From 8a8636f056bb1184e7d8560a17a74e9f84b72121 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 12 Feb 2014 23:09:42 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11551 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/DIFFUSE/README | 61 ++++++++ examples/DIFFUSE/in.msd.2d | 62 ++++++++ examples/DIFFUSE/in.vacf.2d | 63 ++++++++ examples/DIFFUSE/log.msd.2d.1Feb14 | 223 +++++++++++++++++++++++++++ examples/DIFFUSE/log.vacf.2d.1Feb14 | 224 ++++++++++++++++++++++++++++ 5 files changed, 633 insertions(+) create mode 100644 examples/DIFFUSE/README create mode 100644 examples/DIFFUSE/in.msd.2d create mode 100644 examples/DIFFUSE/in.vacf.2d create mode 100644 examples/DIFFUSE/log.msd.2d.1Feb14 create mode 100644 examples/DIFFUSE/log.vacf.2d.1Feb14 diff --git a/examples/DIFFUSE/README b/examples/DIFFUSE/README new file mode 100644 index 0000000000..df2a675f73 --- /dev/null +++ b/examples/DIFFUSE/README @@ -0,0 +1,61 @@ +This directory has 2 scripts that compute the diffusion coefficient of +a 2d Lennard-Jones fluid using 2 different methods. See the +discussion in Section 6.22 of the manual for an overview of the +methods and pointers to doc pages for the commands which implement +them. + +These scripts are provided for illustration purposes. No guarantee is +made that the systems are fully equilibrated or that the runs are long +enough to generate good statistics and highly accurate results. + +------------- + +These are the 2 methods for computing the diffusion coefficient. The +first computes the slope of the mean-squared displacement (MSD) of the +atoms. The second time-integrates the velocity-auto-correlation +function (VACF) for the system. In both cases a single time origin is +used. This allows the diffusion coefficient to be estimated +on-the-fly using variables in the LAMMPS input scripts. For better +statistics you typically want to use multiple time origins, +post-processing the data from dump files. + +in.msd.2d = mean-squared displacement (MSD) +in.vacf.2d = velocity auto-correlation function (VACF) + +Both systems have 3200 atoms and run for 100000 timesteps, after +equilibration. + +The scripts were both run on 8 processors. They both run in about 10 +seconds and produce the accompanying log files. + +The state point of the LJ fluid is rho* = 0.6, T* = 1.0, and Rcut = +2.5 sigma. + +------------- + +Here is how to extract the diffusion coefficient from the log file +output for each method. + +(1) in.msd.2d + +The 3rd column of output is the instantaneous mean-squared +displacment, which grows over time. The 4th column estimates the +slope of the MSD from its two end-points, and uses it to compute the +diffusion coefficient. The 5th column fits a straight line to the +entire (growing) set of MSD data and uses the slope of the line to +compute the diffusion coefficient. You can see that both measures +give roughly the same answer and rapidly become roughly constant for +the 100K step simulation. + +Dcoeff = 0.36 + +(2) in.vacf.2d + +The 3rd column of output is the instantaneous velocity +auto-correlation function (VACF). The 4th column is the +time-integration of the VACF (for every timestep), integrated up to +that point in time, converted into the diffusion coefficient. You can +see the VACF approach gives a more noise, fluctuating value for the +diffusion coefficient, compared to the MSD approach. + +Dcoeff = 0.25 to 0.45 diff --git a/examples/DIFFUSE/in.msd.2d b/examples/DIFFUSE/in.msd.2d new file mode 100644 index 0000000000..e788d57efb --- /dev/null +++ b/examples/DIFFUSE/in.msd.2d @@ -0,0 +1,62 @@ +# sample LAMMPS input script for diffusion of 2d LJ liquid +# mean-squared displacement via compute msd + +# settings + +variable x equal 40 +variable y equal 40 + +variable rho equal 0.6 +variable t equal 1.0 +variable rc equal 2.5 + +# problem setup + +units lj +dimension 2 +atom_style atomic +neigh_modify delay 0 every 1 + +lattice sq2 ${rho} +region simbox block 0 $x 0 $y -0.1 0.1 +create_box 1 simbox +create_atoms 1 box + +pair_style lj/cut ${rc} +pair_coeff * * 1 1 + +mass * 1.0 +velocity all create $t 97287 + +fix 1 all nve +fix 2 all langevin $t $t 0.1 498094 +fix 3 all enforce2d + +# equilibration run + +thermo 1000 +run 5000 + +unfix 2 + +# data gathering run + +reset_timestep 0 + +# factor of 4 in 2 variables is for 2d + +compute msd all msd com yes +variable twopoint equal c_msd[4]/4/(step*dt+1.0e-6) +fix 9 all vector 10 c_msd[4] +variable fitslope equal slope(f_9)/4/(10*dt) + +thermo_style custom step temp c_msd[4] v_twopoint v_fitslope + +# only need to run for 10K steps to make a good 100-frame movie + +#dump 1 all custom 1 tmp.dump id type vx vy vz + +#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2 + +thermo 1000 +run 100000 diff --git a/examples/DIFFUSE/in.vacf.2d b/examples/DIFFUSE/in.vacf.2d new file mode 100644 index 0000000000..e2257a9e31 --- /dev/null +++ b/examples/DIFFUSE/in.vacf.2d @@ -0,0 +1,63 @@ +# sample LAMMPS input script for diffusion of 2d LJ liquid +# mean-squared displacement via compute msd + +# settings + +variable x equal 40 +variable y equal 40 + +variable rho equal 0.6 +variable t equal 1.0 +variable rc equal 2.5 + +# problem setup + +units lj +dimension 2 +atom_style atomic +neