) -Comm time (%) = 1.96391 (41.365) -Outpt time (%) = 0.360654 (7.59629) -Other time (%) = 1.93001 (40.6509) - -Nlocal: 192.5 ave 240 max 158 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 42.5 ave 45 max 37 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 401.25 ave 559 max 288 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 1605 -Ave neighs/atom = 2.08442 -Neighbor list builds = 1636 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.22Jun07.linux.1 b/examples/obstacle/log.obstacle.22Jun07.linux.1 deleted file mode 100644 index 79cae0716b..0000000000 --- a/examples/obstacle/log.obstacle.22Jun07.linux.1 +++ /dev/null @@ -1,134 +0,0 @@ -LAMMPS (22 June 2007) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 35 atoms, new total = 805 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 770 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom tag type x y z vx vy - -run 25000 -Memory usage per processor = 1.4637 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0087541 0 0 0.69237216 0.48426997 733.92473 - 1000 1 -0.37498059 0 0.31138304 1.5619007 780.16609 - 2000 1 -0.42018277 0 0.26618087 1.381975 813.7446 - 3000 1 -0.49158436 0 0.19477928 1.4950838 846.60042 - 4000 1 -0.50974647 0 0.17661717 1.6968335 877.90837 - 5000 1 -0.48739676 0 0.19896688 1.372862 906.72222 - 6000 1 -0.45489776 0 0.23146588 1.1850408 922.1588 - 7000 1 -0.44298261 0 0.24338103 1.2353271 922.55214 - 8000 1 -0.39106076 0 0.29530287 1.2129774 923.79013 - 9000 1 -0.36894699 0 0.31741665 1.1022787 925.88908 - 10000 1 -0.40366483 0 0.28269881 1.0425088 924.55991 - 11000 1 -0.37662826 0 0.30973537 1.0605386 924.15634 - 12000 1 -0.39748408 0 0.28887956 1.1069709 926.1591 - 13000 1 -0.40533845 0 0.28102518 1.0999422 931.71451 - 14000 1 -0.39364952 0 0.29271412 0.98434706 935.98322 - 15000 1 -0.38545757 0 0.30090607 1.0288972 936.10741 - 16000 1 -0.34970581 0 0.33665783 1.0686207 939.12879 - 17000 1 -0.35935376 0 0.32700987 0.96188021 939.41127 - 18000 1 -0.38218429 0 0.30417934 0.97219528 939.42804 - 19000 1 -0.35002145 0 0.33634218 0.96884865 941.93045 - 20000 1 -0.37936966 0 0.30699398 1.0604325 935.73258 - 21000 1 -0.3797544 0 0.30660924 1.0525308 936.59648 - 22000 1 -0.37015981 0 0.31620383 1.0908613 935.05927 - 23000 1 -0.39940438 0 0.28695925 1.0860163 932.28118 - 24000 1 -0.36738604 0 0.3189776 0.97212319 936.04359 - 25000 1 -0.36023241 0 0.32613123 1.0971047 938.21817 -Loop time of 9.91214 on 1 procs for 25000 steps with 770 atoms - -Pair time (%) = 3.48576 (35.1666) -Neigh time (%) = 0.841295 (8.48752) -Comm time (%) = 0.288146 (2.907) -Outpt time (%) = 0.994089 (10.029) -Other time (%) = 4.30285 (43.4099) - -Nlocal: 770 ave 770 max 770 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1637 ave 1637 max 1637 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1637 -Ave neighs/atom = 2.12597 -Neighbor list builds = 1632 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.5Oct07.linux.1 b/examples/obstacle/log.obstacle.5Oct07.linux.1 new file mode 100644 index 0000000000..d9aefcb901 --- /dev/null +++ b/examples/obstacle/log.obstacle.5Oct07.linux.1 @@ -0,0 +1,134 @@ +LAMMPS (5 Oct 2007) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom tag type x y z vx vy + +run 25000 +Memory usage per processor = 1.36032 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0028598 0 0 0.68791746 0.4628783 1142.8674 + 1000 1 -0.37328511 0 0.31267068 1.3684627 1268.502 + 2000 1 -0.37505949 0 0.3108963 1.1534403 1304.1442 + 3000 1 -0.47919489 0 0.20676089 1.4549832 1322.0606 + 4000 1 -0.48849092 0 0.19746486 1.4619445 1361.4653 + 5000 1 -0.5158306 0 0.17012519 1.3415433 1399.8571 + 6000 1 -0.46839183 0 0.21756396 1.1363632 1433.3799 + 7000 1 -0.4934634 0 0.19249239 1.1974639 1438.8597 + 8000 1 -0.43365481 0 0.25230098 1.1237932 1444.8858 + 9000 1 -0.38250014 0 0.30345564 1.0808676 1445.4458 + 10000 1 -0.41296265 0 0.27299313 1.0868711 1444.8934 + 11000 1 -0.3906263 0 0.29532949 1.0008831 1443.6394 + 12000 1 -0.41935827 0 0.26659752 1.0104839 1435.183 + 13000 1 -0.35477192 0 0.33118387 0.94488941 1440.5498 + 14000 1 -0.39497861 0 0.29097718 1.072787 1435.3595 + 15000 1 -0.38656691 0 0.29938888 1.05116 1442.1287 + 16000 1 -0.37132523 0 0.31463056 1.0827132 1450.8796 + 17000 1 -0.37146616 0 0.31448963 1.1724883 1450.3808 + 18000 1 -0.38747606 0 0.29847973 1.0753661 1455.6913 + 19000 1 -0.37206204 0 0.31389375 1.0665364 1450.8326 + 20000 1 -0.39878843 0 0.28716736 1.0958347 1453.0454 + 21000 1 -0.36006462 0 0.32589117 0.92452983 1459.3281 + 22000 1 -0.36787908 0 0.3180767 0.9659935 1465.6707 + 23000 1 -0.36909747 0 0.31685831 0.9769748 1470.1647 + 24000 1 -0.38163837 0 0.30431741 0.99582238 1458.5709 + 25000 1 -0.38524202 0 0.30071376 0.96693615 1458.596 +Loop time of 3.18151 on 1 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.885881 (27.8447) +Neigh time (%) = 0.198662 (6.24426) +Comm time (%) = 0.052001 (1.63448) +Outpt time (%) = 0.45079 (14.1691) +Other time (%) = 1.59418 (50.1075) + +Nlocal: 769 ave 769 max 769 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1642 ave 1642 max 1642 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1642 +Ave neighs/atom = 2.13524 +Neighbor list builds = 1639 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.5Oct07.linux.4 b/examples/obstacle/log.obstacle.5Oct07.linux.4 new file mode 100644 index 0000000000..a11fb6ba97 --- /dev/null +++ b/examples/obstacle/log.obstacle.5Oct07.linux.4 @@ -0,0 +1,134 @@ +LAMMPS (5 Oct 2007) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 4 by 1 by 1 processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom tag type x y z vx vy + +run 25000 +Memory usage per processor = 1.33138 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0005301 0 0 0.68631944 0.46180304 1142.8674 + 1000 1 -0.2948784 0 0.39107738 1.1626002 1268.8767 + 2000 1 -0.34841619 0 0.3375396 1.1178514 1300.3744 + 3000 1 -0.45198006 0 0.23397572 1.5104251 1319.535 + 4000 1 -0.4930904 0 0.19286538 1.5054789 1359.7954 + 5000 1 -0.49437088 0 0.19158491 1.5038965 1397.2548 + 6000 1 -0.4538845 0 0.23207128 1.2100734 1429.6759 + 7000 1 -0.46715598 0 0.2187998 1.1832386 1441.9733 + 8000 1 -0.4490541 0 0.23690168 1.1504605 1441.328 + 9000 1 -0.41648732 0 0.26946847 1.1453723 1437.0673 + 10000 1 -0.3776725 0 0.30828328 1.080226 1434.3847 + 11000 1 -0.4189651 0 0.26699069 1.0496379 1435.2496 + 12000 1 -0.39688957 0 0.28906621 1.0443611 1440.7218 + 13000 1 -0.38977976 0 0.29617602 1.0309823 1460.2618 + 14000 1 -0.38124839 0 0.30470739 1.0195507 1463.0566 + 15000 1 -0.35208681 0 0.33386897 0.93784921 1466.2431 + 16000 1 -0.41112084 0 0.27483495 1.0717681 1465.3625 + 17000 1 -0.36742687 0 0.31852892 1.0452766 1466.8819 + 18000 1 -0.38418683 0 0.30176896 0.94933535 1464.1674 + 19000 1 -0.38168345 0 0.30427234 0.97892386 1457.3935 + 20000 1 -0.37778426 0 0.30817153 1.0205159 1452.8383 + 21000 1 -0.3778136 0 0.30814218 1.07933 1449.0972 + 22000 1 -0.36663586 0 0.31931993 0.93798261 1452.0117 + 23000 1 -0.39885464 0 0.28710115 1.0286456 1449.9107 + 24000 1 -0.40766765 0 0.27828813 1.138272 1451.4717 + 25000 1 -0.36180623 0 0.32414956 0.91494742 1464.0945 +Loop time of 8.50579 on 4 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.268214 (3.15331) +Neigh time (%) = 0.0587357 (0.690537) +Comm time (%) = 3.79294 (44.5924) +Outpt time (%) = 0.297142 (3.49341) +Other time (%) = 4.08876 (48.0703) + +Nlocal: 192.25 ave 244 max 151 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 43 ave 45 max 41 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 399.25 ave 566 max 263 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 1597 +Ave neighs/atom = 2.07672 +Neighbor list builds = 1638 +Dangerous builds = 0 diff --git a/examples/peptide/in.peptide b/examples/peptide/in.peptide index 8e07910673..1d4636adb7 100644 --- a/examples/peptide/in.peptide +++ b/examples/peptide/in.peptide @@ -28,3 +28,4 @@ dump 1 peptide atom 10 dump.peptide dump 2 peptide bond 300 dump.bond run 300 + diff --git a/examples/peptide/log.peptide.22Jun07.liberty.4 b/examples/peptide/log.peptide.22Jun07.liberty.4 deleted file mode 100644 index 48684ee46e..0000000000 --- a/examples/peptide/log.peptide.22Jun07.liberty.4 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (22 June 2007) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268725 - grid = 15 15 15 - RMS precision = 4.85953e-05 - brick FFT buffer size/proc = 4312 960 3696 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 8.97394 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26772.2794 E_long = -33907.9417 Press = -845.4771 ----------------- Step 50 ----- CPU = 1.0767 (sec) ---------------- -TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9511 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 -E_coul = 26804.4624 E_long = -33907.7148 Press = -1331.7939 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80748e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20434e-07 - 10 1.111 6.23399e-07 - 12 1.08 2.68045e-07 - 14 0.96 0 - 18 0.957201 5.38002e-06 - 31 104.52 0.000502303 ----------------- Step 100 ----- CPU = 2.1741 (sec) ---------------- -TotEng = -5257.9999 KinEng = 1078.0524 Temp = 267.9656 -PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3271 -E_coul = 26786.6988 E_long = -33906.5767 Press = -648.6634 ----------------- Step 150 ----- CPU = 3.3006 (sec) ---------------- -TotEng = -5287.2849 KinEng = 1098.6036 Temp = 273.0739 -PotEng = -6385.8885 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9698 -E_coul = 26717.2709 E_long = -33907.2954 Press = -333.1851 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18831e-07 - 6 0.997 1.50909e-07 - 8 1.08 6.58563e-08 - 10 1.111 5.56695e-07 - 12 1.08 1.99338e-07 - 14 0.96 0 - 18 0.957201 3.59689e-06 - 31 104.52 0.000388134 ----------------- Step 200 ----- CPU = 4.4047 (sec) ---------------- -TotEng = -5308.4508 KinEng = 1100.5108 Temp = 273.5480 -PotEng = -6408.9616 E_bond = 18.2713 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3209 -E_coul = 26736.1285 E_long = -33902.4064 Press = -1470.4571 ----------------- Step 250 ----- CPU = 5.5320 (sec) ---------------- -TotEng = -5294.1865 KinEng = 1071.1626 Temp = 266.2530 -PotEng = -6365.3492 E_bond = 14.2025 E_angle = 39.1972 -E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6340 -E_coul = 26713.7586 E_long = -33908.7351 Press = -187.8153 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78173e-06 - 6 0.997001 3.51761e-06 - 8 1.08 2.09202e-06 - 10 1.111 5.64179e-06 - 12 1.08 2.10252e-06 - 14 0.96 0 - 18 0.957202 7.62675e-06 - 31 104.52 0.00080599 ----------------- Step 300 ----- CPU = 6.6418 (sec) ---------------- -TotEng = -5251.4326 KinEng = 1123.4442 Temp = 279.2484 -PotEng = -6374.8768 E_bond = 14.2233 E_angle = 38.4644 -E_dihed = 18.1398 E_impro = 2.3706 E_vdwl = 715.6075 -E_coul = 26745.4484 E_long = -33909.1309 Press = -467.0013 -Loop time of 6.64219 on 4 procs for 300 steps with 2004 atoms - -Pair time (%) = 3.83138 (57.6825) -Bond time (%) = 0.0190526 (0.286843) -Kspce time (%) = 1.23672 (18.6191) -Neigh time (%) = 0.383302 (5.77072) -Comm time (%) = 0.699462 (10.5306) -Outpt time (%) = 0.0126947 (0.191122) -Other time (%) = 0.459581 (6.91913) - -FFT time (% of Kspce) = 0.217534 (17.5896) -FFT Gflps 3d 1d-only = 0.756267 3.92102 - -Nlocal: 501 ave 508 max 490 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 6586.25 ave 6628 max 6548 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 177008 ave 180559 max 170208 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 708030 -Ave neighs/atom = 353.308 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peptide/log.peptide.22Jun07.linux.1 b/examples/peptide/log.peptide.22Jun07.linux.1 deleted file mode 100644 index 0f8e06d5e4..0000000000 --- a/examples/peptide/log.peptide.22Jun07.linux.1 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (22 June 2007) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268725 - grid = 15 15 15 - RMS precision = 4.85953e-05 - brick FFT buffer size/proc = 10648 3375 5808 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 20.1003 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26772.2794 E_long = -33907.9417 Press = -845.4771 ----------------- Step 50 ----- CPU = 7.7456 (sec) ---------------- -TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9511 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 -E_coul = 26804.4624 E_long = -33907.7148 Press = -1331.7939 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80748e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20434e-07 - 10 1.111 6.23399e-07 - 12 1.08 2.68045e-07 - 14 0.96 0 - 18 0.957201 5.38002e-06 - 31 104.52 0.000502303 ----------------- Step 100 ----- CPU = 15.4121 (sec) ---------------- -TotEng = -5257.9999 KinEng = 1078.0524 Temp = 267.9656 -PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3271 -E_coul = 26786.6988 E_long = -33906.5767 Press = -648.6634 ----------------- Step 150 ----- CPU = 23.2155 (sec) ---------------- -TotEng = -5287.2849 KinEng = 1098.6036 Temp = 273.0739 -PotEng = -6385.8885 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9698 -E_coul = 26717.2709 E_long = -33907.2954 Press = -333.1851 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18831e-07 - 6 0.997 1.50909e-07 - 8 1.08 6.58563e-08 - 10 1.111 5.56695e-07 - 12 1.08 1.99338e-07 - 14 0.96 0 - 18 0.957201 3.59689e-06 - 31 104.52 0.000388134 ----------------- Step 200 ----- CPU = 30.6635 (sec) ---------------- -TotEng = -5308.4508 KinEng = 1100.5108 Temp = 273.5480 -PotEng = -6408.9616 E_bond = 18.2713 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3209 -E_coul = 26736.1285 E_long = -33902.4064 Press = -1470.4571 ----------------- Step 250 ----- CPU = 38.4972 (sec) ---------------- -TotEng = -5294.1865 KinEng = 1071.1626 Temp = 266.2530 -PotEng = -6365.3492 E_bond = 14.2025 E_angle = 39.1972 -E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6340 -E_coul = 26713.7586 E_long = -33908.7351 Press = -187.8153 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78173e-06 - 6 0.997001 3.51761e-06 - 8 1.08 2.09202e-06 - 10 1.111 5.64179e-06 - 12 1.08 2.10252e-06 - 14 0.96 0 - 18 0.957202 7.62675e-06 - 31 104.52 0.00080599 ----------------- Step 300 ----- CPU = 46.2639 (sec) ---------------- -TotEng = -5251.4326 KinEng = 1123.4442 Temp = 279.2484 -PotEng = -6374.8768 E_bond = 14.2233 E_angle = 38.4644 -E_dihed = 18.1398 E_impro = 2.3706 E_vdwl = 715.6075 -E_coul = 26745.4484 E_long = -33909.1309 Press = -467.0013 -Loop time of 46.2643 on 1 procs for 300 steps with 2004 atoms - -Pair time (%) = 37.5374 (81.1369) -Bond time (%) = 0.079241 (0.171279) -Kspce time (%) = 3.3838 (7.31405) -Neigh time (%) = 4.46671 (9.65476) -Comm time (%) = 0.320268 (0.692257) -Outpt time (%) = 0.01816 (0.0392527) -Other time (%) = 0.458701 (0.991479) - -FFT time (% of Kspce) = 1.13484 (33.5375) -FFT Gflps 3d 1d-only = 0.144967 0.198071 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11181 ave 11181 max 11181 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708030 ave 708030 max 708030 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708030 -Ave neighs/atom = 353.308 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peptide/log.peptide.5Oct07.linux.1 b/examples/peptide/log.peptide.5Oct07.linux.1 new file mode 100644 index 0000000000..740a13d2ce --- /dev/null +++ b/examples/peptide/log.peptide.5Oct07.linux.1 @@ -0,0 +1,155 @@ +LAMMPS (5 Oct 2007) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide +dump 2 peptide bond 300 dump.bond + +run 300 +PPPM initialization ... + G vector = 0.268725 + grid = 15 15 15 + RMS precision = 4.85953e-05 + brick FFT buffer size/proc = 10648 3375 5808 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 19.8528 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779 +---------------- Step 50 ----- CPU = 1.9606 (sec) ---------------- +TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752 +PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 +E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80749e-07 + 6 0.997 1.06201e-06 + 8 1.08 6.20434e-07 + 10 1.111 6.234e-07 + 12 1.08 2.68045e-07 + 14 0.96 0 + 18 0.957201 5.38002e-06 + 31 104.52 0.000502303 +---------------- Step 100 ----- CPU = 3.9195 (sec) ---------------- +TotEng = -5257.9999 KinEng = 1078.0523 Temp = 267.9656 +PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 +E_coul = 26786.6988 E_long = -33906.5767 Press = -648.6633 +---------------- Step 150 ----- CPU = 5.9212 (sec) ---------------- +TotEng = -5287.2846 KinEng = 1098.6036 Temp = 273.0739 +PotEng = -6385.8882 E_bond = 17.4924 E_angle = 32.8594 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697 +E_coul = 26717.2713 E_long = -33907.2954 Press = -333.1850 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18838e-07 + 6 0.997 1.50926e-07 + 8 1.08 6.58607e-08 + 10 1.111 5.5663e-07 + 12 1.08 1.99359e-07 + 14 0.96 0 + 18 0.957201 3.5969e-06 + 31 104.52 0.000388142 +---------------- Step 200 ----- CPU = 7.8333 (sec) ---------------- +TotEng = -5308.4510 KinEng = 1100.5111 Temp = 273.5480 +PotEng = -6408.9621 E_bond = 18.2713 E_angle = 33.3035 +E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210 +E_coul = 26736.1280 E_long = -33902.4065 Press = -1470.4562 +---------------- Step 250 ----- CPU = 9.8434 (sec) ---------------- +TotEng = -5294.1869 KinEng = 1071.1638 Temp = 266.2533 +PotEng = -6365.3507 E_bond = 14.2025 E_angle = 39.1971 +E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6323 +E_coul = 26713.7588 E_long = -33908.7351 Press = -187.8267 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78194e-06 + 6 0.997001 3.51756e-06 + 8 1.08 2.09218e-06 + 10 1.111 5.64208e-06 + 12 1.08 2.10271e-06 + 14 0.96 0 + 18 0.957202 7.6303e-06 + 31 104.52 0.000806088 +---------------- Step 300 ----- CPU = 11.8512 (sec) ---------------- +TotEng = -5251.4345 KinEng = 1123.4544 Temp = 279.2509 +PotEng = -6374.8890 E_bond = 14.2234 E_angle = 38.4645 +E_dihed = 18.1397 E_impro = 2.3705 E_vdwl = 715.5940 +E_coul = 26745.4502 E_long = -33909.1312 Press = -467.2462 +Loop time of 11.8512 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 9.17722 (77.4371) +Bond time (%) = 0.032975 (0.278241) +Kspce time (%) = 1.24933 (10.5418) +Neigh time (%) = 1.19696 (10.0999) +Comm time (%) = 0.0635979 (0.536637) +Outpt time (%) = 0.00585294 (0.0493869) +Other time (%) = 0.125263 (1.05696) + +FFT time (% of Kspce) = 0.137701 (11.022) +FFT Gflps 3d 1d-only = 1.19472 1.73748 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11181 ave 11181 max 11181 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708035 ave 708035 max 708035 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708035 +Ave neighs/atom = 353.311 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.5Oct07.linux.4 b/examples/peptide/log.peptide.5Oct07.linux.4 new file mode 100644 index 0000000000..ff41a312c4 --- /dev/null +++ b/examples/peptide/log.peptide.5Oct07.linux.4 @@ -0,0 +1,155 @@ +LAMMPS (5 Oct 2007) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide +dump 2 peptide bond 300 dump.bond + +run 300 +PPPM initialization ... + G vector = 0.268725 + grid = 15 15 15 + RMS precision = 4.85953e-05 + brick FFT buffer size/proc = 4312 960 3696 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 8.85611 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779 +---------------- Step 50 ----- CPU = 0.6124 (sec) ---------------- +TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752 +PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 +E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80749e-07 + 6 0.997 1.06201e-06 + 8 1.08 6.20434e-07 + 10 1.111 6.234e-07 + 12 1.08 2.68045e-07 + 14 0.96 0 + 18 0.957201 5.38003e-06 + 31 104.52 0.000502303 +---------------- Step 100 ----- CPU = 1.2254 (sec) ---------------- +TotEng = -5258.0000 KinEng = 1078.0523 Temp = 267.9656 +PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 +E_coul = 26786.6987 E_long = -33906.5767 Press = -648.6636 +---------------- Step 150 ----- CPU = 1.8475 (sec) ---------------- +TotEng = -5287.2847 KinEng = 1098.6037 Temp = 273.0739 +PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697 +E_coul = 26717.2711 E_long = -33907.2954 Press = -333.1859 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18839e-07 + 6 0.997 1.50927e-07 + 8 1.08 6.58611e-08 + 10 1.111 5.56632e-07 + 12 1.08 1.9936e-07 + 14 0.96 0 + 18 0.957201 3.59691e-06 + 31 104.52 0.000388142 +---------------- Step 200 ----- CPU = 2.4493 (sec) ---------------- +TotEng = -5308.4511 KinEng = 1100.5113 Temp = 273.5481 +PotEng = -6408.9624 E_bond = 18.2713 E_angle = 33.3035 +E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210 +E_coul = 26736.1278 E_long = -33902.4066 Press = -1470.4580 +---------------- Step 250 ----- CPU = 3.0756 (sec) ---------------- +TotEng = -5294.1873 KinEng = 1071.1641 Temp = 266.2534 +PotEng = -6365.3514 E_bond = 14.2025 E_angle = 39.1971 +E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6318 +E_coul = 26713.7588 E_long = -33908.7352 Press = -187.8351 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78197e-06 + 6 0.997001 3.51723e-06 + 8 1.08 2.0922e-06 + 10 1.111 5.64213e-06 + 12 1.08 2.10273e-06 + 14 0.96 0 + 18 0.957202 7.62995e-06 + 31 104.52 0.000806064 +---------------- Step 300 ----- CPU = 3.7065 (sec) ---------------- +TotEng = -5251.4330 KinEng = 1123.4533 Temp = 279.2506 +PotEng = -6374.8862 E_bond = 14.2234 E_angle = 38.4647 +E_dihed = 18.1396 E_impro = 2.3705 E_vdwl = 715.5950 +E_coul = 26745.4518 E_long = -33909.1313 Press = -467.1982 +Loop time of 3.70711 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 2.18903 (59.0496) +Bond time (%) = 0.00968528 (0.261263) +Kspce time (%) = 0.71101 (19.1797) +Neigh time (%) = 0.262713 (7.08675) +Comm time (%) = 0.290988 (7.84946) +Outpt time (%) = 0.0158433 (0.427376) +Other time (%) = 0.227835 (6.14591) + +FFT time (% of Kspce) = 0.205879 (28.9559) +FFT Gflps 3d 1d-only = 0.79908 5.83701 + +Nlocal: 501 ave 508 max 490 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 6586.25 ave 6628 max 6548 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 177008 ave 180558 max 170209 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 708033 +Ave neighs/atom = 353.31 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/pour/log.pour.22Jun07.liberty.4 b/examples/pour/log.pour.22Jun07.liberty.4 deleted file mode 100644 index 9b55e0f6b7..0000000000 --- a/examples/pour/log.pour.22Jun07.liberty.4 +++ /dev/null @@ -1,136 +0,0 @@ -LAMMPS (22 June 2007) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 2 by 2 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/history 2000.0 50.0 0.5 0 -timestep 0.001 - -fix 1 all nve/gran -fix 2 all gravity spherical 0.0 -180.0 -fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -thermo_style granular -thermo 1000 -thermo_modify lost ignore -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 0.335693 Mbytes -Step Atoms KinEng RotKEgrn Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1424.6738 13.243803 6600 - 4000 804 1725.4319 47.250762 6600 - 5000 804 1605.2015 60.084404 6600 - 6000 804 1371.3425 69.247899 6600 - 7000 1206 1524.3574 74.071529 6600 - 8000 1206 1418.8997 60.727536 6600 - 9000 1206 1258.0238 52.045974 6600 - 10000 1608 1387.2361 50.17452 6600 - 11000 1608 1226.8131 50.547962 6600 - 12000 1608 1195.97 41.951622 6600 - 13000 2010 1312.7197 51.888514 6600 - 14000 2010 1176.2242 43.086598 6600 - 15000 2010 972.7316 46.053358 6600 - 16000 2412 1040.0907 45.535472 6600 - 17000 2412 1033.3053 37.798831 6600 - 18000 2412 929.20314 37.574869 6600 - 19000 2814 1010.9926 38.716555 6600 - 20000 2814 953.49259 41.76949 6600 - 21000 2814 768.81045 45.76655 6600 - 22000 2814 501.98827 42.18076 6600 - 23000 3000 428.98535 35.914834 6600 - 24000 3000 365.81359 22.320118 6600 - 25000 3000 227.404 23.276402 6600 -Loop time of 12.9955 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 4.94591 (38.0586) -Neigh time (%) = 0.678777 (5.22316) -Comm time (%) = 3.9515 (30.4066) -Outpt time (%) = 0.122208 (0.940388) -Other time (%) = 3.29713 (25.3713) - -Nlocal: 750 ave 766 max 734 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 388.75 ave 395 max 386 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Neighs: 3588.5 ave 3661 max 3520 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 14354 -Ave neighs/atom = 4.78467 -Neighbor list builds = 1154 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity chute 26.0 -run 25000 -Memory usage per processor = 6.82838 Mbytes -Step Atoms KinEng RotKEgrn Volume - 25000 3000 227.404 23.276402 6600 - 26000 3000 106.43826 18.101442 6600 - 27000 3000 113.05348 12.760864 6600 - 28000 3000 205.07328 11.584573 6600 - 29000 3000 358.43804 15.113582 6600 - 30000 3000 598.64933 20.578979 6600 - 31000 3000 873.5316 28.461109 6600 - 32000 3000 1170.5204 31.532882 6600 - 33000 3000 1527.4366 38.434515 6600 - 34000 3000 1984.9084 46.821444 6600 - 35000 3000 2510.0466 50.236977 6600 - 36000 3000 3115.8979 66.529363 6600 - 37000 3000 3828.8672 78.585843 6600 - 38000 3000 4614.202 90.003111 6600 - 39000 3000 5443.9784 97.5867 6600 - 40000 3000 6277.0696 109.40245 6600 - 41000 3000 7205.7543 116.90896 6600 - 42000 3000 8231.9822 123.54846 6600 - 43000 3000 9341.3262 139.91668 6600 - 44000 3000 10540.217 154.5832 6600 - 45000 3000 11634.026 163.89013 6600 - 46000 3000 12939.113 172.01293 6600 - 47000 3000 14117.982 183.04471 6600 - 48000 3000 15405.59 211.29982 6600 - 49000 3000 16780.191 197.48907 6600 - 50000 3000 18147.971 232.52213 6600 -Loop time of 23.7168 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 10.9603 (46.2134) -Neigh time (%) = 1.05963 (4.46785) -Comm time (%) = 5.99627 (25.2828) -Outpt time (%) = 0.196248 (0.827465) -Other time (%) = 5.5043 (23.2085) - -Nlocal: 750 ave 757 max 742 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -Nghost: 401.5 ave 412 max 390 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 3645.75 ave 3775 max 3584 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 14583 -Ave neighs/atom = 4.861 -Neighbor list builds = 825 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.22Jun07.linux.1 b/examples/pour/log.pour.22Jun07.linux.1 deleted file mode 100644 index 2173b67a66..0000000000 --- a/examples/pour/log.pour.22Jun07.linux.1 +++ /dev/null @@ -1,136 +0,0 @@ -LAMMPS (22 June 2007) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 1 by 1 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/history 2000.0 50.0 0.5 0 -timestep 0.001 - -fix 1 all nve/gran -fix 2 all gravity spherical 0.0 -180.0 -fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -thermo_style granular -thermo 1000 -thermo_modify lost ignore -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 0.335693 Mbytes -Step Atoms KinEng RotKEgrn Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1424.6738 13.243803 6600 - 4000 804 1725.9135 47.193854 6600 - 5000 804 1605.9404 61.336034 6600 - 6000 804 1364.6108 67.554058 6600 - 7000 1206 1511.4113 74.376707 6600 - 8000 1206 1418.8901 57.72159 6600 - 9000 1206 1256.2845 48.910044 6600 - 10000 1608 1398.3246 51.447622 6600 - 11000 1608 1247.546 48.387594 6600 - 12000 1608 1182.5307 42.323247 6600 - 13000 2010 1308.4067 48.900862 6600 - 14000 2010 1184.2874 44.83509 6600 - 15000 2010 1005.943 39.943887 6600 - 16000 2412 1031.9872 47.786837 6600 - 17000 2412 1032.5851 40.540687 6600 - 18000 2412 919.78138 36.200329 6600 - 19000 2814 1017.0854 35.573349 6600 - 20000 2814 964.17268 41.63371 6600 - 21000 2814 748.30864 44.884418 6600 - 22000 2814 531.66082 40.886555 6600 - 23000 3000 415.96265 35.009259 6600 - 24000 3000 363.92132 18.910655 6600 - 25000 3000 223.50386 24.163325 6600 -Loop time of 75.6189 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 40.9621 (54.1691) -Neigh time (%) = 4.96025 (6.55953) -Comm time (%) = 2.47589 (3.27417) -Outpt time (%) = 0.225462 (0.298155) -Other time (%) = 26.9953 (35.6991) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 675 ave 675 max 675 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13637 ave 13637 max 13637 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13637 -Ave neighs/atom = 4.54567 -Neighbor list builds = 1153 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity chute 26.0 -run 25000 -Memory usage per processor = 7.24008 Mbytes -Step Atoms KinEng RotKEgrn Volume - 25000 3000 223.50386 24.163325 6600 - 26000 3000 116.7995 18.613728 6600 - 27000 3000 122.40388 11.057402 6600 - 28000 3000 231.29589 11.189183 6600 - 29000 3000 394.03717 14.367314 6600 - 30000 3000 647.20427 22.016262 6600 - 31000 3000 908.91364 28.607326 6600 - 32000 3000 1271.4653 30.481316 6600 - 33000 3000 1667.4275 41.693229 6600 - 34000 3000 2165.6715 50.388564 6600 - 35000 3000 2742.9875 52.867314 6600 - 36000 3000 3313.9686 64.802217 6600 - 37000 3000 4043.4311 73.963901 6600 - 38000 3000 4826.4345 82.469868 6600 - 39000 3000 5665.19 95.419726 6600 - 40000 3000 6555.0312 105.12519 6600 - 41000 3000 7541.9934 121.4346 6600 - 42000 3000 8632.6663 129.37799 6600 - 43000 3000 9666.568 132.68521 6600 - 44000 3000 10825.138 153.12413 6600 - 45000 3000 12010.686 165.13241 6600 - 46000 3000 13364.225 184.80686 6600 - 47000 3000 14694.757 196.08109 6600 - 48000 3000 16083.771 220.53678 6600 - 49000 3000 17548.113 228.11249 6600 - 50000 3000 19103.087 244.48465 6600 -Loop time of 155.24 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 93.0545 (59.9425) -Neigh time (%) = 7.81717 (5.03555) -Comm time (%) = 5.47774 (3.52857) -Outpt time (%) = 0.403527 (0.259938) -Other time (%) = 48.4867 (31.2335) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 766 ave 766 max 766 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13994 ave 13994 max 13994 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13994 -Ave neighs/atom = 4.66467 -Neighbor list builds = 833 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.22Jun07.linux.1 b/examples/pour/log.pour.2d.5Oct07.linux.1 similarity index 56% rename from examples/pour/log.pour.2d.22Jun07.linux.1 rename to examples/pour/log.pour.2d.5Oct07.linux.1 index bc958460b2..89a017bc4b 100644 --- a/examples/pour/log.pour.2d.22Jun07.linux.1 +++ b/examples/pour/log.pour.2d.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Pour 2d granular particles into container dimension 2 @@ -23,7 +23,7 @@ pair_style gran/hertzian 2000.0 50.0 0.5 0 timestep 0.001 fix 1 all nve/gran -fix 2 all gravity spherical 90.0 -90.0 +fix 2 all gravity 1.0 spherical 0.0 -180.0 fix xwalls all wall/gran xplane 0 100 50 0 fix ywalls all wall/gran yplane 0 NULL 50 0 @@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 0.320435 Mbytes +Memory usage per processor = 0.378925 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 5000 1000 224 348.20549 0 5000 @@ -51,39 +51,39 @@ Step Atoms KinEng RotKEgrn Volume 6000 448 3240.26 51.002089 5000 7000 672 3375.857 86.854847 5000 8000 672 3218.9668 120.74194 5000 - 9000 672 3042.428 99.125785 5000 - 10000 896 2986.9988 88.590036 5000 - 11000 896 2829.9925 65.792313 5000 - 12000 896 2742.7084 65.819834 5000 - 13000 1000 2708.5986 57.322444 5000 - 14000 1000 2465.496 61.169722 5000 - 15000 1000 2053.8397 61.691032 5000 - 16000 1000 1462.2958 51.138602 5000 - 17000 1000 829.85835 42.214656 5000 - 18000 1000 598.95282 32.11476 5000 - 19000 1000 246.95726 30.259864 5000 - 20000 1000 36.390829 15.37906 5000 - 21000 1000 16.970773 8.7787109 5000 - 22000 1000 11.318963 5.9319445 5000 - 23000 1000 5.8086775 3.5214371 5000 - 24000 1000 4.5594534 2.588639 5000 - 25000 1000 2.1765737 0.75876888 5000 -Loop time of 24.7627 on 1 procs for 25000 steps with 1000 atoms + 9000 672 3042.428 99.125781 5000 + 10000 896 2986.9987 88.589831 5000 + 11000 896 2829.33 66.164478 5000 + 12000 896 2741.8245 63.121028 5000 + 13000 1000 2712.5291 62.754703 5000 + 14000 1000 2476.3302 60.318998 5000 + 15000 1000 2074.2112 55.107868 5000 + 16000 1000 1441.07 57.502968 5000 + 17000 1000 837.81119 47.509652 5000 + 18000 1000 606.38794 34.97416 5000 + 19000 1000 267.8998 34.474186 5000 + 20000 1000 38.669262 19.982355 5000 + 21000 1000 21.342125 11.876372 5000 + 22000 1000 14.57957 5.6091923 5000 + 23000 1000 8.3300727 3.1535324 5000 + 24000 1000 5.3845351 1.4196696 5000 + 25000 1000 3.436019 0.90458586 5000 +Loop time of 7.04834 on 1 procs for 25000 steps with 1000 atoms -Pair time (%) = 9.848 (39.7695) -Neigh time (%) = 1.90215 (7.68151) -Comm time (%) = 0.123851 (0.500152) -Outpt time (%) = 0.407864 (1.64709) -Other time (%) = 12.4808 (50.4017) +Pair time (%) = 3.86725 (54.8675) +Neigh time (%) = 0.377774 (5.35976) +Comm time (%) = 0.0143523 (0.203627) +Outpt time (%) = 0.116994 (1.65988) +Other time (%) = 2.67197 (37.9092) Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2469 ave 2469 max 2469 min +Neighs: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2469 -Ave neighs/atom = 2.469 -Neighbor list builds = 1600 +Total # of neighbors = 2464 +Ave neighs/atom = 2.464 +Neighbor list builds = 1615 Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.22Jun07.liberty.4 b/examples/pour/log.pour.2d.5Oct07.linux.4 similarity index 53% rename from examples/pour/log.pour.2d.22Jun07.liberty.4 rename to examples/pour/log.pour.2d.5Oct07.linux.4 index d2d33d60c5..d977aeaa24 100644 --- a/examples/pour/log.pour.2d.22Jun07.liberty.4 +++ b/examples/pour/log.pour.2d.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Pour 2d granular particles into container dimension 2 @@ -23,7 +23,7 @@ pair_style gran/hertzian 2000.0 50.0 0.5 0 timestep 0.001 fix 1 all nve/gran -fix 2 all gravity spherical 90.0 -90.0 +fix 2 all gravity 1.0 spherical 0.0 -180.0 fix xwalls all wall/gran xplane 0 100 50 0 fix ywalls all wall/gran yplane 0 NULL 50 0 @@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 0.335693 Mbytes +Memory usage per processor = 0.352085 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 5000 1000 224 348.20549 0 5000 @@ -51,39 +51,39 @@ Step Atoms KinEng RotKEgrn Volume 6000 448 3240.26 51.002089 5000 7000 672 3375.857 86.854847 5000 8000 672 3218.9668 120.74194 5000 - 9000 672 3042.428 99.125785 5000 - 10000 896 2986.9988 88.590035 5000 - 11000 896 2829.9982 65.795595 5000 - 12000 896 2742.1752 65.335529 5000 - 13000 1000 2701.7207 61.182084 5000 - 14000 1000 2478.5724 53.465798 5000 - 15000 1000 2079.7846 63.176195 5000 - 16000 1000 1440.481 54.982049 5000 - 17000 1000 809.4817 47.009446 5000 - 18000 1000 588.67412 33.215005 5000 - 19000 1000 259.55248 27.403802 5000 - 20000 1000 39.743003 14.941136 5000 - 21000 1000 20.085002 8.8303457 5000 - 22000 1000 11.861124 6.1014125 5000 - 23000 1000 11.065631 3.3946532 5000 - 24000 1000 5.1323063 2.011498 5000 - 25000 1000 2.6809517 1.3185775 5000 -Loop time of 7.24504 on 4 procs for 25000 steps with 1000 atoms + 9000 672 3042.428 99.125781 5000 + 10000 896 2986.9987 88.589831 5000 + 11000 896 2829.33 66.164478 5000 + 12000 896 2741.8245 63.121034 5000 + 13000 1000 2712.6085 62.756506 5000 + 14000 1000 2481.4123 60.427347 5000 + 15000 1000 2061.8464 56.399834 5000 + 16000 1000 1452.1851 54.458544 5000 + 17000 1000 833.03811 44.980618 5000 + 18000 1000 585.79885 36.672365 5000 + 19000 1000 276.7811 30.881939 5000 + 20000 1000 30.566489 17.571585 5000 + 21000 1000 18.21801 9.3358364 5000 + 22000 1000 11.354764 5.1520478 5000 + 23000 1000 7.4178622 2.1905651 5000 + 24000 1000 4.6531861 1.0674461 5000 + 25000 1000 2.6666049 0.68062336 5000 +Loop time of 9.62136 on 4 procs for 25000 steps with 1000 atoms -Pair time (%) = 1.30585 (18.024) -Neigh time (%) = 0.24281 (3.35139) -Comm time (%) = 1.61472 (22.2872) -Outpt time (%) = 0.187656 (2.59012) -Other time (%) = 3.89401 (53.7472) +Pair time (%) = 0.98827 (10.2716) +Neigh time (%) = 0.0966545 (1.00458) +Comm time (%) = 4.10397 (42.6548) +Outpt time (%) = 0.137718 (1.43137) +Other time (%) = 4.29474 (44.6376) -Nlocal: 250 ave 501 max 0 min +Nlocal: 250 ave 503 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5.75 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 620 ave 1246 max 0 min +Nghost: 6.25 ave 13 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 621.75 ave 1244 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 2480 -Ave neighs/atom = 2.48 -Neighbor list builds = 1606 +Total # of neighbors = 2487 +Ave neighs/atom = 2.487 +Neighbor list builds = 1607 Dangerous builds = 0 diff --git a/examples/pour/log.pour.5Oct07.linux.1 b/examples/pour/log.pour.5Oct07.linux.1 new file mode 100644 index 0000000000..3ca17e9d92 --- /dev/null +++ b/examples/pour/log.pour.5Oct07.linux.1 @@ -0,0 +1,136 @@ +LAMMPS (5 Oct 2007) +# Pour granular particles into chute container, then induce flow + +atom_style granular +boundary p p fm +newton off + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 1 by 1 by 1 processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/history 2000.0 50.0 0.5 0 +timestep 0.001 + +fix 1 all nve/gran +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +thermo_style granular +thermo 1000 +thermo_modify lost ignore +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 0.527641 Mbytes +Step Atoms KinEng RotKEgrn Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1424.6738 13.243803 6600 + 4000 804 1725.9135 47.193854 6600 + 5000 804 1605.9404 61.336034 6600 + 6000 804 1364.6108 67.554058 6600 + 7000 1206 1511.4113 74.376707 6600 + 8000 1206 1418.913 57.671895 6600 + 9000 1206 1255.7489 48.517269 6600 + 10000 1608 1395.1949 50.233076 6600 + 11000 1608 1231.4271 49.441618 6600 + 12000 1608 1178.1027 41.300781 6600 + 13000 2010 1318.0975 45.154764 6600 + 14000 2010 1168.906 45.046369 6600 + 15000 2010 991.83164 47.199522 6600 + 16000 2412 1030.5908 42.172928 6600 + 17000 2412 1040.764 42.35251 6600 + 18000 2412 915.48473 38.944011 6600 + 19000 2814 1004.7982 37.785123 6600 + 20000 2814 943.31525 40.195691 6600 + 21000 2814 775.08206 46.791635 6600 + 22000 2814 506.44822 40.426627 6600 + 23000 3000 422.1483 32.45423 6600 + 24000 3000 365.17401 21.632169 6600 + 25000 3000 220.87181 24.123943 6600 +Loop time of 20.8015 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 13.5293 (65.04) +Neigh time (%) = 1.7355 (8.34312) +Comm time (%) = 0.362958 (1.74487) +Outpt time (%) = 0.0653119 (0.313977) +Other time (%) = 5.10844 (24.5581) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 676 ave 676 max 676 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13442 ave 13442 max 13442 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13442 +Ave neighs/atom = 4.48067 +Neighbor list builds = 1152 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 7.69842 Mbytes +Step Atoms KinEng RotKEgrn Volume + 25000 3000 220.87181 24.123943 6600 + 26000 3000 108.79862 20.458515 6600 + 27000 3000 112.95727 12.664104 6600 + 28000 3000 215.54144 11.782398 6600 + 29000 3000 371.54504 14.420759 6600 + 30000 3000 566.41521 19.512827 6600 + 31000 3000 806.02711 27.02433 6600 + 32000 3000 1120.8523 29.184297 6600 + 33000 3000 1463.1136 39.128552 6600 + 34000 3000 1891.5244 40.587604 6600 + 35000 3000 2385.1262 50.786058 6600 + 36000 3000 3032.2477 61.683546 6600 + 37000 3000 3641.4351 73.734062 6600 + 38000 3000 4437.2989 80.156198 6600 + 39000 3000 5121.4213 91.975359 6600 + 40000 3000 6104.1682 107.37087 6600 + 41000 3000 7037.7666 111.54587 6600 + 42000 3000 8098.2378 127.03506 6600 + 43000 3000 9264.5588 136.68653 6600 + 44000 3000 10435.983 166.01939 6600 + 45000 3000 11791.776 174.23082 6600 + 46000 3000 13107.257 187.32711 6600 + 47000 3000 14573.417 198.76957 6600 + 48000 3000 16081.514 219.64212 6600 + 49000 3000 17731.002 236.51098 6600 + 50000 3000 19431.348 255.96964 6600 +Loop time of 40.1159 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 28.4889 (71.0164) +Neigh time (%) = 2.6353 (6.56922) +Comm time (%) = 0.760837 (1.8966) +Outpt time (%) = 0.104815 (0.261282) +Other time (%) = 8.12609 (20.2565) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 760 ave 760 max 760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14061 ave 14061 max 14061 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14061 +Ave neighs/atom = 4.687 +Neighbor list builds = 826 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.5Oct07.linux.4 b/examples/pour/log.pour.5Oct07.linux.4 new file mode 100644 index 0000000000..a55f291299 --- /dev/null +++ b/examples/pour/log.pour.5Oct07.linux.4 @@ -0,0 +1,136 @@ +LAMMPS (5 Oct 2007) +# Pour granular particles into chute container, then induce flow + +atom_style granular +boundary p p fm +newton off + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 2 by 2 by 1 processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/history 2000.0 50.0 0.5 0 +timestep 0.001 + +fix 1 all nve/gran +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +thermo_style granular +thermo 1000 +thermo_modify lost ignore +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 0.402763 Mbytes +Step Atoms KinEng RotKEgrn Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1424.6738 13.243803 6600 + 4000 804 1725.4319 47.250762 6600 + 5000 804 1605.2015 60.084404 6600 + 6000 804 1371.3425 69.247899 6600 + 7000 1206 1524.3574 74.071529 6600 + 8000 1206 1418.8999 60.727347 6600 + 9000 1206 1258.0064 51.943448 6600 + 10000 1608 1391.6571 50.505619 6600 + 11000 1608 1232.8265 50.877674 6600 + 12000 1608 1195.2804 46.358334 6600 + 13000 2010 1315.8232 49.633638 6600 + 14000 2010 1171.0007 43.965336 6600 + 15000 2010 984.42685 42.714353 6600 + 16000 2412 1028.8418 41.732668 6600 + 17000 2412 1016.9257 44.039977 6600 + 18000 2412 911.33181 36.804113 6600 + 19000 2814 1002.0117 38.864202 6600 + 20000 2814 960.38825 45.167894 6600 + 21000 2814 747.55191 45.970768 6600 + 22000 2814 523.67155 43.946925 6600 + 23000 3000 438.80433 35.866677 6600 + 24000 3000 350.60693 23.380222 6600 + 25000 3000 232.00186 22.76523 6600 +Loop time of 12.1254 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 3.55275 (29.3002) +Neigh time (%) = 0.425442 (3.50869) +Comm time (%) = 4.28617 (35.3488) +Outpt time (%) = 0.0881629 (0.727095) +Other time (%) = 3.77284 (31.1152) + +Nlocal: 750 ave 763 max 730 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 393.25 ave 404 max 387 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 3584.25 ave 3654 max 3500 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 14337 +Ave neighs/atom = 4.779 +Neighbor list builds = 1151 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 7.16248 Mbytes +Step Atoms KinEng RotKEgrn Volume + 25000 3000 232.00186 22.76523 6600 + 26000 3000 106.03482 19.110968 6600 + 27000 3000 117.35702 11.863221 6600 + 28000 3000 210.16302 11.734546 6600 + 29000 3000 364.51031 13.978019 6600 + 30000 3000 615.67035 19.096214 6600 + 31000 3000 903.47015 29.320372 6600 + 32000 3000 1251.3923 32.674763 6600 + 33000 3000 1705.6441 43.39215 6600 + 34000 3000 2196.1688 50.259234 6600 + 35000 3000 2774.3046 56.750935 6600 + 36000 3000 3390.0639 66.826889 6600 + 37000 3000 4108.0306 80.340967 6600 + 38000 3000 4931.8421 82.362753 6600 + 39000 3000 5798.3775 99.330342 6600 + 40000 3000 6729.1245 110.92274 6600 + 41000 3000 7780.6383 123.43956 6600 + 42000 3000 8927.2592 135.00244 6600 + 43000 3000 10032.341 144.35759 6600 + 44000 3000 11220.512 163.73946 6600 + 45000 3000 12527.526 182.56044 6600 + 46000 3000 14021.788 208.42883 6600 + 47000 3000 15724.627 221.7706 6600 + 48000 3000 17394.628 231.95039 6600 + 49000 3000 19056.668 255.27889 6600 + 50000 3000 20908.007 287.26263 6600 +Loop time of 18.123 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 7.73321 (42.6708) +Neigh time (%) = 0.679242 (3.74796) +Comm time (%) = 4.89283 (26.998) +Outpt time (%) = 0.131401 (0.72505) +Other time (%) = 4.68628 (25.8583) + +Nlocal: 750 ave 760 max 743 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 406 ave 408 max 402 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 3714 ave 3765 max 3659 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 14856 +Ave neighs/atom = 4.952 +Neighbor list builds = 850 +Dangerous builds = 0 diff --git a/examples/rigid/log.rigid.22Jun07.linux.1 b/examples/rigid/log.rigid.5Oct07.linux.1 similarity index 90% rename from examples/rigid/log.rigid.22Jun07.linux.1 rename to examples/rigid/log.rigid.5Oct07.linux.1 index c8f3add517..3ee5135acd 100644 --- a/examples/rigid/log.rigid.22Jun07.linux.1 +++ b/examples/rigid/log.rigid.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.50411 Mbytes +Memory usage per processor = 1.43563 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -136,8 +136,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722836e-05 0 5269.5046 14.510657 - 2650 16733.017 1.7051479 0 5269.5067 14.596295 + 2600 16738.427 -7.9722862e-05 0 5269.5046 14.510657 + 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -145,21 +145,21 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419352 0 5269.476 14.870305 + 3050 16715.332 7.2419351 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 - 3250 16734.374 1.2554429 0 5269.4841 11.963561 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 3300 16732.156 1.9585967 0 5269.4893 12.234024 3350 16738.655 -0.079693236 0 5269.497 12.092757 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.8460621 0 5269.4737 12.389816 + 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 - 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934368 0 5269.4889 12.025288 - 3750 16737.731 0.20706558 0 5269.4927 12.061948 + 3650 16738.808 -0.13663195 0 5269.4882 12.027009 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706556 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 @@ -202,7 +202,7 @@ Step Temp E_pair E_mol TotEng Press 5750 16738.544 -0.033973429 0 5269.5077 12.011261 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 5850 16738.451 0 0 5269.5123 12.011709 - 5900 16738.451 -0.0002211587 0 5269.5122 12.011687 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 6000 16738.452 0 0 5269.5128 12.011688 6050 16738.453 0 0 5269.513 12.011702 @@ -253,10 +253,10 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690665 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.0003969066 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646801 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 - 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 + 8600 16738.474 -0.00076532814 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 8700 16738.475 0 0 5269.5199 12.011715 8750 16738.475 0 0 5269.52 12.011732 @@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652435 0 5269.5216 12.011692 + 9500 16738.481 -0.00037652441 0 5269.5216 12.011692 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 - 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.1355012 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270518 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 + 9600 16738.549 -0.026814371 0 5269.5163 12.011415 + 9650 16738.765 -0.10191524 0 5269.5092 12.011013 + 9700 16735.041 1.0589895 0 5269.4979 12.062708 + 9750 16738.013 0.13550067 0 5269.5101 11.407245 + 9800 16738.512 -0.011620329 0 5269.5201 11.394973 + 9850 16738.489 -0.00067270563 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984585 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.92229 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.238152 on 1 procs for 10000 steps with 81 atoms -Pair time (%) = 0.079705 (8.64208) -Neigh time (%) = 0.123638 (13.4055) -Comm time (%) = 0.108608 (11.7759) -Outpt time (%) = 0.176786 (19.1682) -Other time (%) = 0.433553 (47.0083) +Pair time (%) = 0.0150669 (6.32658) +Neigh time (%) = 0.0412273 (17.3114) +Comm time (%) = 0.0171158 (7.18694) +Outpt time (%) = 0.0322838 (13.556) +Other time (%) = 0.132458 (55.6191) Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/rigid/log.rigid.22Jun07.liberty.4 b/examples/rigid/log.rigid.5Oct07.linux.4 similarity index 91% rename from examples/rigid/log.rigid.22Jun07.liberty.4 rename to examples/rigid/log.rigid.5Oct07.linux.4 index eb6f35203c..65bba82fbb 100644 --- a/examples/rigid/log.rigid.22Jun07.liberty.4 +++ b/examples/rigid/log.rigid.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.41797 Mbytes +Memory usage per processor = 1.24703 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -136,7 +136,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722842e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722858e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -149,17 +149,17 @@ Step Temp E_pair E_mol TotEng Press 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 - 3250 16734.374 1.2554429 0 5269.4841 11.963561 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 3300 16732.156 1.9585967 0 5269.4893 12.234024 3350 16738.655 -0.079693236 0 5269.497 12.092757 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.8460621 0 5269.4737 12.389816 + 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 - 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934368 0 5269.4889 12.025288 - 3750 16737.731 0.20706558 0 5269.4927 12.061948 + 3650 16738.808 -0.13663195 0 5269.4882 12.027009 + 3700 16738.602 -0.070934366 0 5269.4889 12.025288 + 3750 16737.731 0.20706556 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 @@ -202,7 +202,7 @@ Step Temp E_pair E_mol TotEng Press 5750 16738.544 -0.033973429 0 5269.5077 12.011261 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 5850 16738.451 0 0 5269.5123 12.011709 - 5900 16738.451 -0.0002211587 0 5269.5122 12.011687 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 6000 16738.452 0 0 5269.5128 12.011688 6050 16738.453 0 0 5269.513 12.011702 @@ -253,10 +253,10 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 - 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 - 8600 16738.474 -0.00076532812 0 5269.5189 12.011681 + 8450 16738.473 -0.00039690659 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646801 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.01162 + 8600 16738.474 -0.00076532815 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 8700 16738.475 0 0 5269.5199 12.011715 8750 16738.475 0 0 5269.52 12.011732 @@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 - 9600 16738.549 -0.02681437 0 5269.5163 12.011415 - 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.058989 0 5269.4979 12.062708 - 9750 16738.013 0.1355011 0 5269.5101 11.407245 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270524 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984559 0 5269.5242 11.395085 + 9500 16738.481 -0.00037652443 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 + 9600 16738.549 -0.026814373 0 5269.5163 12.011415 + 9650 16738.765 -0.10191524 0 5269.5092 12.011013 + 9700 16735.041 1.0589901 0 5269.4979 12.062708 + 9750 16738.013 0.13550062 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394973 + 9850 16738.489 -0.00067270547 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984583 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 1.84118 on 4 procs for 10000 steps with 81 atoms +Loop time of 3.81069 on 4 procs for 10000 steps with 81 atoms -Pair time (%) = 0.0128225 (0.696429) -Neigh time (%) = 0.0221436 (1.20268) -Comm time (%) = 1.1992 (65.1324) -Outpt time (%) = 0.0962372 (5.22693) -Other time (%) = 0.510773 (27.7416) +Pair time (%) = 0.0082444 (0.216349) +Neigh time (%) = 0.016715 (0.438635) +Comm time (%) = 2.8372 (74.4536) +Outpt time (%) = 0.140581 (3.68912) +Other time (%) = 0.807955 (21.2023) Nlocal: 20.25 ave 38 max 3 min Histogram: 1 0 1 0 0 0 1 0 0 1 diff --git a/examples/rigid/log.rigid.poems.22Jun07.liberty.4 b/examples/rigid/log.rigid.poems.22Jun07.liberty.4 deleted file mode 100644 index 9d9e853858..0000000000 --- a/examples/rigid/log.rigid.poems.22Jun07.liberty.4 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (22 June 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.49443 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384276 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184718 - 1150 20849.582 206.01695 0 3680.9472 -0.86699164 - 1200 21815.003 45.317416 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064076 - 1300 20780.781 217.36505 0 3680.8286 6.0538621 - 1350 20558.972 254.3648 0 3680.8601 -3.6773984 - 1400 21485.029 99.812952 0 3680.6511 -16.185471 - 1450 21771.108 52.159597 0 3680.6775 -2.4756679 - 1500 21520.948 93.503946 0 3680.3286 2.1023577 - 1550 21351.418 121.68139 0 3680.2511 5.5159972 - 1600 20778.805 216.92173 0 3680.0559 15.089183 - 1650 21477.639 100.21821 0 3679.8247 -1.1045931 - 1700 18501.343 596.4785 0 3680.0357 -15.679631 - 1750 18563.643 587.3477 0 3681.2882 33.53217 - 1800 19110.189 494.82277 0 3679.8543 18.024037 - 1850 21364.196 119.23462 0 3679.9339 2.529149 - 1900 20146.64 322.14631 0 3679.9197 5.7311673 - 1950 20692.671 231.25338 0 3680.0319 4.2977687 - 2000 20943.903 189.11238 0 3679.7629 -22.645639 - 2050 19668.148 401.81475 0 3679.8394 3.6256063 - 2100 20280.572 299.73979 0 3679.8351 7.4809366 - 2150 19182.127 483.47805 0 3680.4992 22.615355 - 2200 21299.767 130.77158 0 3680.7327 4.7114063 - 2250 20487.762 266.50325 0 3681.1302 -8.6408345 - 2300 18655.048 571.92772 0 3681.1023 -5.266975 - 2350 21512.632 95.763771 0 3681.2025 -9.3526622 - 2400 21467.744 103.31997 0 3681.2773 -29.599491 - 2450 20097.033 332.78544 0 3682.291 35.886632 - 2500 20761.514 222.1498 0 3682.4021 -12.52654 - 2550 20410.179 280.57555 0 3682.272 -22.280218 - 2600 21469.95 103.95758 0 3682.2826 -10.039024 - 2650 20711.858 230.38535 0 3682.3616 5.3554349 - 2700 18584.052 585.19766 0 3682.5397 21.807604 - 2750 20511.368 263.53176 0 3682.0931 -4.7085799 - 2800 20592.991 249.9677 0 3682.1328 -6.5329985 - 2850 17078.939 835.43473 0 3681.9245 16.780854 - 2900 19704.624 397.94471 0 3682.0488 -0.87435077 - 2950 19282.968 468.43149 0 3682.2595 7.0271622 - 3000 20552.037 256.84085 0 3682.1804 -2.9282943 - 3050 20934.711 193.08576 0 3682.2043 3.8942358 - 3100 21703.768 64.8113 0 3682.106 0.063237279 - 3150 18722.82 561.7019 0 3682.172 -1.4520091 - 3200 18284.044 634.53317 0 3681.8739 6.3415584 - 3250 21255.255 139.48628 0 3682.0288 2.6455564 - 3300 20558.956 255.77083 0 3682.2636 -3.9152408 - 3350 20373.309 286.62048 0 3682.1719 4.5400971 - 3400 20618.175 245.81811 0 3682.1806 5.7100283 - 3450 19473.455 436.70128 0 3682.2771 11.870427 - 3500 18903.565 531.91776 0 3682.5119 -9.3476901 - 3550 21030.252 177.18619 0 3682.2282 -14.260278 - 3600 19942.611 357.98433 0 3681.7528 11.183792 - 3650 20388.541 283.86156 0 3681.9518 -8.2736257 - 3700 20724.985 226.58383 0 3680.748 -13.429981 - 3750 21586.121 84.456333 0 3682.1432 -2.7515188 - 3800 21478.159 102.70951 0 3682.4027 -2.5874121 - 3850 18107.437 665.11995 0 3683.0262 11.062091 - 3900 19602.682 415.48105 0 3682.5947 17.867347 - 3950 19208.319 480.73213 0 3682.1186 0.55405471 - 4000 20700.944 232.01332 0 3682.1706 4.2790356 - 4050 18241.028 641.65227 0 3681.8236 14.819974 - 4100 16330.098 961.03753 0 3682.7206 -8.1781858 - 4150 20507.949 263.34806 0 3681.3396 -5.2032219 - 4200 21620.592 79.051795 0 3682.4838 -11.796063 - 4250 20841.315 209.02052 0 3682.573 -5.781042 - 4300 21378.616 119.44038 0 3682.5431 -3.0055326 - 4350 21391.4 116.89963 0 3682.133 1.2620601 - 4400 20092.07 333.32793 0 3682.0062 11.429014 - 4450 19315.512 461.83055 0 3681.0825 1.3462703 - 4500 20839.628 208.21416 0 3681.4855 4.709479 - 4550 14522.388 1263.1063 0 3683.5043 -20.816537 - 4600 21284.581 134.21556 0 3681.6457 -4.8183612 - 4650 20126.198 327.1439 0 3681.5103 -5.5395838 - 4700 21764.236 54.44036 0 3681.813 3.4863656 - 4750 21095.836 165.90339 0 3681.876 6.1541649 - 4800 20619.747 245.94729 0 3682.5718 2.5595916 - 4850 20763.177 222.12286 0 3682.6523 -8.6266804 - 4900 20537.14 259.67462 0 3682.5313 -15.421035 - 4950 21422.584 112.253 0 3682.6837 -1.4727022 - 5000 16257.411 972.68578 0 3682.2542 2.3147962 - 5050 19857.171 373.56369 0 3683.0922 -15.300375 - 5100 15635.264 1076.6903 0 3682.5676 36.8946 - 5150 21553.911 90.645813 0 3682.9642 1.5400926 - 5200 21559.956 89.704166 0 3683.0302 2.0981184 - 5250 19117.968 496.85067 0 3683.1787 29.282193 - 5300 21330.342 127.91971 0 3682.9767 2.4699055 - 5350 21829.625 44.595903 0 3682.8667 -11.606558 - 5400 21789.041 51.183465 0 3682.6902 -3.8674971 - 5450 19143.18 491.7975 0 3682.3275 -0.6880826 - 5500 19773.011 386.55132 0 3682.0532 -0.39276859 - 5550 21170.746 153.72971 0 3682.1873 -0.039885143 - 5600 20634.546 243.05851 0 3682.1496 -10.510731 - 5650 18940.14 525.80138 0 3682.4913 -8.4026702 - 5700 18137.059 658.45807 0 3681.3012 1.8086854 - 5750 18402.492 614.81681 0 3681.8988 18.121726 - 5800 15725.316 1060.3153 0 3681.2013 32.3919 - 5850 21350.969 122.71085 0 3681.2057 1.6244497 - 5900 20596.373 248.09794 0 3680.8268 -10.287271 - 5950 19586.195 416.65918 0 3681.0251 7.1327258 - 6000 20566.394 252.63425 0 3680.3666 9.3309712 - 6050 18063.299 667.31886 0 3677.8687 -10.246241 - 6100 17305.121 797.2545 0 3681.4414 14.554146 - 6150 19696.433 395.50284 0 3678.2416 4.1990406 - 6200 20908.19 195.69314 0 3680.3915 -9.0297611 - 6250 20767.885 219.35847 0 3680.6727 -5.4239147 - 6300 20271.076 302.48547 0 3680.9981 7.5881011 - 6350 21510.748 96.348849 0 3681.4736 -0.28663642 - 6400 21731.982 60.504382 0 3682.5014 -3.5673143 - 6450 19495.709 434.28569 0 3683.5706 4.7979099 - 6500 18668.623 571.92754 0 3683.3647 1.5185672 - 6550 16004.711 1016.2903 0 3683.7422 8.1972253 - 6600 20629.015 244.44595 0 3682.615 3.8351386 - 6650 21647.055 75.493996 0 3683.3365 -0.10989704 - 6700 19793.226 384.41402 0 3683.2851 7.7597696 - 6750 20441.55 275.94512 0 3682.8702 3.6110747 - 6800 21623.66 79.350309 0 3683.2936 -6.3458991 - 6850 21644.786 75.922535 0 3683.3869 -22.166786 - 6900 18150.965 657.76117 0 3682.9219 -14.903565 - 6950 21192.162 150.83369 0 3682.8607 -7.6579085 - 7000 20481.657 268.91866 0 3682.5281 -10.728925 - 7050 19265.165 471.58584 0 3682.4467 -3.1547895 - 7100 20241.165 308.92052 0 3682.4479 10.770847 - 7150 20883.514 201.92495 0 3682.5106 12.276271 - 7200 20675.066 236.51208 0 3682.3564 4.0653811 - 7250 21464.099 105.01329 0 3682.3631 -4.2891409 - 7300 19279.539 469.63353 0 3682.89 19.415276 - 7350 20266.489 304.68631 0 3682.4344 -0.15439874 - 7400 18978.717 519.39579 0 3682.5153 19.185958 - 7450 20816.852 213.20924 0 3682.6845 18.435432 - 7500 20655.662 240.16805 0 3682.7785 -4.4996568 - 7550 19061.292 506.0418 0 3682.9238 -1.7545473 - 7600 20564.235 255.25251 0 3682.625 -5.3903401 - 7650 21273.693 137.41485 0 3683.0303 -6.9034645 - 7700 20999.106 183.2458 0 3683.0968 -5.9941062 - 7750 18886.194 534.2212 0 3681.9202 5.9891004 - 7800 20327.925 294.85306 0 3682.8405 -2.5902629 - 7850 19533.408 427.77688 0 3683.3448 -4.9977086 - 7900 20973.609 187.37509 0 3682.9765 0.11759117 - 7950 18164.635 654.02996 0 3681.4691 16.402128 - 8000 20938.276 193.48738 0 3683.2 -5.9311301 - 8050 20819.498 213.21616 0 3683.1324 1.3392987 - 8100 19553.561 424.27379 0 3683.2006 -2.5040641 - 8150 17524.659 759.26187 0 3680.0384 -37.279253 - 8200 21104.916 165.88837 0 3683.3744 -3.8952964 - 8250 19614.453 414.27984 0 3683.3553 -2.9352541 - 8300 13365.081 1457.0212 0 3684.5347 100.4608 - 8350 20920.925 197.0494 0 3683.8702 -11.661629 - 8400 19724.857 396.41163 0 3683.8878 0.74045509 - 8450 21751.144 58.967512 0 3684.1583 -4.095218 - 8500 21283.998 136.40954 0 3683.7425 -5.4781843 - 8550 19255.08 474.01022 0 3683.1903 0.61248835 - 8600 20786.099 219.06078 0 3683.4107 9.7864578 - 8650 20801.493 216.74923 0 3683.6647 7.1280503 - 8700 19893.433 368.11056 0 3683.6827 -9.5312543 - 8750 21072.739 171.47966 0 3683.6028 -17.222136 - 8800 18791.068 551.89466 0 3683.7394 -13.425301 - 8850 20323.723 296.58355 0 3683.8708 1.2544121 - 8900 19160.522 487.13728 0 3680.5575 7.5449432 - 8950 20247.9 309.46468 0 3684.1146 -11.397923 - 9000 20721.089 230.36979 0 3683.8846 11.354348 - 9050 21798.873 51.104409 0 3684.25 -9.645863 - 9100 21093.423 168.78605 0 3684.3565 -1.2127948 - 9150 20954.177 191.65626 0 3684.0191 0.61911701 - 9200 17054.376 842.546 0 3684.942 41.714389 - 9250 19253.515 475.58375 0 3684.5029 13.186069 - 9300 21681.124 71.036838 0 3684.5575 -4.139581 - 9350 21796.739 51.725799 0 3684.5157 -8.5902286 - 9400 21631.679 79.362722 0 3684.6425 -8.7541514 - 9450 18537.758 595.38459 0 3685.011 -6.2719267 - 9500 17152.352 824.77642 0 3683.5018 46.593524 - 9550 20928.938 196.82808 0 3684.9843 -1.5521829 - 9600 15991.62 1020.98 0 3686.25 -3.8314742 - 9650 19629.68 414.15513 0 3685.7685 32.867017 - 9700 20900.569 201.75492 0 3685.183 6.1694301 - 9750 17072.588 841.426 0 3686.8573 -4.0468499 - 9800 21939.049 29.032402 0 3685.5406 -9.1896877 - 9850 21261.674 141.7745 0 3685.3869 -13.02325 - 9900 19393.195 452.88226 0 3685.0814 1.4304574 - 9950 17226.824 814.05288 0 3685.1902 19.353254 - 10000 20630.15 245.97222 0 3684.3306 0.61583151 -Loop time of 16.3618 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.125099 (0.764576) -Neigh time (%) = 0.0542815 (0.331757) -Comm time (%) = 1.68193 (10.2796) -Outpt time (%) = 0.102797 (0.628274) -Other time (%) = 14.3977 (87.9958) - -Nlocal: 20.25 ave 74 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 42 ave 90 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 211.25 ave 769 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 845 -Ave neighs/atom = 10.4321 -Neighbor list builds = 991 -Dangerous builds = 929 diff --git a/examples/rigid/log.rigid.poems.22Jun07.linux.1 b/examples/rigid/log.rigid.poems.22Jun07.linux.1 deleted file mode 100644 index 75408c263e..0000000000 --- a/examples/rigid/log.rigid.poems.22Jun07.linux.1 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (22 June 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.58102 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699156 - 1200 21815.003 45.317415 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064077 - 1300 20780.781 217.36506 0 3680.8286 6.053862 - 1350 20558.972 254.36481 0 3680.8601 -3.6773966 - 1400 21485.029 99.812935 0 3680.6511 -16.185472 - 1450 21771.107 52.159605 0 3680.6775 -2.4756675 - 1500 21520.948 93.503934 0 3680.3286 2.1023577 - 1550 21351.418 121.68138 0 3680.2511 5.5159957 - 1600 20778.805 216.92176 0 3680.0559 15.089186 - 1650 21477.638 100.2183 0 3679.8247 -1.1045812 - 1700 18501.341 596.47889 0 3680.0357 -15.67966 - 1750 18563.642 587.34786 0 3681.2882 33.532195 - 1800 19110.187 494.82315 0 3679.8543 18.024044 - 1850 21364.193 119.2351 0 3679.9339 2.5291255 - 1900 20146.632 322.14766 0 3679.9197 5.7312569 - 1950 20692.671 231.25335 0 3680.0319 4.2977718 - 2000 20943.904 189.1123 0 3679.7629 -22.645328 - 2050 19668.094 401.82367 0 3679.8394 3.625351 - 2100 20280.495 299.75279 0 3679.8352 7.4808501 - 2150 19181.964 483.50484 0 3680.4989 22.618437 - 2200 21300.002 130.73207 0 3680.7324 4.7107204 - 2250 20487.278 266.58364 0 3681.13 -8.6436788 - 2300 18653.922 572.11506 0 3681.102 -5.2650803 - 2350 21513.162 95.675284 0 3681.2022 -9.358275 - 2400 21466.87 103.46516 0 3681.2768 -29.576898 - 2450 20098.852 332.48096 0 3682.2896 35.802574 - 2500 20763.224 221.86356 0 3682.401 -12.492465 - 2550 20425.308 278.04709 0 3682.265 -22.360414 - 2600 21467.742 104.32441 0 3682.2815 -10.062558 - 2650 20774.17 220.00066 0 3682.3623 5.2193436 - 2700 18569.233 587.73881 0 3682.6109 22.145192 - 2750 20654.466 239.78519 0 3682.1961 -6.9106068 - 2800 20814.792 213.06343 0 3682.1954 -6.9316614 - 2850 16353.471 956.9648 0 3682.5433 34.229058 - 2900 19519.089 429.00752 0 3682.189 8.7072031 - 2950 20171.665 320.18684 0 3682.1309 2.7223515 - 3000 20470.108 270.26106 0 3681.9457 -8.2674499 - 3050 20359.511 288.83368 0 3682.0856 -4.69092 - 3100 19856.099 372.69336 0 3682.0432 9.3653131 - 3150 20561.401 254.89391 0 3681.794 6.7807193 - 3200 18974.717 519.59328 0 3682.0462 14.028207 - 3250 17201.03 816.05668 0 3682.895 30.827229 - 3300 21032.748 176.57229 0 3682.0304 -8.8776478 - 3350 17299.203 798.82174 0 3682.0222 -6.5474977 - 3400 16871.128 870.67484 0 3682.5295 -23.235008 - 3450 19319.303 462.06051 0 3681.9443 -11.811901 - 3500 17860.126 705.48294 0 3682.1705 -15.992033 - 3550 21874.357 36.186306 0 3681.9124 -2.4098493 - 3600 21393.595 116.22067 0 3681.8199 -10.262929 - 3650 20544.718 257.71089 0 3681.8306 0.55484185 - 3700 20330.417 293.63761 0 3682.0404 16.661746 - 3750 21244.461 141.09081 0 3681.8343 4.9615754 - 3800 19958.592 355.64853 0 3682.0806 13.979713 - 3850 21497.423 98.927167 0 3681.8309 -6.621684 - 3900 21769.359 53.67612 0 3681.9026 -1.926207 - 3950 19975.772 352.52452 0 3681.8198 9.245817 - 4000 21113.483 163.03078 0 3681.9446 2.7569744 - 4050 19709.067 397.27579 0 3682.1202 -3.0811456 - 4100 21815.578 46.077634 0 3682.0073 -12.520188 - 4150 21642.428 74.997052 0 3682.0685 -1.1460009 - 4200 19928.01 360.19492 0 3681.53 8.857095 - 4250 17863.117 703.82283 0 3681.009 33.346649 - 4300 20382.848 284.9686 0 3682.1099 -7.0563493 - 4350 21589.546 83.691599 0 3681.9492 -6.3466935 - 4400 21561.341 88.259907 0 3681.8167 -0.05858595 - 4450 19016.303 512.39829 0 3681.7821 43.125503 - 4500 20065.798 337.40858 0 3681.7083 1.7677159 - 4550 19263.771 471.03594 0 3681.6644 -23.462523 - 4600 20845.688 207.74162 0 3682.023 0.16598388 - 4650 19646.643 407.84353 0 3682.2841 11.884842 - 4700 20692.329 233.43094 0 3682.1524 -14.265029 - 4750 17999.182 682.2895 0 3682.1531 -25.09426 - 4800 20585.117 251.43776 0 3682.2906 10.111397 - 4850 19368.488 453.98051 0 3682.0618 6.199069 - 4900 20416.868 279.66263 0 3682.474 7.5050136 - 4950 21376.045 119.55597 0 3682.2302 -9.6343892 - 5000 21346.337 124.42913 0 3682.1519 -3.6930357 - 5050 19787.72 384.70087 0 3682.6542 -5.855159 - 5100 20440.061 275.27592 0 3681.9528 1.7528745 - 5150 15625.189 1079.1543 0 3683.3525 19.539205 - 5200 20308.779 297.80498 0 3682.6014 8.9223119 - 5250 21044.849 175.43646 0 3682.9113 5.2785373 - 5300 20543.584 258.744 0 3682.6747 1.2007699 - 5350 21171.39 154.69163 0 3683.2566 -12.896011 - 5400 19626.405 409.45045 0 3680.518 16.150799 - 5450 20550.071 258.26489 0 3683.2766 -21.262685 - 5500 19104.84 499.01387 0 3683.1539 11.949545 - 5550 19559.267 422.41448 0 3682.2923 3.8829356 - 5600 20044.332 342.61709 0 3683.3391 -1.7700503 - 5650 21953.27 25.016694 0 3683.8951 -22.754979 - 5700 21639.986 77.352619 0 3684.017 -15.578393 - 5750 21144.414 159.81932 0 3683.8884 -9.0956708 - 5800 19267.59 472.68582 0 3683.9509 12.517057 - 5850 21221.184 146.53726 0 3683.4012 -0.35975116 - 5900 21141.226 159.83342 0 3683.371 0.79471018 - 5950 20417.806 280.84037 0 3683.808 -4.380384 - 6000 15946.467 1025.7528 0 3683.4973 -2.9233738 - 6050 20307.785 299.10545 0 3683.7362 -7.6865743 - 6100 18110.389 663.98174 0 3682.3799 4.1591862 - 6150 19958.364 357.9562 0 3684.3502 0.64161306 - 6200 18283.091 637.04273 0 3684.2246 1.3409324 - 6250 17081.956 837.9693 0 3684.962 -6.7113704 - 6300 21382.883 120.98513 0 3684.7989 -13.987822 - 6350 19952.702 359.01391 0 3684.4642 6.3550454 - 6400 20832.557 212.50673 0 3684.5995 -1.5787609 - 6450 18646.002 577.10671 0 3684.7738 7.7299342 - 6500 18261.033 641.30218 0 3684.8076 17.386854 - 6550 18426.877 613.53329 0 3684.6794 -3.3462219 - 6600 20349.993 293.18762 0 3684.8531 -12.422327 - 6650 21112.2 166.06059 0 3684.7606 -6.7451773 - 6700 20046.245 343.52129 0 3684.5621 -4.0057021 - 6750 20834.1 212.52233 0 3684.8724 -1.5556583 - 6800 21150.619 159.68754 0 3684.7908 -1.5850612 - 6850 20008.249 350.12255 0 3684.8308 6.4872768 - 6900 18654.888 575.51473 0 3684.6627 -17.992304 - 6950 19708.289 400.17932 0 3684.8942 7.0106327 - 7000 20437.426 278.17876 0 3684.4164 6.2019137 - 7050 19604.082 416.96446 0 3684.3114 -3.924055 - 7100 18301.87 633.03111 0 3683.3428 19.029745 - 7150 18558.782 591.49191 0 3684.6222 25.690348 - 7200 16746.788 894.4891 0 3685.6204 9.3897347 - 7250 19956.035 358.65844 0 3684.6642 2.9307876 - 7300 21612.74 82.596669 0 3684.7199 -6.0761772 - 7350 21082.361 170.97104 0 3684.6979 -1.6531911 - 7400 21447.623 110.03038 0 3684.6342 -9.6680921 - 7450 21815.262 48.645261 0 3684.5222 -2.4194461 - 7500 21586.807 86.513539 0 3684.3147 0.80475725 - 7550 21432.021 112.08344 0 3684.087 3.7213279 - 7600 18765.76 557.30844 0 3684.9351 25.566982 - 7650 19237.591 477.51887 0 3683.784 -0.93181342 - 7700 20058.61 340.75274 0 3683.8544 4.1984966 - 7750 21689.282 69.4903 0 3684.3707 -8.0484797 - 7800 21149.046 159.71259 0 3684.5537 7.1881243 - 7850 19334.412 461.23349 0 3683.6355 14.066324 - 7900 21263.983 140.83705 0 3684.8343 -14.739146 - 7950 20871.691 206.2356 0 3684.8508 -11.575259 - 8000 18916.496 531.93786 0 3684.6872 -20.395653 - 8050 20703.238 233.97858 0 3684.5183 4.2191304 - 8100 19544.399 426.74441 0 3684.1442 15.563275 - 8150 17578.916 755.02603 0 3684.8454 23.23474 - 8200 18121.828 663.35414 0 3683.6588 -23.277149 - 8250 19000.859 515.63274 0 3682.4425 8.1499185 - 8300 16312.856 965.20527 0 3684.0147 69.340264 - 8350 17908.285 699.50533 0 3684.2195 -13.64631 - 8400 19971.59 355.22033 0 3683.8187 6.2163041 - 8450 13617.129 1415.4014 0 3684.9229 -9.1829017 - 8500 20374.985 288.34097 0 3684.1719 1.0194401 - 8550 21452.212 108.96717 0 3684.3359 -8.0882838 - 8600 17196.613 818.7652 0 3684.8674 -2.1874477 - 8650 21510.389 99.326067 0 3684.3909 -3.5449392 - 8700 21446.623 109.76972 0 3684.2068 -0.76115037 - 8750 20700.162 234.50311 0 3684.5301 2.0551713 - 8800 21686.769 69.759974 0 3684.2215 -3.6322891 - 8850 20892.916 201.69594 0 3683.8486 0.57163157 - 8900 18095.714 668.44418 0 3684.3965 19.055292 - 8950 21325.044 129.56368 0 3683.7377 2.2916549 - 9000 20739.771 227.15562 0 3683.7842 -6.4759144 - 9050 20683.885 235.94003 0 3683.2543 1.8163478 - 9100 21432.386 111.08386 0 3683.1483 -9.5573949 - 9150 21686.43 69.315468 0 3683.7205 2.1854565 - 9200 16916.728 864.20897 0 3683.6636 7.2632357 - 9250 20122.374 329.80422 0 3683.5332 6.2589988 - 9300 20621.693 246.58967 0 3683.5386 -20.210043 - 9350 20343.792 292.92921 0 3683.5612 0.47974589 - 9400 20334.062 294.47957 0 3683.4899 -5.5269222 - 9450 20971.669 188.26826 0 3683.5464 1.5825497 - 9500 20948.938 191.99574 0 3683.4855 1.7294775 - 9550 21557.149 90.697719 0 3683.5559 4.5248095 - 9600 21121.109 162.83027 0 3683.0151 -3.8673505 - 9650 21306.551 132.27859 0 3683.3704 -0.05028404 - 9700 21064.24 172.82072 0 3683.5273 1.7248916 - 9750 18962.129 523.71798 0 3684.0729 17.93568 - 9800 21192.894 151.77036 0 3683.9193 -0.2514556 - 9850 20585.229 252.91402 0 3683.7855 9.2033197 - 9900 21584.165 86.429361 0 3683.7902 -5.4686156 - 9950 21190.652 151.98402 0 3683.7593 -3.5815764 - 10000 20061.072 340.24042 0 3683.7525 -2.2008049 -Loop time of 26.3326 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.951727 (3.61425) -Neigh time (%) = 0.339969 (1.29106) -Comm time (%) = 0.117033 (0.444442) -Outpt time (%) = 0.166224 (0.631248) -Other time (%) = 24.7576 (94.019) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 60 ave 60 max 60 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 721 ave 721 max 721 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 721 -Ave neighs/atom = 8.90123 -Neighbor list builds = 989 -Dangerous builds = 911 diff --git a/examples/rigid/log.rigid.poems.5Oct07.linux.1 b/examples/rigid/log.rigid.poems.5Oct07.linux.1 new file mode 100644 index 0000000000..3229fce9e9 --- /dev/null +++ b/examples/rigid/log.rigid.poems.5Oct07.linux.1 @@ -0,0 +1,306 @@ +LAMMPS (5 Oct 2007) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.51254 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699149 + 1200 21815.003 45.317414 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36507 0 3680.8286 6.0538616 + 1350 20558.971 254.36482 0 3680.8601 -3.6773953 + 1400 21485.029 99.812921 0 3680.6511 -16.185473 + 1450 21771.107 52.15961 0 3680.6775 -2.4756673 + 1500 21520.948 93.503926 0 3680.3286 2.1023577 + 1550 21351.418 121.68137 0 3680.2511 5.5159947 + 1600 20778.805 216.92177 0 3680.0559 15.089188 + 1650 21477.638 100.21836 0 3679.8247 -1.1045742 + 1700 18501.339 596.47916 0 3680.0357 -15.679679 + 1750 18563.642 587.34789 0 3681.2882 33.53221 + 1800 19110.185 494.8234 0 3679.8543 18.024047 + 1850 21364.191 119.23543 0 3679.9339 2.5291097 + 1900 20146.627 322.14858 0 3679.9197 5.7313185 + 1950 20692.672 231.25332 0 3680.0319 4.2977747 + 2000 20943.904 189.11229 0 3679.7629 -22.645118 + 2050 19668.058 401.8298 0 3679.8394 3.6251799 + 2100 20280.442 299.76157 0 3679.8353 7.4807895 + 2150 19181.854 483.52299 0 3680.4987 22.620535 + 2200 21300.162 130.70525 0 3680.7322 4.7102567 + 2250 20486.948 266.63856 0 3681.1299 -8.645617 + 2300 18653.145 572.24428 0 3681.1018 -5.2637694 + 2350 21513.521 95.615166 0 3681.2021 -9.3621252 + 2400 21466.273 103.56429 0 3681.2765 -29.561439 + 2450 20100.086 332.27439 0 3682.2887 35.745178 + 2500 20764.384 221.6694 0 3682.4001 -12.469215 + 2550 20435.636 276.32104 0 3682.2603 -22.41345 + 2600 21466.443 104.54014 0 3682.2807 -10.078462 + 2650 20813.884 213.38106 0 3682.3617 5.1419485 + 2700 18565.501 588.40046 0 3682.6507 22.275657 + 2750 20769.76 220.59385 0 3682.2204 -7.9304099 + 2800 21014.35 179.80288 0 3682.1946 -7.0714386 + 2850 16780.444 885.71086 0 3682.4515 33.327109 + 2900 19301.711 465.19486 0 3682.1466 7.9488604 + 2950 20512.279 263.32376 0 3682.037 2.2691755 + 3000 20616.386 246.10536 0 3682.1698 -0.87560484 + 3050 18546.175 591.46309 0 3682.4922 -3.563201 + 3100 18589.568 584.13363 0 3682.395 -1.4433707 + 3150 20313.633 296.70715 0 3682.3127 5.0252684 + 3200 19324.457 461.67431 0 3682.4171 -0.29955759 + 3250 21515.748 96.273451 0 3682.2314 0.46353372 + 3300 20101.661 331.90071 0 3682.1776 4.3088543 + 3350 18503.393 597.99615 0 3681.8949 1.5805082 + 3400 19244.218 474.12808 0 3681.4977 9.9736162 + 3450 20440.714 275.18246 0 3681.9682 7.5888252 + 3500 19184.658 485.02691 0 3682.4699 1.080181 + 3550 20811.39 213.54898 0 3682.1141 -8.7881254 + 3600 18282.078 635.00903 0 3682.022 -13.693383 + 3650 17410.555 780.2866 0 3682.0458 -3.1631566 + 3700 15750.477 1057.3064 0 3682.3859 45.727704 + 3750 19562.836 421.07779 0 3681.5505 0.00056675794 + 3800 18898.305 530.58368 0 3680.3011 -15.039302 + 3850 20669.98 235.8331 0 3680.8298 -16.034069 + 3900 19680.004 401.17798 0 3681.1787 6.3384156 + 3950 18711.084 562.3823 0 3680.8962 0.68109414 + 4000 21192.725 149.74067 0 3681.8615 -3.6868572 + 4050 17818.626 712.22624 0 3681.9972 -23.806685 + 4100 16574.851 919.48098 0 3681.9562 -3.3600075 + 4150 21214.106 146.18774 0 3681.8721 2.7822122 + 4200 19709.923 397.26964 0 3682.2568 23.638764 + 4250 20988.614 184.16183 0 3682.2641 5.6467392 + 4300 21077.245 169.45414 0 3682.3284 -3.2759267 + 4350 18277.342 636.18259 0 3682.4062 1.1352386 + 4400 18488.177 600.07191 0 3681.4347 2.5369004 + 4450 19815.536 379.47225 0 3682.0615 -7.589101 + 4500 20535.901 259.16275 0 3681.8129 -1.1505361 + 4550 19480.188 435.47431 0 3682.1723 10.418166 + 4600 20163.968 321.1522 0 3681.8135 3.5491588 + 4650 21245.344 140.74399 0 3681.6346 -9.0022793 + 4700 19839.13 375.18705 0 3681.7087 6.9271776 + 4750 18390.547 616.78565 0 3681.8769 1.2873012 + 4800 19461.935 438.17504 0 3681.8308 -0.24779292 + 4850 18580.433 583.20736 0 3679.9462 10.15968 + 4900 21197.138 148.91446 0 3681.7708 1.4637295 + 4950 20624.65 244.13833 0 3681.5799 2.016093 + 5000 16136.434 992.86482 0 3682.2705 33.241782 + 5050 19460.401 437.60007 0 3681.0003 -25.703635 + 5100 20564.687 252.20769 0 3679.6556 6.2923966 + 5150 18775.592 551.99046 0 3681.2559 -19.910467 + 5200 17221.891 808.29471 0 3678.6098 -13.507697 + 5250 16826.206 876.56509 0 3680.9328 3.4329372 + 5300 20268.599 301.83666 0 3679.9366 13.804455 + 5350 20793.551 215.4013 0 3680.9931 4.6113121 + 5400 20835.003 208.24189 0 3680.7425 6.769571 + 5450 21231.898 142.36703 0 3681.0167 -9.1840288 + 5500 21770.447 52.883524 0 3681.2913 -15.581402 + 5550 20640.647 241.05037 0 3681.1582 7.1067478 + 5600 20334.25 292.48318 0 3681.5249 12.383931 + 5650 21918.294 28.527054 0 3681.5761 -11.715275 + 5700 19864.155 370.63971 0 3681.3321 -5.2498493 + 5750 19557.161 421.88326 0 3681.4101 10.266535 + 5800 21269.731 136.5163 0 3681.4715 -10.278869 + 5850 21217.567 144.87176 0 3681.133 -0.80004201 + 5900 20918.58 195.24343 0 3681.6734 -8.150687 + 5950 21562.393 87.966931 0 3681.6991 -7.0807503 + 6000 21737.026 58.960399 0 3681.798 0.35986633 + 6050 17665.146 736.87753 0 3681.0686 5.2353386 + 6100 21598.518 82.139113 0 3681.8921 -1.2295188 + 6150 18494 598.69844 0 3681.0318 -0.20557282 + 6200 21389.01 117.09447 0 3681.9295 -3.924552 + 6250 16832.48 875.20604 0 3680.6194 9.2758216 + 6300 20843.101 207.89957 0 3681.7497 -19.64557 + 6350 21327.871 127.43497 0 3682.0802 4.7716137 + 6400 21608.557 80.648523 0 3682.0746 -4.5491081 + 6450 21032.73 176.63135 0 3682.0864 3.6489021 + 6500 20344.986 290.89434 0 3681.7254 9.8516518 + 6550 19678.627 402.78524 0 3682.5563 -1.8297703 + 6600 17295.165 800.41144 0 3682.9389 3.6350734 + 6650 20548.144 257.97867 0 3682.6693 -42.053008 + 6700 21960.005 22.70154 0 3682.7024 -0.95498082 + 6750 21729.937 61.095999 0 3682.7522 4.8631654 + 6800 18818.032 546.40725 0 3682.7459 21.542505 + 6850 21180.87 152.66415 0 3682.8092 0.94210334 + 6900 21017.834 180.10104 0 3683.0734 -4.8512427 + 6950 20249.327 308.22455 0 3683.1124 -2.697047 + 7000 16804.403 881.69219 0 3682.4261 1.8672814 + 7050 20279.657 302.98951 0 3682.9324 2.2881958 + 7100 21600.327 82.434325 0 3682.4888 -0.71488733 + 7150 16021.897 1012.606 0 3682.9221 56.583357 + 7200 21585.876 84.673045 0 3682.319 1.0609522 + 7250 21866.079 38.365393 0 3682.7118 -20.485438 + 7300 21718.522 62.96656 0 3682.7202 -15.804724 + 7350 18341.807 626.1345 0 3683.1024 -3.0449167 + 7400 17584.61 752.59621 0 3683.3646 -15.502055 + 7450 14531.787 1262.0109 0 3683.9753 21.248245 + 7500 15820.654 1048.125 0 3684.9007 25.17849 + 7550 17615.435 746.54205 0 3682.4478 39.804447 + 7600 19761.3 389.1266 0 3682.6767 9.5147819 + 7650 21454.416 107.12031 0 3682.8563 -9.9559239 + 7700 20197.058 316.83603 0 3683.0124 4.742474 + 7750 18807.044 548.13594 0 3682.6432 28.005474 + 7800 19142.369 492.54373 0 3682.9385 8.0093606 + 7850 20323.38 295.59155 0 3682.8216 -11.06537 + 7900 21545.556 92.010592 0 3682.9367 -20.340577 + 7950 19983.399 352.34443 0 3682.9109 -1.0225883 + 8000 18596.322 582.97129 0 3682.3583 -9.2255788 + 8050 20071.141 337.84552 0 3683.0357 -22.138623 + 8100 19430.684 444.54545 0 3682.9929 6.6236217 + 8150 20966.595 188.10226 0 3682.5347 0.45037469 + 8200 17353.785 789.82642 0 3682.124 -5.4857745 + 8250 20790.41 218.01546 0 3683.0838 -3.401976 + 8300 19579.367 419.49834 0 3682.7262 -5.6214778 + 8350 21231.377 144.24913 0 3682.812 -2.4552635 + 8400 20994.314 183.90301 0 3682.9554 0.095071995 + 8450 17006.14 848.95454 0 3683.3113 13.762064 + 8500 20588.71 251.32651 0 3682.7781 6.2169302 + 8550 17119.312 829.02788 0 3682.2466 21.594764 + 8600 19955.648 356.49634 0 3682.4377 -4.2906986 + 8650 20064.555 338.86026 0 3682.9528 2.4418342 + 8700 21815.373 47.176006 0 3683.0715 -10.65532 + 8750 19573.166 420.69112 0 3682.8854 -11.86288 + 8800 19075.224 503.94623 0 3683.1503 -2.9075047 + 8850 19983.103 352.29079 0 3682.808 -6.5233901 + 8900 21628.756 78.40147 0 3683.1941 -23.213756 + 8950 20768.076 221.96991 0 3683.3158 -12.848999 + 9000 18769.52 554.95281 0 3683.2062 -1.2516853 + 9050 20418.925 279.70082 0 3682.8549 15.795059 + 9100 21235.492 144.16577 0 3683.4144 -2.8745449 + 9150 20308.163 298.5357 0 3683.2296 10.175426 + 9200 20488.93 268.90566 0 3683.7273 2.9744326 + 9250 17939.75 693.95577 0 3683.914 12.605468 + 9300 19961.431 356.63888 0 3683.544 1.1526025 + 9350 20418.7 281.34639 0 3684.4631 3.5224017 + 9400 21756.794 58.517344 0 3684.6496 -1.2543867 + 9450 20929.831 196.58312 0 3684.8883 0.61816446 + 9500 21842.678 44.698866 0 3685.1452 0.23812689 + 9550 21396.395 119.31226 0 3685.3781 2.9019136 + 9600 21695.084 69.592359 0 3685.4397 0.68235849 + 9650 19127.666 497.51185 0 3685.4562 23.414175 + 9700 21230.062 147.665 0 3686.0087 -12.323134 + 9750 20439.098 279.59746 0 3686.1138 -11.130897 + 9800 21259.664 142.88258 0 3686.16 -4.3304364 + 9850 19603.642 418.95384 0 3686.2275 -13.94962 + 9900 17158.838 827.02756 0 3686.8339 -20.351863 + 9950 18889.705 537.16225 0 3685.4464 4.9756305 + 10000 19780.534 387.817 0 3684.5727 -8.8256708 +Loop time of 7.28886 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.286603 (3.93207) +Neigh time (%) = 0.125768 (1.72548) +Comm time (%) = 0.0176864 (0.242649) +Outpt time (%) = 0.0288253 (0.39547) +Other time (%) = 6.82998 (93.7043) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1018 ave 1018 max 1018 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1018 +Ave neighs/atom = 12.5679 +Neighbor list builds = 990 +Dangerous builds = 920 diff --git a/examples/rigid/log.rigid.poems.5Oct07.linux.4 b/examples/rigid/log.rigid.poems.5Oct07.linux.4 new file mode 100644 index 0000000000..ad6be3a646 --- /dev/null +++ b/examples/rigid/log.rigid.poems.5Oct07.linux.4 @@ -0,0 +1,306 @@ +LAMMPS (5 Oct 2007) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.32349 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699147 + 1200 21815.003 45.317414 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36507 0 3680.8286 6.0538616 + 1350 20558.971 254.36483 0 3680.8601 -3.6773951 + 1400 21485.029 99.812918 0 3680.6511 -16.185473 + 1450 21771.107 52.15961 0 3680.6775 -2.4756673 + 1500 21520.948 93.503924 0 3680.3286 2.1023577 + 1550 21351.418 121.68137 0 3680.2511 5.5159946 + 1600 20778.805 216.92178 0 3680.0559 15.089188 + 1650 21477.638 100.21838 0 3679.8247 -1.1045721 + 1700 18501.339 596.47923 0 3680.0357 -15.679684 + 1750 18563.642 587.34794 0 3681.2882 33.532214 + 1800 19110.185 494.82345 0 3679.8543 18.024048 + 1850 21364.191 119.23549 0 3679.9339 2.5291055 + 1900 20146.626 322.14873 0 3679.9197 5.7313299 + 1950 20692.671 231.25337 0 3680.0319 4.2977739 + 2000 20943.904 189.11223 0 3679.7629 -22.645065 + 2050 19668.05 401.83114 0 3679.8394 3.6251299 + 2100 20280.429 299.76377 0 3679.8353 7.4807724 + 2150 19181.824 483.52803 0 3680.4987 22.621058 + 2200 21300.2 130.69877 0 3680.7321 4.7101388 + 2250 20486.872 266.65126 0 3681.1298 -8.64606 + 2300 18652.975 572.27254 0 3681.1017 -5.2634974 + 2350 21513.607 95.600862 0 3681.202 -9.3630049 + 2400 21466.13 103.58801 0 3681.2764 -29.557768 + 2450 20100.368 332.22709 0 3682.2885 35.732014 + 2500 20764.657 221.62387 0 3682.4 -12.463862 + 2550 20438.076 275.91333 0 3682.2592 -22.425852 + 2600 21466.132 104.59173 0 3682.2805 -10.082268 + 2650 20822.428 211.95671 0 3682.3614 5.127481 + 2700 18565.278 588.44551 0 3682.6584 22.293432 + 2750 20797.862 215.91059 0 3682.2209 -8.1063144 + 2800 21059.469 172.28051 0 3682.1921 -7.0844003 + 2850 16872.586 870.34211 0 3682.4398 32.849964 + 2900 19328.831 460.66814 0 3682.1399 7.9281931 + 2950 20586.345 250.96712 0 3682.0246 1.7396391 + 3000 20611.491 246.91122 0 3682.1598 0.15773191 + 3050 18708.556 564.3119 0 3682.4045 -8.7956783 + 3100 19495.833 432.52761 0 3681.8332 -2.1653832 + 3150 19519.49 428.89092 0 3682.1393 4.0100548 + 3200 20944.893 191.20605 0 3682.0216 11.871543 + 3250 21146.02 157.83687 0 3682.1735 -4.7375853 + 3300 20265.669 304.00917 0 3681.6207 -17.157191 + 3350 21869.083 37.329716 0 3682.1769 1.4108575 + 3400 21255.354 139.32181 0 3681.8809 1.2422306 + 3450 20561.221 254.99337 0 3681.8635 -2.7886134 + 3500 19336.164 459.33327 0 3682.0272 -9.8731549 + 3550 18542.312 591.07728 0 3681.4627 15.77161 + 3600 18730.537 560.14948 0 3681.9057 10.217264 + 3650 20873.396 203.06221 0 3681.9616 -28.564248 + 3700 21436.606 109.16145 0 3681.9292 -21.061612 + 3750 18675.966 569.02439 0 3681.6855 11.64657 + 3800 20436.375 275.84131 0 3681.9038 -5.9290461 + 3850 18328.137 628.10932 0 3682.7989 14.246278 + 3900 19024.623 511.1793 0 3681.9498 14.007294 + 3950 19466.443 437.78895 0 3682.1961 12.682242 + 4000 21202.262 148.49308 0 3682.2035 0.47453452 + 4050 21732.696 60.300584 0 3682.4166 3.5393138 + 4100 21261.101 138.98135 0 3682.4981 -2.3688202 + 4150 21039.305 176.06896 0 3682.6198 -7.3850759 + 4200 20861.193 205.8717 0 3682.7372 -5.9549501 + 4250 20727.806 227.85881 0 3682.4931 -4.9378024 + 4300 21240.72 142.99909 0 3683.1191 6.0140859 + 4350 20278.96 303.68016 0 3683.5068 18.008787 + 4400 21571.464 89.217978 0 3684.462 -8.2541517 + 4450 20945.879 194.34119 0 3685.3211 -10.755909 + 4500 19357.576 459.20233 0 3685.4651 -1.1662243 + 4550 20070.673 340.02546 0 3685.1377 8.1832489 + 4600 18365.334 624.41217 0 3685.3011 11.456111 + 4650 21054.585 175.93533 0 3685.0329 4.0987465 + 4700 20453.567 274.95682 0 3683.8846 18.963024 + 4750 21099.159 168.60809 0 3685.1346 -11.855465 + 4800 21158.189 159.18204 0 3685.5469 -17.31802 + 4850 18094.578 669.72236 0 3685.4853 40.180964 + 4900 20034.808 346.31522 0 3685.45 4.1804507 + 4950 18429.609 611.87316 0 3683.4747 -8.6927733 + 5000 17101.392 834.83641 0 3685.0685 29.261971 + 5050 19972.453 356.73256 0 3685.4746 -23.478596 + 5100 20409.248 283.96903 0 3685.5103 -15.62688 + 5150 18619.464 582.41194 0 3685.656 27.596644 + 5200 21091.026 170.5616 0 3685.7327 -2.1985242 + 5250 19646.432 411.12533 0 3685.5307 5.3421684 + 5300 16532.264 929.93501 0 3685.3123 3.6084684 + 5350 18936.014 529.38477 0 3685.3872 5.7677833 + 5400 19076.138 505.98075 0 3685.337 -3.5638094 + 5450 18054.685 676.72364 0 3685.8378 -21.232447 + 5500 19888.218 369.90928 0 3684.6123 -7.2785968 + 5550 19490.999 436.65981 0 3685.1597 7.9038749 + 5600 19100.952 502.38941 0 3685.8814 14.985758 + 5650 21651.913 76.978971 0 3685.6312 -1.0194868 + 5700 21567.956 90.782103 0 3685.4415 -4.4649746 + 5750 20856.197 208.52372 0 3684.5565 4.8535252 + 5800 19843.284 377.984 0 3685.198 12.062532 + 5850 21790.829 54.281667 0 3686.0866 -3.2023915 + 5900 18902.646 535.37059 0 3685.8116 10.894118 + 5950 21829.087 48.387859 0 3686.5691 2.2039614 + 6000 21245.256 145.52299 0 3686.399 6.2974108 + 6050 21751.287 61.184407 0 3686.3988 -0.1980726 + 6100 19043.424 513.07185 0 3686.9759 9.8533553 + 6150 21901.252 36.150127 0 3686.3587 -7.0300867 + 6200 20949.233 194.29786 0 3685.8366 8.4342445 + 6250 20899.339 202.11234 0 3685.3354 -2.5050622 + 6300 21319.283 132.94251 0 3686.1564 -1.6810321 + 6350 21831.692 48.011342 0 3686.6267 -2.4722049 + 6400 21456.882 110.75974 0 3686.9068 -3.5310241 + 6450 21270.92 141.72151 0 3686.8749 -43.058347 + 6500 20362.334 292.29277 0 3686.0151 -4.4931124 + 6550 18532.916 596.57491 0 3685.3942 3.980097 + 6600 19297.139 470.28434 0 3686.4742 -2.9651136 + 6650 17192.426 820.51306 0 3685.9173 -12.722339 + 6700 20048.902 344.57156 0 3686.0552 5.4710406 + 6750 19514.781 433.21286 0 3685.6764 -2.1603719 + 6800 16180.331 990.63515 0 3687.357 39.735611 + 6850 19840.599 379.89398 0 3686.6604 2.2347727 + 6900 19953.112 361.20748 0 3686.7261 -0.46915332 + 6950 19137.537 497.33803 0 3686.9276 -1.4982013 + 7000 20429.395 281.81168 0 3686.7108 3.4039584 + 7050 20467.147 275.61561 0 3686.8067 2.9208488 + 7100 19080.701 505.64775 0 3685.7645 12.174506 + 7150 18840.308 545.83722 0 3685.8886 -6.6402162 + 7200 21125.322 165.63742 0 3686.5244 -12.447263 + 7250 21920.551 33.452669 0 3686.8779 -10.072615 + 7300 21189.411 155.39428 0 3686.9628 -4.867636 + 7350 21124.285 166.49632 0 3687.2104 4.2436658 + 7400 20355.482 294.78502 0 3687.3653 4.6061237 + 7450 21093.692 171.68559 0 3687.301 6.0558886 + 7500 20270.87 308.63454 0 3687.1128 6.2719558 + 7550 19433.605 448.40614 0 3687.3404 -5.6016336 + 7600 20240.235 312.79213 0 3686.1647 -3.0011634 + 7650 19792.15 387.11218 0 3685.8039 -10.580568 + 7700 14157.397 1328.0944 0 3687.6605 32.611302 + 7750 17338.66 796.45586 0 3686.2326 0.86218444 + 7800 19338.869 460.76713 0 3683.912 -1.4462852 + 7850 16029.154 1015.1258 0 3686.6516 14.035556 + 7900 19626.602 415.68252 0 3686.7829 20.7258 + 7950 18138.796 663.47543 0 3686.608 -32.528083 + 8000 19002.116 521.00339 0 3688.0227 -28.12064 + 8050 18003.774 686.40425 0 3687.0332 4.743552 + 8100 18532.39 598.44513 0 3687.1769 9.0148457 + 8150 20314.631 301.43397 0 3687.2057 2.0305154 + 8200 20154.535 328.67356 0 3687.7628 -8.074052 + 8250 19886.764 372.84138 0 3687.3021 -13.298326 + 8300 21173.923 158.5106 0 3687.4978 -9.5518251 + 8350 20445.101 280.17375 0 3687.6906 -2.3370914 + 8400 18222.748 650.77372 0 3687.8984 20.90977 + 8450 21253.237 145.53122 0 3687.7374 0.35292148 + 8500 21842.717 47.582861 0 3688.0357 -20.238334 + 8550 21685.26 73.781781 0 3687.9918 -9.2796899 + 8600 19345.855 462.76597 0 3687.0751 -0.58665986 + 8650 21316.163 135.13667 0 3687.8306 -1.6957573 + 8700 21369.058 126.57065 0 3688.0802 -10.860311 + 8750 19781.049 391.32282 0 3688.1644 3.1612253 + 8800 21385.108 124.02099 0 3688.2056 -3.4873264 + 8850 19278.553 475.13162 0 3688.2238 0.81910384 + 8900 17369.506 793.84236 0 3688.7601 -40.628244 + 8950 16094.196 1006.0117 0 3688.3778 2.0629743 + 9000 20521.147 267.79738 0 3687.9885 -3.6336176 + 9050 20788.601 223.45804 0 3688.2248 -4.2888103 + 9100 17617.296 751.88551 0 3688.1015 19.580811 + 9150 18662.735 578.262 0 3688.7178 4.4307687 + 9200 21376.859 125.565 0 3688.3748 -4.9060456 + 9250 20291.289 305.94782 0 3687.8293 2.2695943 + 9300 19652.933 412.35425 0 3687.8431 -11.173517 + 9350 21711.377 69.686312 0 3688.2492 -0.89185439 + 9400 20721.11 234.3196 0 3687.838 -5.0034652 + 9450 19869.461 376.50024 0 3688.0771 -4.0484674 + 9500 20778.093 224.82968 0 3687.8453 -9.3419141 + 9550 19349.521 463.49677 0 3688.4169 7.2821763 + 9600 19950.596 363.37558 0 3688.4749 4.4951051 + 9650 17950.344 696.57233 0 3688.2963 -2.1058784 + 9700 19303.443 470.20976 0 3687.4503 7.3745293 + 9750 19575.95 425.60491 0 3688.2633 4.6587833 + 9800 20232.638 316.28985 0 3688.3962 -6.8119778 + 9850 18315.685 626.61681 0 3679.2309 44.209006 + 9900 18696.301 573.87582 0 3689.926 -13.107664 + 9950 16210.946 987.6856 0 3689.51 7.8659726 + 10000 18868.537 545.24307 0 3689.9992 -11.496391 +Loop time of 11.3242 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0832282 (0.734958) +Neigh time (%) = 0.0384688 (0.339704) +Comm time (%) = 3.25837 (28.7735) +Outpt time (%) = 0.143103 (1.26369) +Other time (%) = 7.80104 (68.8881) + +Nlocal: 20.25 ave 81 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 51.25 ave 90 max 18 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 316.5 ave 1266 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 1266 +Ave neighs/atom = 15.6296 +Neighbor list builds = 988 +Dangerous builds = 901 diff --git a/examples/rigid/log.rigid.poems2.22Jun07.liberty.4 b/examples/rigid/log.rigid.poems2.22Jun07.liberty.4 deleted file mode 100644 index b39291f922..0000000000 --- a/examples/rigid/log.rigid.poems2.22Jun07.liberty.4 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (22 June 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.83851 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444672 - 1400 18549.582 329.31436 0 3764.4221 10.738304 - 1450 15163.926 957.47583 0 3765.6103 -17.923459 - 1500 19223.688 204.15164 0 3764.0939 -1.6134548 - 1550 18147.996 404.12675 0 3764.8668 8.419476 - 1600 18615.043 317.42462 0 3764.6548 -2.3289018 - 1650 20120.654 38.887963 0 3764.935 -8.7620159 - 1700 19450.904 162.98318 0 3765.0025 2.3254642 - 1750 19374.634 177.37922 0 3765.2744 8.932879 - 1800 19424.403 167.93984 0 3765.0514 0.081244414 - 1850 17936.476 442.80024 0 3764.3699 6.6004381 - 1900 19982.598 64.405734 0 3764.8868 -2.9530867 - 1950 16216.207 761.84618 0 3764.8475 13.99299 - 2000 18584.309 322.14125 0 3763.6799 7.1657135 - 2050 20107.968 41.025323 0 3764.723 -0.31100219 - 2100 20002.381 60.584283 0 3764.7288 -6.7918769 - 2150 16949.202 626.70007 0 3765.4412 3.5108751 - 2200 20010.949 58.809053 0 3764.5403 -10.862469 - 2250 18982.71 247.01257 0 3762.3292 -0.53760308 - 2300 18401.513 354.84007 0 3762.5277 1.0915424 - 2350 19390.418 172.96117 0 3763.7793 -3.3530683 - 2400 16084.09 785.7786 0 3764.3137 -16.190023 - 2450 18871.606 268.52952 0 3763.2713 11.177432 - 2500 19686.081 117.99211 0 3763.5626 4.4022105 - 2550 18875.819 267.86112 0 3763.3831 -5.644853 - 2600 17010.705 613.30983 0 3763.4405 6.339113 - 2650 18797.741 282.8114 0 3763.8745 2.3556876 - 2700 19726.505 110.11368 0 3763.1701 -0.24505394 - 2750 19436.803 164.0424 0 3763.4504 -1.5253044 - 2800 18357.485 362.53565 0 3762.0699 22.084345 - 2850 19004.145 243.73317 0 3763.0192 2.2627686 - 2900 20108.185 39.496053 0 3763.234 -0.48500324 - 2950 15919.562 814.90854 0 3762.9756 15.610955 - 3000 17654.881 493.61172 0 3763.0342 2.6630007 - 3050 18711.769 298.14871 0 3763.2911 2.9706053 - 3100 16038.72 793.07314 0 3763.2064 8.0214715 - 3150 19925.087 73.363563 0 3763.1945 -11.409754 - 3200 19305.94 187.89701 0 3763.0711 0.57287469 - 3250 19779.251 100.11507 0 3762.9394 -10.121237 - 3300 17922.539 444.12789 0 3763.1166 6.2204358 - 3350 18967.646 250.37413 0 3762.9011 6.3180053 - 3400 16940.148 625.60864 0 3762.673 35.103295 - 3450 19284.152 191.53891 0 3762.6781 2.3570968 - 3500 19321.512 184.58448 0 3762.6423 2.2709682 - 3550 19631.049 126.97845 0 3762.358 -0.65897943 - 3600 18494.976 337.74154 0 3762.7371 -2.419701 - 3650 19117.634 222.45812 0 3762.7607 0.050198383 - 3700 19400.367 170.05551 0 3762.716 -0.60552841 - 3750 19912.752 75.322358 0 3762.869 -3.6525006 - 3800 18564.109 325.06781 0 3762.8658 5.4109379 - 3850 19846.304 87.655562 0 3762.8971 2.5946736 - 3900 19476.444 156.1165 0 3762.8653 -8.9729351 - 3950 19647.738 124.43854 0 3762.9085 0.82844488 - 4000 18123.616 406.3511 0 3762.5762 8.2661512 - 4050 16574.617 693.99841 0 3763.372 0.84625476 - 4100 18946.287 254.50552 0 3763.0773 -0.39624245 - 4150 18466.555 343.35133 0 3763.0837 -10.151094 - 4200 19477.739 156.04727 0 3763.0359 -0.73208547 - 4250 19680.9 118.38024 0 3762.9913 1.4563423 - 4300 18320.329 369.90558 0 3762.5591 -1.1852345 - 4350 18767.214 286.789 0 3762.199 6.3326391 - 4400 16894.629 634.49312 0 3763.1281 10.255417 - 4450 17915.848 444.62515 0 3762.3748 -4.633212 - 4500 19487.927 154.02671 0 3762.9021 -2.8383574 - 4550 19880.496 81.301302 0 3762.8746 2.9361031 - 4600 19872.228 82.669863 0 3762.7122 -3.2788098 - 4650 15769.89 843.11924 0 3763.4693 8.5209519 - 4700 19720.045 110.85283 0 3762.7129 -0.52445088 - 4750 19764.607 102.5192 0 3762.6317 2.1798609 - 4800 17562.467 510.78691 0 3763.0956 7.3629583 - 4850 19463.538 158.32481 0 3762.6836 -3.9920666 - 4900 17932.952 441.75053 0 3762.6675 6.9598399 - 4950 19084.979 228.62301 0 3762.8785 6.4376261 - 5000 19472.38 156.9411 0 3762.9375 4.4983114 - 5050 19453.908 160.3778 0 3762.9533 4.6612574 - 5100 19521.287 147.96055 0 3763.0137 2.904162 - 5150 18128.471 405.81521 0 3762.9394 5.3809492 - 5200 17049.524 605.73212 0 3763.0514 -6.0390166 - 5250 19645.014 125.0255 0 3762.991 -6.8246205 - 5300 18281.054 377.45844 0 3762.8388 13.32637 - 5350 19457.083 159.77948 0 3762.9429 0.21762328 - 5400 18431.165 349.7041 0 3762.8827 -5.7191385 - 5450 19431.127 164.51144 0 3762.8682 -8.6635331 - 5500 19538.523 144.42775 0 3762.6727 -1.6610416 - 5550 16105.678 780.35525 0 3762.8882 48.462329 - 5600 20038.616 51.570638 0 3762.4254 -1.5590991 - 5650 19774.413 100.34213 0 3762.2704 -3.4571242 - 5700 19210.59 204.66324 0 3762.18 1.851606 - 5750 19146.331 216.47595 0 3762.0928 2.0721573 - 5800 19058.521 232.88706 0 3762.2428 -1.9839575 - 5850 19195.04 207.81355 0 3762.4506 -10.269192 - 5900 18304.113 372.73776 0 3762.3882 -5.7543087 - 5950 19936.776 70.443763 0 3762.4393 3.6659806 - 6000 19413.016 167.50961 0 3762.5125 2.5981288 - 6050 19169.847 212.36264 0 3762.3343 2.9324328 - 6100 19873.513 82.452317 0 3762.7325 -0.5468764 - 6150 18911.794 260.42784 0 3762.6119 -2.1216521 - 6200 19153.7 215.69884 0 3762.6802 -1.0975226 - 6250 18802.916 280.37164 0 3762.3932 4.7012709 - 6300 19385.046 172.8566 0 3762.6799 3.7637577 - 6350 20042.403 51.159768 0 3762.7159 -0.15040693 - 6400 17671.74 490.05042 0 3762.5948 9.0126067 - 6450 18092.22 412.77197 0 3763.1832 -2.8594764 - 6500 19953.711 67.838094 0 3762.9698 3.7323378 - 6550 19818.338 92.883562 0 3762.9461 -1.9994936 - 6600 19323.833 183.93088 0 3762.4184 -0.95695044 - 6650 18642.816 310.35894 0 3762.7323 15.264581 - 6700 16246.778 753.95834 0 3762.6209 26.618472 - 6750 19362.672 176.94037 0 3762.6204 -4.6442606 - 6800 18813.849 278.64468 0 3762.6908 2.5699369 - 6850 19386.278 172.79274 0 3762.8443 -10.400863 - 6900 19206.609 206.02588 0 3762.8054 -2.680536 - 6950 18068.847 416.85422 0 3762.9369 -9.0106209 - 7000 18369.805 360.43314 0 3762.249 13.735008 - 7050 18426.189 350.61688 0 3762.8741 8.3714758 - 7100 17656.982 492.79834 0 3762.6098 4.4583118 - 7150 18141.722 402.98387 0 3762.562 8.3258153 - 7200 18621.905 313.92925 0 3762.4301 -5.8742464 - 7250 18374.083 360.03493 0 3762.6429 -13.815946 - 7300 18040.277 421.82567 0 3762.6177 -4.6905029 - 7350 19146.198 217.01003 0 3762.6023 5.1451068 - 7400 18826.989 276.1892 0 3762.6686 6.5391972 - 7450 16067.243 787.1796 0 3762.5949 8.3754041 - 7500 18419.546 351.11771 0 3762.1448 7.7248275 - 7550 18446.346 346.8971 0 3762.8871 13.350672 - 7600 18944.672 254.13521 0 3762.4077 3.6554152 - 7650 18736.984 292.8881 0 3762.7 -14.958085 - 7700 18741.654 291.39068 0 3762.0673 -2.1933562 - 7750 18220.361 388.04072 0 3762.1816 9.7868422 - 7800 19348.223 178.96147 0 3761.9658 -0.26463817 - 7850 19401.949 169.04328 0 3761.9968 -1.5022009 - 7900 18577.957 321.63399 0 3761.9965 1.4151292 - 7950 17739.892 476.69976 0 3761.865 5.1996225 - 8000 17512.557 519.37266 0 3762.4387 5.2453534 - 8050 19168.123 212.38445 0 3762.0369 -3.9960482 - 8100 17916.044 443.46573 0 3761.2517 -5.9817899 - 8150 18601.23 316.95165 0 3761.6238 3.8327542 - 8200 17791.805 467.15931 0 3761.9381 -2.6931191 - 8250 18321.607 369.09405 0 3761.9843 1.4342349 - 8300 17334.957 552.06316 0 3762.2404 4.1774271 - 8350 17207.467 575.31923 0 3761.8872 1.1785558 - 8400 18225.217 387.22593 0 3762.2662 9.0197316 - 8450 19004.047 243.03694 0 3762.3048 7.664125 - 8500 18952.876 252.61597 0 3762.4078 -3.9713236 - 8550 19127.437 220.08856 0 3762.2066 -10.686924 - 8600 19542.154 143.35104 0 3762.2684 -1.9189815 - 8650 19294.525 189.17898 0 3762.2392 -1.4875507 - 8700 18832.532 274.05387 0 3761.5598 -1.9519412 - 8750 18591.931 318.93488 0 3761.885 9.928625 - 8800 18576.38 322.04174 0 3762.1121 -3.8846944 - 8850 19922.086 72.972833 0 3762.248 -0.56032546 - 8900 18892.839 263.55803 0 3762.2319 4.9733954 - 8950 16486.736 708.70288 0 3761.8022 37.965254 - 9000 18628.335 312.81773 0 3762.5094 6.0750689 - 9050 19286.823 190.4938 0 3762.1278 -2.2862927 - 9100 18973.378 247.96414 0 3761.5526 5.0771442 - 9150 17256.927 566.17648 0 3761.9038 5.7456977 - 9200 18507.288 334.66416 0 3761.9398 1.1406887 - 9250 18961.534 250.42427 0 3761.8194 -5.8909163 - 9300 19206.115 205.203 0 3761.8911 1.0922244 - 9350 19401.191 168.92055 0 3761.7336 -1.921044 - 9400 18069.392 415.54646 0 3761.7301 5.0565694 - 9450 18828.428 274.89551 0 3761.6415 10.024306 - 9500 18295.323 373.66825 0 3761.691 -1.4888703 - 9550 17709.338 482.22946 0 3761.7365 -9.028568 - 9600 19512.39 148.31281 0 3761.7184 -4.2133026 - 9650 19742.351 105.74048 0 3761.7315 -0.57801883 - 9700 19892.658 77.898869 0 3761.7245 1.2005091 - 9750 19035.044 236.65131 0 3761.6595 2.87911 - 9800 17443.415 531.71826 0 3761.9802 23.5179 - 9850 19545.912 141.99994 0 3761.6133 1.3493021 - 9900 19542.173 142.22929 0 3761.1503 3.087434 - 9950 19794.356 96.034607 0 3761.6561 -3.1844994 - 10000 19058.563 232.34496 0 3761.7085 -7.1466609 -Loop time of 17.168 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0928572 (0.540875) -Neigh time (%) = 0.0403583 (0.235079) -Comm time (%) = 1.50369 (8.75868) -Outpt time (%) = 0.0945153 (0.550533) -Other time (%) = 15.4366 (89.9148) - -Nlocal: 20.25 ave 42 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 20.5 ave 37 max 9 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 164.25 ave 401 max 0 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 657 -Ave neighs/atom = 8.11111 -Neighbor list builds = 991 -Dangerous builds = 930 diff --git a/examples/rigid/log.rigid.poems2.22Jun07.linux.1 b/examples/rigid/log.rigid.poems2.22Jun07.linux.1 deleted file mode 100644 index fcd95273b0..0000000000 --- a/examples/rigid/log.rigid.poems2.22Jun07.linux.1 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (22 June 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.92712 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444672 - 1400 18549.582 329.31436 0 3764.4221 10.738304 - 1450 15163.926 957.47582 0 3765.6103 -17.923459 - 1500 19223.689 204.15156 0 3764.0939 -1.6134559 - 1550 18147.996 404.12674 0 3764.8668 8.4194748 - 1600 18615.043 317.42458 0 3764.6548 -2.3289073 - 1650 20120.654 38.887996 0 3764.935 -8.7620081 - 1700 19450.903 162.98348 0 3765.0025 2.3254585 - 1750 19374.636 177.37893 0 3765.2744 8.93288 - 1800 19424.402 167.93995 0 3765.0514 0.081253537 - 1850 17936.625 442.77274 0 3764.3699 6.60003 - 1900 19982.599 64.405428 0 3764.8868 -2.9531558 - 1950 16216.44 761.80238 0 3764.8469 13.991862 - 2000 18584.234 322.15493 0 3763.6798 7.1659198 - 2050 20107.969 41.025039 0 3764.723 -0.31106422 - 2100 20002.411 60.57861 0 3764.7288 -6.7918086 - 2150 16948.844 626.76647 0 3765.4413 3.512116 - 2200 20010.946 58.809564 0 3764.5403 -10.862667 - 2250 18982.703 247.01388 0 3762.3292 -0.5373304 - 2300 18401.642 354.81637 0 3762.5279 1.0912175 - 2350 19390.361 172.97181 0 3763.7793 -3.3533924 - 2400 16086.125 785.40108 0 3764.3132 -16.183657 - 2450 18872.351 268.39211 0 3763.2718 11.164657 - 2500 19684.688 118.25055 0 3763.5632 4.4144806 - 2550 18878.925 267.2853 0 3763.3825 -5.6338978 - 2600 17005.407 614.29162 0 3763.441 6.3575302 - 2650 18827.389 277.31059 0 3763.8641 2.3182614 - 2700 19715.461 112.12451 0 3763.1358 -0.19109773 - 2750 19319.449 185.79269 0 3763.4684 -1.3550374 - 2800 18120.942 406.44184 0 3762.1719 26.654821 - 2850 19401.627 170.17075 0 3763.0647 0.73603491 - 2900 20106.157 39.874788 0 3763.2371 -1.1342032 - 2950 16814.814 649.4335 0 3763.288 12.415015 - 3000 16200.577 761.45184 0 3761.5588 21.599685 - 3050 18396.676 356.11264 0 3762.9044 7.6140431 - 3100 17582.958 506.67523 0 3762.7786 -14.766278 - 3150 18362.109 362.43838 0 3762.8289 3.2782729 - 3200 17008.785 613.88943 0 3763.6645 5.070376 - 3250 19614.194 130.81389 0 3763.072 1.1021521 - 3300 18995.955 245.31261 0 3763.0821 -8.6889904 - 3350 18215.815 389.87474 0 3763.1737 2.7550234 - 3400 18068.71 417.08655 0 3763.144 17.578891 - 3450 19352.914 179.0126 0 3762.8855 8.4058764 - 3500 18738.818 292.55665 0 3762.7082 3.8415777 - 3550 19469.912 157.36508 0 3762.9044 2.5399078 - 3600 18431.706 349.41269 0 3762.6916 2.3088878 - 3650 18819.962 277.76095 0 3762.9392 5.1521358 - 3700 19813.675 93.945731 0 3763.1449 -0.34475825 - 3750 18075.078 415.77801 0 3763.0146 -1.8968333 - 3800 19422.14 166.53886 0 3763.2315 -2.2150672 - 3850 18013.209 427.44475 0 3763.2243 -6.0428819 - 3900 19193.889 208.87526 0 3763.2991 -3.9692972 - 3950 16568.188 695.64549 0 3763.8284 13.243843 - 4000 17993.623 430.51008 0 3762.6626 5.0888559 - 4050 19625.511 128.63837 0 3762.9922 -0.70241793 - 4100 19069.298 231.35736 0 3762.7088 -5.6365968 - 4150 18033.877 424.02231 0 3763.6292 -6.8518969 - 4200 19950.626 68.482279 0 3763.0426 -1.8524059 - 4250 18786.19 284.10677 0 3763.0309 5.811473 - 4300 19526.067 146.81821 0 3762.7565 -9.5811432 - 4350 16343.335 736.72783 0 3763.2714 30.281083 - 4400 18759.668 288.81939 0 3762.8319 5.5918027 - 4450 18633.251 312.20135 0 3762.8033 3.8618473 - 4500 18079.31 414.80535 0 3762.8256 2.2481588 - 4550 18288.498 376.11039 0 3762.8693 4.1087615 - 4600 18315.887 371.16083 0 3762.9918 -3.5412078 - 4650 18901.901 262.59396 0 3762.9459 -7.3155419 - 4700 19311.704 186.85051 0 3763.092 -5.9856651 - 4750 19426.54 165.69302 0 3763.2005 -7.0519961 - 4800 18347.933 365.43611 0 3763.2015 5.0195241 - 4850 19952.067 68.477491 0 3763.3047 3.3126678 - 4900 19224.549 203.14962 0 3763.2513 -2.8437357 - 4950 19857.322 85.89601 0 3763.1779 -1.4381085 - 5000 19592.925 134.86246 0 3763.182 0.8610879 - 5050 19472.16 157.37877 0 3763.3343 -0.31578957 - 5100 19814.831 93.787624 0 3763.2008 5.3970415 - 5150 18211.407 390.82193 0 3763.3047 8.4423278 - 5200 18828.994 276.3271 0 3763.1778 10.441024 - 5250 20121.332 37.261735 0 3763.4344 -2.2672502 - 5300 17755.337 475.75071 0 3763.7761 3.3792401 - 5350 20033.05 53.761483 0 3763.5855 -3.031072 - 5400 19332.059 183.54479 0 3763.5557 6.0877875 - 5450 19964.421 66.56191 0 3763.677 0.034467069 - 5500 19838.257 89.969443 0 3763.7207 -3.5800893 - 5550 19202.804 207.40212 0 3763.4769 8.5123136 - 5600 19855.825 86.760789 0 3763.7654 1.3832846 - 5650 19060.478 234.22396 0 3763.9421 2.6116735 - 5700 20124.587 37.161564 0 3763.937 3.4519842 - 5750 19304.489 189.01672 0 3763.9221 -0.096371392 - 5800 18516.206 335.07659 0 3764.0036 -4.9526268 - 5850 18093.127 413.01533 0 3763.5945 -3.6663927 - 5900 17303.637 559.08088 0 3763.458 -4.805237 - 5950 19818.733 93.796285 0 3763.932 0.043875363 - 6000 18162.182 400.57864 0 3763.9457 7.4143797 - 6050 18439.177 349.30792 0 3763.9703 -0.92601434 - 6100 18899.456 263.84185 0 3763.741 8.018437 - 6150 17317.004 556.71789 0 3763.5704 10.764267 - 6200 18991.81 246.89696 0 3763.8989 -4.0990586 - 6250 19868.798 84.388048 0 3763.795 0.58061118 - 6300 18989.135 247.26992 0 3763.7763 12.682799 - 6350 15978.578 804.89 0 3763.8858 6.3163773 - 6400 18967.47 251.22915 0 3763.7236 1.3481515 - 6450 19294.369 190.87058 0 3763.9019 -8.5139829 - 6500 19826.451 92.014872 0 3763.5798 1.0125001 - 6550 17480.845 526.28717 0 3763.4807 5.9053655 - 6600 17806.087 465.8384 0 3763.262 21.004433 - 6650 17942.192 439.48981 0 3762.118 2.0212326 - 6700 16468.094 712.95472 0 3762.6018 6.6618901 - 6750 19305.119 188.34815 0 3763.3703 1.8765297 - 6800 19988.201 62.004452 0 3763.5231 -1.6652967 - 6850 20193.079 24.117041 0 3763.5761 -4.1748266 - 6900 20011.596 57.729546 0 3763.5806 -3.6774766 - 6950 18419.577 352.48285 0 3763.5157 -3.8710136 - 7000 19178.531 212.01179 0 3763.5917 5.2484112 - 7050 18754.875 289.8693 0 3762.9942 7.5083851 - 7100 19179.381 211.26035 0 3762.9975 1.8325782 - 7150 18221.392 388.75188 0 3763.0837 -9.4596464 - 7200 19508.765 150.73861 0 3763.4729 -8.4154341 - 7250 16779.268 656.19712 0 3763.4689 3.9284063 - 7300 19184.405 210.6069 0 3763.2744 -7.0049508 - 7350 17914.948 445.90458 0 3763.4876 1.9922265 - 7400 14040.559 1164.2709 0 3764.3744 -25.198045 - 7450 17680.643 489.04226 0 3763.2354 4.6678876 - 7500 15575.048 879.11471 0 3763.3829 5.3335325 - 7550 16738.339 663.36831 0 3763.0607 10.735452 - 7600 18927.126 258.2804 0 3763.3038 -1.3289622 - 7650 17033.929 610.18818 0 3764.6195 15.51609 - 7700 17800.589 463.84003 0 3760.2454 -9.8344679 - 7750 18337.643 367.47891 0 3763.3388 -3.4235631 - 7800 20102.521 40.465427 0 3763.1544 -2.5622118 - 7850 18854.307 271.72975 0 3763.2681 16.38529 - 7900 18769.869 287.08151 0 3762.9832 8.285443 - 7950 19530.556 146.69214 0 3763.4618 2.5699618 - 8000 17967.757 436.48149 0 3763.8439 -13.724493 - 8050 19995.451 60.489084 0 3763.3503 -6.7296549 - 8100 17668.554 491.39156 0 3763.346 -1.5877323 - 8150 17041.937 607.0112 0 3762.9255 29.132719 - 8200 19634.282 127.02828 0 3763.0064 5.4245146 - 8250 19464.43 158.26891 0 3762.7929 -1.0959737 - 8300 18262.088 380.75171 0 3762.6199 -9.5161603 - 8350 19154.678 214.95549 0 3762.118 1.4904442 - 8400 18631.904 312.04844 0 3762.4011 6.200446 - 8450 17326.79 552.9849 0 3761.6497 0.58133511 - 8500 18262.986 380.59746 0 3762.6319 -1.5859109 - 8550 16355.636 733.37813 0 3762.1995 -6.8040182 - 8600 17652.805 494.50385 0 3763.5419 2.9981184 - 8650 16589.75 690.94159 0 3763.1175 -0.61681982 - 8700 18767.632 287.52175 0 3763.0091 -0.15112824 - 8750 19530.676 145.40209 0 3762.194 3.6106484 - 8800 16209.935 760.89243 0 3762.7323 -12.504448 - 8850 19909.854 75.790768 0 3762.8008 1.4759603 - 8900 19162.868 213.40033 0 3762.0797 6.8118408 - 8950 17996.377 429.38719 0 3762.0496 11.126692 - 9000 17366.686 545.41384 0 3761.4667 -5.089277 - 9050 16976.454 618.54424 0 3762.332 -5.533809 - 9100 19419.965 166.18943 0 3762.4793 3.7595663 - 9150 17900.022 448.30981 0 3763.1287 -6.2299514 - 9200 18662.637 306.89813 0 3762.942 -2.0816787 - 9250 19806.478 95.487105 0 3763.3534 -19.715374 - 9300 19065.731 233.31844 0 3764.0093 0.66896622 - 9350 15347.66 921.21669 0 3763.3759 10.777468 - 9400 18056.449 416.32084 0 3760.1078 13.580271 - 9450 19104.743 225.75045 0 3763.6658 -0.57249212 - 9500 18193.488 394.55096 0 3763.7154 -3.8896144 - 9550 17005.07 614.383 0 3763.4701 20.544154 - 9600 18956.557 253.26137 0 3763.7349 1.0366132 - 9650 18278.345 379.38464 0 3764.2634 -11.945363 - 9700 19791.354 98.864736 0 3763.9303 1.0827422 - 9750 19840.264 89.82519 0 3763.9482 -2.1741548 - 9800 19120.304 222.91513 0 3763.7122 -3.392839 - 9850 15643.719 866.53246 0 3763.5175 1.2278747 - 9900 16998.456 616.53609 0 3764.3983 -8.3833815 - 9950 19670.981 121.07532 0 3763.8496 0.76591747 - 10000 16544.589 699.98952 0 3763.8022 -21.503512 -Loop time of 26.9591 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.70095 (2.60005) -Neigh time (%) = 0.258285 (0.958063) -Comm time (%) = 0.131733 (0.488641) -Outpt time (%) = 0.175157 (0.649714) -Other time (%) = 25.693 (95.3035) - -Nlocal: 81 ave 81 max 81 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: 528 ave 528 max 528 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 528 -Ave neighs/atom = 6.51852 -Neighbor list builds = 993 -Dangerous builds = 946 diff --git a/examples/rigid/log.rigid.poems2.5Oct07.linux.1 b/examples/rigid/log.rigid.poems2.5Oct07.linux.1 new file mode 100644 index 0000000000..13e77a56f0 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.5Oct07.linux.1 @@ -0,0 +1,307 @@ +LAMMPS (5 Oct 2007) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.85865 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444672 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15171 0 3764.0939 -1.6134537 + 1550 18147.996 404.12676 0 3764.8668 8.4194772 + 1600 18615.043 317.42465 0 3764.6548 -2.3288964 + 1650 20120.654 38.887931 0 3764.935 -8.7620234 + 1700 19450.906 162.98288 0 3765.0025 2.3254699 + 1750 19374.633 177.3795 0 3765.2744 8.9328779 + 1800 19424.403 167.93973 0 3765.0514 0.081235304 + 1850 17936.331 442.82718 0 3764.3699 6.6008391 + 1900 19982.596 64.40603 0 3764.8868 -2.9530194 + 1950 16215.981 761.88879 0 3764.8481 13.994088 + 2000 18584.381 322.128 0 3763.68 7.1655135 + 2050 20107.966 41.025597 0 3764.723 -0.31094122 + 2100 20002.35 60.589881 0 3764.7288 -6.7919416 + 2150 16949.562 626.63321 0 3765.441 3.5096306 + 2200 20010.952 58.808561 0 3764.5403 -10.86228 + 2250 18982.725 247.00987 0 3762.3292 -0.53791914 + 2300 18401.372 354.86612 0 3762.5275 1.0918754 + 2350 19390.489 172.94794 0 3763.7793 -3.3526861 + 2400 16081.953 786.17478 0 3764.3143 -16.196885 + 2450 18870.833 268.6722 0 3763.2708 11.190569 + 2500 19687.509 117.72716 0 3763.5621 4.3895758 + 2550 18872.588 268.46009 0 3763.3837 -5.65615 + 2600 17016.358 612.26248 0 3763.4398 6.3212358 + 2650 18770.003 287.95779 0 3763.8843 2.3918934 + 2700 19736.664 108.26363 0 3763.2014 -0.29985725 + 2750 19503.072 151.75954 0 3763.4396 -1.6107925 + 2800 18406.518 353.53932 0 3762.1537 21.011956 + 2850 18588.513 320.69228 0 3763.0095 3.8268043 + 2900 20117.999 37.673729 0 3763.2291 0.38606556 + 2950 15648.583 864.90426 0 3762.79 14.652138 + 3000 18110.003 409.12743 0 3762.8316 7.3046692 + 3050 18963.762 251.51142 0 3763.3192 8.8730032 + 3100 19360.233 177.87686 0 3763.1052 -3.003396 + 3150 19397.486 171.24452 0 3763.3715 -8.1894286 + 3200 19861.488 85.443011 0 3763.4963 -7.9892285 + 3250 18129.623 406.06986 0 3763.4075 6.2227065 + 3300 18459.732 345.12915 0 3763.5981 -0.88501113 + 3350 18418.183 352.86898 0 3763.6435 5.1465871 + 3400 18198.833 393.57376 0 3763.7281 17.906799 + 3450 19394.691 171.91415 0 3763.5237 2.3061923 + 3500 17989.487 431.57409 0 3762.9605 4.7722999 + 3550 19839.778 89.464757 0 3763.4977 0.75587352 + 3600 16651.363 679.92046 0 3763.5062 2.5922559 + 3650 19640.809 126.36971 0 3763.5565 3.8009718 + 3700 18760.693 289.25283 0 3763.4552 -0.23256809 + 3750 18422.806 351.8633 0 3763.494 -5.7063428 + 3800 19064.379 232.62039 0 3763.0609 1.9143018 + 3850 20028.147 54.870459 0 3763.7866 -2.0674064 + 3900 18363.903 363.15053 0 3763.8733 -0.83767264 + 3950 19142.068 218.5822 0 3763.4096 1.2533787 + 4000 17657.429 493.09545 0 3762.9897 12.601663 + 4050 19999.996 59.856421 0 3763.5594 0.65351515 + 4100 19031.815 238.72419 0 3763.1343 -2.7080944 + 4150 18380.468 359.73956 0 3763.53 15.388701 + 4200 18317.648 371.13705 0 3763.294 -13.66239 + 4250 18825.075 277.55216 0 3763.6771 7.9673845 + 4300 18865.367 269.84013 0 3763.4266 -3.5057357 + 4350 18873.642 268.1837 0 3763.3026 -1.7780136 + 4400 18916.382 260.35702 0 3763.3908 6.8447807 + 4450 19712.893 112.94768 0 3763.4834 2.0240342 + 4500 14398.025 1098.0138 0 3764.3148 10.385478 + 4550 20022.067 55.986279 0 3763.7765 4.4810795 + 4600 19180.928 211.60561 0 3763.6293 0.30988185 + 4650 19971.505 65.490271 0 3763.9172 -10.108697 + 4700 19829.97 91.602773 0 3763.8194 -0.40679921 + 4750 19246.766 199.64331 0 3763.8593 -1.2506428 + 4800 19631.666 128.40837 0 3763.902 -2.040334 + 4850 19947.67 70.094361 0 3764.1073 -0.78294536 + 4900 19465.259 159.54674 0 3764.2242 -4.9676397 + 4950 17477.587 527.80906 0 3764.3993 14.21063 + 5000 20084.743 44.912413 0 3764.3094 -2.1726035 + 5050 17272.98 565.5041 0 3764.2042 -9.5226681 + 5100 19781.281 100.98301 0 3764.1832 1.8979179 + 5150 17633.952 498.58541 0 3764.1321 13.595063 + 5200 19610.188 132.81351 0 3764.3297 -2.8574796 + 5250 19519.474 149.381 0 3764.0985 0.34060773 + 5300 18714.208 298.54457 0 3764.1386 4.0211125 + 5350 19134.687 220.83624 0 3764.2968 6.6237377 + 5400 18379.28 360.44805 0 3764.0185 4.259352 + 5450 15537.658 886.81447 0 3764.1586 20.286717 + 5500 19533.983 146.53005 0 3763.9344 -6.5895297 + 5550 18959.278 253.13334 0 3764.1108 5.7507497 + 5600 19132.581 221.01922 0 3764.0898 2.7244388 + 5650 17943.188 441.39829 0 3764.2109 8.0028833 + 5700 17548.004 514.31011 0 3763.9406 2.2500386 + 5750 18131.629 406.4959 0 3764.205 5.2965619 + 5800 18853.962 271.8568 0 3763.3312 -1.7826489 + 5850 19833.936 91.028067 0 3763.9792 -1.9914832 + 5900 19690.909 117.60196 0 3764.0665 5.6772373 + 5950 18757.783 290.52181 0 3764.1853 5.8206362 + 6000 17998.199 431.27274 0 3764.2725 0.083704718 + 6050 18502.246 337.39216 0 3763.734 3.3273079 + 6100 20089.48 44.192378 0 3764.4664 0.68769167 + 6150 20017.292 57.474329 0 3764.3803 -3.3015592 + 6200 18928.553 259.01047 0 3764.2981 0.23705671 + 6250 20092.994 43.38052 0 3764.3053 -1.5299825 + 6300 19166.273 214.9146 0 3764.2243 -10.477528 + 6350 20184.081 26.406542 0 3764.1993 0.70992951 + 6400 19936.269 72.125456 0 3764.027 4.547003 + 6450 19426.521 166.55133 0 3764.0552 11.632463 + 6500 16977.51 621.49704 0 3765.4804 11.786242 + 6550 20135.186 35.324124 0 3764.0623 -0.16522965 + 6600 19606.614 132.91803 0 3763.7725 -0.61848508 + 6650 18309.085 373.80514 0 3764.3765 -1.7012386 + 6700 19975.746 64.76507 0 3763.9772 -1.5629614 + 6750 19007.784 244.00603 0 3763.9661 6.9564316 + 6800 19789.033 99.121949 0 3763.7576 -2.2131506 + 6850 18882.807 266.99644 0 3763.8126 2.4030624 + 6900 19391.989 172.92061 0 3764.0297 -1.5324267 + 6950 18629.076 314.26692 0 3764.0959 -4.1954944 + 7000 19808.66 95.779871 0 3764.0503 -1.3370578 + 7050 18887.077 266.02979 0 3763.6367 2.774529 + 7100 18580.757 322.65858 0 3763.5395 -2.1890265 + 7150 16163.557 770.98499 0 3764.2363 20.131822 + 7200 19186.484 210.55048 0 3763.6031 -0.89301479 + 7250 20029.759 54.832558 0 3764.0472 2.3684305 + 7300 19261.729 197.02825 0 3764.0151 2.8701583 + 7350 19164.529 214.95337 0 3763.9402 8.0231456 + 7400 19800.742 97.184346 0 3763.9885 3.993226 + 7450 19816.878 94.252523 0 3764.0447 1.4394826 + 7500 19614.542 131.7474 0 3764.0701 6.1725294 + 7550 19639.188 127.26814 0 3764.1547 9.0025265 + 7600 17857.045 457.8061 0 3764.6663 7.9940245 + 7650 19476.582 157.57506 0 3764.3496 -5.4364947 + 7700 19178.69 212.93777 0 3764.5471 -5.9629802 + 7750 19881.136 82.821376 0 3764.5132 -8.3396437 + 7800 18361.619 364.22947 0 3764.5293 -4.5390987 + 7850 19681.473 119.75558 0 3764.4729 -0.74705901 + 7900 19146.391 218.84806 0 3764.4761 -1.5368503 + 7950 19015.66 242.97309 0 3764.3916 3.3627424 + 8000 18953.108 254.65237 0 3764.4871 -0.80075758 + 8050 18394.217 356.97127 0 3763.3078 12.192418 + 8100 20003.88 60.047797 0 3764.4699 1.7147703 + 8150 18837.189 276.08871 0 3764.4571 -4.7061952 + 8200 18490.393 339.89616 0 3764.0431 8.0876507 + 8250 18934.911 258.01382 0 3764.4789 -2.2722023 + 8300 18992.532 247.22587 0 3764.3614 -5.5757488 + 8350 18734.381 294.85715 0 3764.187 -1.6784471 + 8400 19096.231 227.81027 0 3764.1493 5.0013345 + 8450 18122.103 408.1265 0 3764.0716 0.29367221 + 8500 18456.948 345.89622 0 3763.8496 -1.2953924 + 8550 16179.751 768.08513 0 3764.3354 -15.783038 + 8600 19701.886 115.3429 0 3763.8404 -6.1300317 + 8650 19780.208 100.82835 0 3763.8298 0.93136385 + 8700 18515.649 335.16403 0 3763.988 10.678559 + 8750 17012.98 613.44187 0 3763.9937 12.4263 + 8800 17036.007 609.07499 0 3763.891 5.3177704 + 8850 19101.348 226.51778 0 3763.8045 -2.726039 + 8900 17986.965 431.79479 0 3762.7143 -4.4254578 + 8950 19880.063 82.363637 0 3763.8567 1.5026042 + 9000 19828.576 92.071674 0 3764.0302 -1.7569687 + 9050 19721.773 111.92169 0 3764.1018 -3.0171895 + 9100 17390.413 543.64757 0 3764.0944 5.3417629 + 9150 19364.081 177.94004 0 3763.881 6.3844136 + 9200 16827.754 644.56015 0 3760.8109 5.0809124 + 9250 17426.564 536.70058 0 3763.842 18.414202 + 9300 19937.674 71.616041 0 3763.7778 -0.94895536 + 9350 18256.386 383.04188 0 3763.854 6.0361903 + 9400 19219.405 204.62722 0 3763.7762 1.1760521 + 9450 19410.161 169.19165 0 3763.6659 -2.8855494 + 9500 18347.623 365.56603 0 3763.274 5.0517322 + 9550 15380.886 915.82705 0 3764.1393 -4.7478422 + 9600 18171.855 398.91387 0 3764.0721 4.9262284 + 9650 19654.551 124.46991 0 3764.2016 -5.107423 + 9700 18617.556 316.25119 0 3763.9468 2.1271053 + 9750 19582.424 137.92448 0 3764.2992 2.0390597 + 9800 19779.785 101.3667 0 3764.2899 0.35055578 + 9850 19505.552 152.25257 0 3764.3919 -6.1300408 + 9900 19673.685 121.19565 0 3764.4706 -3.5337791 + 9950 19555.722 142.8602 0 3764.2902 -8.3414781 + 10000 19032.018 239.75987 0 3764.2076 -1.413483 +Loop time of 7.50411 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.207226 (2.7615) +Neigh time (%) = 0.092211 (1.22881) +Comm time (%) = 0.0210001 (0.279849) +Outpt time (%) = 0.0277221 (0.369426) +Other time (%) = 7.15595 (95.3604) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69 ave 69 max 69 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 617 ave 617 max 617 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 617 +Ave neighs/atom = 7.61728 +Neighbor list builds = 994 +Dangerous builds = 957 diff --git a/examples/rigid/log.rigid.poems2.5Oct07.linux.4 b/examples/rigid/log.rigid.poems2.5Oct07.linux.4 new file mode 100644 index 0000000000..daf789a99b --- /dev/null +++ b/examples/rigid/log.rigid.poems2.5Oct07.linux.4 @@ -0,0 +1,307 @@ +LAMMPS (5 Oct 2007) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.66757 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15173 0 3764.0939 -1.6134533 + 1550 18147.996 404.12676 0 3764.8668 8.4194777 + 1600 18615.043 317.42467 0 3764.6548 -2.3288946 + 1650 20120.654 38.887921 0 3764.935 -8.762026 + 1700 19450.907 162.98278 0 3765.0025 2.3254718 + 1750 19374.632 177.37959 0 3765.2744 8.9328776 + 1800 19424.403 167.93969 0 3765.0514 0.081232329 + 1850 17936.282 442.8362 0 3764.3699 6.6009729 + 1900 19982.596 64.40613 0 3764.8868 -2.9529967 + 1950 16215.904 761.90316 0 3764.8484 13.994458 + 2000 18584.405 322.1235 0 3763.68 7.165446 + 2050 20107.966 41.025691 0 3764.723 -0.3109207 + 2100 20002.34 60.591745 0 3764.7288 -6.7919639 + 2150 16949.68 626.61132 0 3765.441 3.5092215 + 2200 20010.952 58.808395 0 3764.5403 -10.862215 + 2250 18982.727 247.0094 0 3762.3292 -0.53801024 + 2300 18401.329 354.87401 0 3762.5275 1.0919825 + 2350 19390.509 172.94434 0 3763.7793 -3.3525766 + 2400 16081.279 786.29986 0 3764.3144 -16.198999 + 2450 18870.586 268.71771 0 3763.2706 11.19479 + 2500 19687.968 117.64184 0 3763.5619 4.3854981 + 2550 18871.552 268.652 0 3763.3839 -5.6598123 + 2600 17018.095 611.94054 0 3763.4396 6.3151274 + 2650 18759.886 289.83493 0 3763.8878 2.4039285 + 2700 19740.164 107.62639 0 3763.2122 -0.31805782 + 2750 19516.266 149.31294 0 3763.4362 -1.6224242 + 2800 18358.662 362.49198 0 3762.2443 21.770839 + 2850 18467.52 343.09706 0 3763.0082 4.342304 + 2900 20135.574 34.417701 0 3763.2277 0.8588441 + 2950 15515.162 889.21195 0 3762.3902 14.080583 + 3000 17723.38 481.44112 0 3763.5486 14.722181 + 3050 18381.135 359.45826 0 3763.3721 9.9835574 + 3100 18332.511 367.78445 0 3762.694 -7.3886742 + 3150 18614.425 316.1034 0 3763.2192 -7.74568 + 3200 19729.936 109.5559 0 3763.2478 -7.7288763 + 3250 19571.827 138.77853 0 3763.1909 5.3260642 + 3300 19186.831 210.15319 0 3763.2701 7.0964241 + 3350 19051.087 235.32511 0 3763.3042 7.0039984 + 3400 17984.107 432.92585 0 3763.316 19.525709 + 3450 19816.121 93.469153 0 3763.1212 0.93406105 + 3500 16116.964 778.79932 0 3763.4223 -16.392874 + 3550 18360.791 362.73696 0 3762.8834 -1.6393592 + 3600 17932.917 442.36364 0 3763.2742 -4.5282005 + 3650 19361.767 177.4835 0 3762.996 2.9535353 + 3700 16171.192 768.93741 0 3763.6026 13.746643 + 3750 20139.436 33.882035 0 3763.4072 -3.2396345 + 3800 18828.356 276.44957 0 3763.1821 2.0167175 + 3850 19014.023 242.34928 0 3763.4646 2.3037896 + 3900 19034.919 238.55055 0 3763.5356 4.6417259 + 3950 19853.566 86.934921 0 3763.5211 4.020036 + 4000 17410.693 538.34577 0 3762.5482 17.937275 + 4050 18207.896 391.06826 0 3762.9008 -13.757726 + 4100 18748.708 290.98835 0 3762.9713 6.8943352 + 4150 19092.604 227.91853 0 3763.5859 -12.012562 + 4200 19018.091 241.36001 0 3763.2286 -9.5160387 + 4250 18553.516 326.97602 0 3762.8124 5.1024293 + 4300 19542.465 144.55553 0 3763.5304 -0.97016723 + 4350 19572.434 138.77149 0 3763.2962 9.1238295 + 4400 18083.797 413.92688 0 3762.7782 17.661884 + 4450 17781.707 470.15252 0 3763.0613 -1.3908584 + 4500 19262.581 196.41226 0 3763.5569 5.074293 + 4550 18806.096 280.69738 0 3763.3077 5.9144884 + 4600 19517.266 149.26286 0 3763.5713 -4.2465886 + 4650 19293.839 190.60331 0 3763.5364 3.9562273 + 4700 20020.726 55.972466 0 3763.5143 -2.3803598 + 4750 16849.887 643.26477 0 3763.6142 -2.8239991 + 4800 19467.28 158.31839 0 3763.3703 1.9307755 + 4850 16085.83 784.93021 0 3763.7876 16.475843 + 4900 18548.452 328.61463 0 3763.5132 3.695187 + 4950 19562.121 140.7768 0 3763.3918 1.6766545 + 5000 19780.594 100.31445 0 3763.3874 -0.92620318 + 5050 19194.995 208.38129 0 3763.0101 0.26783276 + 5100 19733.961 109.06337 0 3763.5006 0.27826035 + 5150 18843.5 273.87259 0 3763.4096 -3.5972982 + 5200 18267.619 380.45635 0 3763.3487 -5.2213257 + 5250 19901.908 77.638143 0 3763.1766 1.3122552 + 5300 20082.057 44.306706 0 3763.2061 -2.4604467 + 5350 20193.276 23.761629 0 3763.2572 -8.4318408 + 5400 18586.333 321.21055 0 3763.1241 5.4145024 + 5450 19648.659 124.63315 0 3763.2737 6.4549249 + 5500 18019.685 426.28948 0 3763.2682 12.7881 + 5550 19413.24 168.33551 0 3763.3799 7.3958351 + 5600 19829.59 91.368789 0 3763.5152 0.83457152 + 5650 19599.629 133.95295 0 3763.5139 -9.1316761 + 5700 18892.535 264.75128 0 3763.369 -8.4630056 + 5750 17332.055 553.8539 0 3763.4937 5.5764294 + 5800 18937.996 256.27604 0 3763.3124 -1.7680836 + 5850 18935.096 256.66743 0 3763.1666 2.7990463 + 5900 19246.314 198.58541 0 3762.7177 -10.18878 + 5950 19064.902 232.27842 0 3762.8159 5.896414 + 6000 18910.575 261.01328 0 3762.9717 11.211577 + 6050 18241.651 385.42117 0 3763.5047 6.2473395 + 6100 18371.637 361.13935 0 3763.2943 -8.1327668 + 6150 19597.492 134.3395 0 3763.5046 -2.844692 + 6200 18966.681 251.14795 0 3763.4964 4.0508771 + 6250 19725.66 110.57417 0 3763.4742 2.8923514 + 6300 19777.698 100.81204 0 3763.3488 1.6114823 + 6350 19512.324 149.87637 0 3763.2697 4.204974 + 6400 19608.358 132.09749 0 3763.2749 -1.7418241 + 6450 17294.29 560.94783 0 3763.594 6.4084803 + 6500 19897.266 78.81475 0 3763.4937 2.7043995 + 6550 17650.208 494.91299 0 3763.47 9.0439806 + 6600 19516.97 148.97877 0 3763.2325 0.47517513 + 6650 19161.653 214.9208 0 3763.3751 4.8336255 + 6700 18546.409 328.71595 0 3763.2361 -1.1258231 + 6750 19722.205 111.08053 0 3763.3407 -2.6690388 + 6800 18160.917 400.39781 0 3763.5306 -2.1321021 + 6850 18985.132 247.45871 0 3763.2239 -3.0257594 + 6900 18197.845 393.27161 0 3763.2429 -6.2849136 + 6950 19292.948 190.70428 0 3763.4724 -0.2746822 + 7000 18162.705 400.08758 0 3763.5514 8.1392322 + 7050 19144.658 217.17351 0 3762.4805 6.3830626 + 7100 19859.481 86.004196 0 3763.6858 4.4029967 + 7150 19951.114 68.976177 0 3763.6269 -2.4961326 + 7200 18690.673 302.37196 0 3763.6077 -4.5634051 + 7250 20072.267 46.64976 0 3763.7362 -2.9234817 + 7300 19802.31 96.566103 0 3763.6606 -9.673373 + 7350 18934.789 257.39289 0 3763.8353 10.242735 + 7400 18132.763 406.2528 0 3764.1719 21.985476 + 7450 18809.496 279.90667 0 3763.1467 6.5415215 + 7500 18603.778 318.26876 0 3763.4129 2.2139465 + 7550 18825.588 277.13979 0 3763.3597 -8.5836021 + 7600 19863.494 85.234785 0 3763.6596 -4.9490306 + 7650 19733.526 109.19856 0 3763.5553 -2.8842968 + 7700 18842.988 274.07168 0 3763.514 6.5090605 + 7750 17967.229 435.79419 0 3763.0589 1.5454881 + 7800 19986.174 62.478642 0 3763.622 -4.3975451 + 7850 19183.467 210.70932 0 3763.2032 7.2232158 + 7900 19165.788 214.39645 0 3763.6164 -1.9936671 + 7950 17850.792 456.65446 0 3762.3568 4.9920751 + 8000 17416.367 538.20465 0 3763.4578 8.3712154 + 8050 17539.364 515.49314 0 3763.5234 5.7983722 + 8100 19599.458 134.08169 0 3763.611 0.050190112 + 8150 18451.124 346.51477 0 3763.3896 -0.31971187 + 8200 19520.289 148.79661 0 3763.665 -0.37655235 + 8250 18009.726 428.65646 0 3763.791 12.334752 + 8300 19254.468 198.35776 0 3763.9999 3.2780544 + 8350 18543.206 330.18375 0 3764.1108 -0.14397952 + 8400 19089.565 229.03143 0 3764.136 2.2146135 + 8450 19826.77 92.517057 0 3764.1412 -1.5295739 + 8500 19290.72 191.90153 0 3764.257 1.2067524 + 8550 19990.535 62.347576 0 3764.2985 -5.2756748 + 8600 18996.842 246.29087 0 3764.2245 -4.2702662 + 8650 19568.365 140.45016 0 3764.2214 -1.4459497 + 8700 17391.521 543.55339 0 3764.2054 7.3055993 + 8750 17441.338 534.55054 0 3764.4279 12.058068 + 8800 17407.234 539.71642 0 3763.2783 11.370921 + 8850 18475.444 342.68821 0 3764.0668 7.3418663 + 8900 19342.369 182.1774 0 3764.0975 -1.9970867 + 8950 19702.979 115.34039 0 3764.0403 -6.6636478 + 9000 18338.553 367.40177 0 3763.43 8.660833 + 9050 19679.575 119.49987 0 3763.8655 6.3155352 + 9100 19713.615 113.2394 0 3763.9089 -5.0522536 + 9150 19607.616 132.85782 0 3763.8978 -12.125813 + 9200 18353.903 365.0693 0 3763.9402 5.1311422 + 9250 19350.537 180.214 0 3763.6467 5.2774343 + 9300 19829.13 91.74226 0 3763.8033 -8.7056377 + 9350 19654.14 124.18492 0 3763.8404 2.0534892 + 9400 19563.326 140.83247 0 3763.6707 -1.7296208 + 9450 19015.606 242.32448 0 3763.733 5.2722326 + 9500 15616.381 871.90619 0 3763.8286 1.4607769 + 9550 19642.243 126.36686 0 3763.8192 1.0069869 + 9600 19243.455 200.00678 0 3763.6096 -6.9217991 + 9650 18799.751 282.4098 0 3763.8452 6.3838404 + 9700 18467.275 344.23145 0 3764.0971 15.574307 + 9750 20096.449 42.195403 0 3763.76 -3.1646504 + 9800 18150.948 403.04589 0 3764.3326 7.115992 + 9850 17178.232 582.7442 0 3763.8982 0.12709213 + 9900 18993.157 246.62084 0 3763.8722 -0.99468489 + 9950 17654.373 494.73751 0 3764.0658 -7.2917465 + 10000 17814.181 464.92441 0 3763.8468 6.3263397 +Loop time of 12.2379 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0627404 (0.512674) +Neigh time (%) = 0.0298207 (0.243675) +Comm time (%) = 3.19585 (26.1144) +Outpt time (%) = 0.162907 (1.33117) +Other time (%) = 8.78656 (71.7981) + +Nlocal: 20.25 ave 43 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 17.25 ave 41 max 2 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 181.25 ave 467 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 725 +Ave neighs/atom = 8.95062 +Neighbor list builds = 993 +Dangerous builds = 953 diff --git a/examples/shear/in.shear b/examples/shear/in.shear index 174897abf4..828b867df9 100644 --- a/examples/shear/in.shear +++ b/examples/shear/in.shear @@ -59,7 +59,8 @@ velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 partial 0 1 1 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d dump 1 all atom 100 dump.shear thermo 100 diff --git a/examples/shear/in.shear.void b/examples/shear/in.shear.void index a54d8dee8d..76f8eaba65 100644 --- a/examples/shear/in.shear.void +++ b/examples/shear/in.shear.void @@ -59,7 +59,8 @@ velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 partial 0 1 1 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d dump 1 all atom 100 dump.shear thermo 100 diff --git a/examples/shear/log.shear.22Jun07.linux.1 b/examples/shear/log.shear.5Oct07.linux.1 similarity index 89% rename from examples/shear/log.shear.22Jun07.linux.1 rename to examples/shear/log.shear.5Oct07.linux.1 index 8577f35527..c8f644c135 100644 --- a/examples/shear/log.shear.22Jun07.linux.1 +++ b/examples/shear/log.shear.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.92854 Mbytes +Memory usage per processor = 1.83284 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 -Loop time of 1.25061 on 1 procs for 100 steps with 1912 atoms +Loop time of 0.472707 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 1.16404 (93.0782) -Neigh time (%) = 0.037578 (3.00478) -Comm time (%) = 0.012906 (1.03198) -Outpt time (%) = 0.001262 (0.100911) -Other time (%) = 0.034818 (2.78409) +Pair time (%) = 0.448392 (94.8562) +Neigh time (%) = 0.0124369 (2.63099) +Comm time (%) = 0.0028851 (0.610336) +Outpt time (%) = 0.000266552 (0.0563884) +Other time (%) = 0.0087266 (1.84609) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -105,7 +105,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 2.00339 Mbytes +Memory usage per processor = 1.90769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083 @@ -135,16 +135,16 @@ Step Temp E_pair E_mol TotEng Press Volume 2500 291.59698 -8160.1078 0 -8125.3684 2248.0287 22592.358 2600 304.33702 -8161.3244 0 -8125.0673 3566.8213 22704.709 2700 308.4539 -8163.6628 0 -8126.9152 1887.5801 22825.608 - 2800 309.42404 -8163.7723 0 -8126.9092 -395.06508 22946.507 + 2800 309.42404 -8163.7723 0 -8126.9092 -395.06509 22946.507 2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176 3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969 -Loop time of 41.7807 on 1 procs for 3000 steps with 1912 atoms +Loop time of 14.4864 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 38.0687 (91.1155) -Neigh time (%) = 2.03169 (4.86276) -Comm time (%) = 0.401437 (0.960819) -Outpt time (%) = 0.279676 (0.66939) -Other time (%) = 0.999203 (2.39154) +Pair time (%) = 13.3795 (92.359) +Neigh time (%) = 0.673748 (4.65089) +Comm time (%) = 0.0912595 (0.629965) +Outpt time (%) = 0.0802267 (0.553805) +Other time (%) = 0.261669 (1.80631) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.22Jun07.liberty.4 b/examples/shear/log.shear.5Oct07.linux.4 similarity index 90% rename from examples/shear/log.shear.22Jun07.liberty.4 rename to examples/shear/log.shear.5Oct07.linux.4 index f21d560dbd..c62904d0e3 100644 --- a/examples/shear/log.shear.22Jun07.liberty.4 +++ b/examples/shear/log.shear.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.68686 Mbytes +Memory usage per processor = 1.58048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 -Loop time of 0.207772 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.189535 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 0.172011 (82.7884) -Neigh time (%) = 0.0050208 (2.4165) -Comm time (%) = 0.0227784 (10.9632) -Outpt time (%) = 0.000707865 (0.340693) -Other time (%) = 0.00725383 (3.49125) +Pair time (%) = 0.140565 (74.163) +Neigh time (%) = 0.00305724 (1.61302) +Comm time (%) = 0.0334975 (17.6735) +Outpt time (%) = 0.00156158 (0.823902) +Other time (%) = 0.0108537 (5.7265) Nlocal: 478 ave 490 max 468 min Histogram: 2 0 0 0 0 0 0 1 0 1 @@ -105,7 +105,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.70559 Mbytes +Memory usage per processor = 1.59921 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781 100 297.48776 -8255.7637 0 -8220.3225 1519.5936 19869.252 @@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 305.74412 -8166.2652 0 -8129.8404 1099.7498 22952.613 2900 301.2671 -8170.7739 0 -8134.8825 -2699.4417 23073.512 3000 300 -8171.8299 0 -8136.0895 -3656.4591 23189.527 -Loop time of 6.63055 on 4 procs for 3000 steps with 1912 atoms +Loop time of 5.98471 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 5.21397 (78.6355) -Neigh time (%) = 0.273334 (4.12235) -Comm time (%) = 0.765037 (11.5381) -Outpt time (%) = 0.153763 (2.31901) -Other time (%) = 0.224447 (3.38504) +Pair time (%) = 4.36826 (72.9904) +Neigh time (%) = 0.166 (2.77374) +Comm time (%) = 1.06441 (17.7855) +Outpt time (%) = 0.103711 (1.73293) +Other time (%) = 0.282329 (4.7175) Nlocal: 478 ave 508 max 449 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/shear/log.shear.void.22Jun07.linux.1 b/examples/shear/log.shear.void.5Oct07.linux.1 similarity index 90% rename from examples/shear/log.shear.void.22Jun07.linux.1 rename to examples/shear/log.shear.void.5Oct07.linux.1 index affc42b968..63676b6c09 100644 --- a/examples/shear/log.shear.void.22Jun07.linux.1 +++ b/examples/shear/log.shear.void.5Oct07.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -64,20 +64,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.91124 Mbytes +Memory usage per processor = 1.81554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 -Loop time of 1.06407 on 1 procs for 100 steps with 1708 atoms +Loop time of 0.399197 on 1 procs for 100 steps with 1708 atoms -Pair time (%) = 0.989223 (92.9663) -Neigh time (%) = 0.030778 (2.89249) -Comm time (%) = 0.01177 (1.10613) -Outpt time (%) = 0.001512 (0.142096) -Other time (%) = 0.030783 (2.89296) +Pair time (%) = 0.378222 (94.7456) +Neigh time (%) = 0.0104914 (2.62812) +Comm time (%) = 0.00255919 (0.641083) +Outpt time (%) = 0.00010705 (0.0268163) +Other time (%) = 0.00781775 (1.95837) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -106,7 +106,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.97639 Mbytes +Memory usage per processor = 1.8807 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704 100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065 2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84 3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96 -Loop time of 33.1295 on 1 procs for 3000 steps with 1708 atoms +Loop time of 12.2732 on 1 procs for 3000 steps with 1708 atoms -Pair time (%) = 29.994 (90.5356) -Neigh time (%) = 1.58958 (4.79809) -Comm time (%) = 0.381225 (1.15071) -Outpt time (%) = 0.25781 (0.778188) -Other time (%) = 0.906904 (2.73745) +Pair time (%) = 11.3526 (92.4988) +Neigh time (%) = 0.53454 (4.35535) +Comm time (%) = 0.0808377 (0.658653) +Outpt time (%) = 0.0702653 (0.57251) +Other time (%) = 0.234991 (1.91467) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.void.22Jun07.liberty.4 b/examples/shear/log.shear.void.5Oct07.linux.4 similarity index 90% rename from examples/shear/log.shear.void.22Jun07.liberty.4 rename to examples/shear/log.shear.void.5Oct07.linux.4 index d77dc1ed0f..5a279696fe 100644 --- a/examples/shear/log.shear.void.22Jun07.liberty.4 +++ b/examples/shear/log.shear.void.5Oct07.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (22 June 2007) +LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal @@ -64,20 +64,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.67464 Mbytes +Memory usage per processor = 1.56826 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 -Loop time of 0.17824 on 4 procs for 100 steps with 1708 atoms +Loop time of 0.175596 on 4 procs for 100 steps with 1708 atoms -Pair time (%) = 0.14804 (83.0562) -Neigh time (%) = 0.00533068 (2.99073) -Comm time (%) = 0.0173439 (9.73062) -Outpt time (%) = 0.000686049 (0.384901) -Other time (%) = 0.00684005 (3.83754) +Pair time (%) = 0.127219 (72.4499) +Neigh time (%) = 0.00340176 (1.93726) +Comm time (%) = 0.0339646 (19.3424) +Outpt time (%) = 0.00146151 (0.832309) +Other time (%) = 0.00954908 (5.43808) Nlocal: 427 ave 435 max 419 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -106,7 +106,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.69123 Mbytes +Memory usage per processor = 1.58485 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728 2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84 3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739 -Loop time of 5.65794 on 4 procs for 3000 steps with 1708 atoms +Loop time of 5.30767 on 4 procs for 3000 steps with 1708 atoms -Pair time (%) = 4.48969 (79.352) -Neigh time (%) = 0.226591 (4.00482) -Comm time (%) = 0.582767 (10.3) -Outpt time (%) = 0.15564 (2.75081) -Other time (%) = 0.203256 (3.5924) +Pair time (%) = 3.78616 (71.3338) +Neigh time (%) = 0.143241 (2.69876) +Comm time (%) = 1.00603 (18.9543) +Outpt time (%) = 0.100404 (1.89167) +Other time (%) = 0.271834 (5.12153) Nlocal: 427 ave 441 max 415 min Histogram: 2 0 0 0 0 0 0 1 0 1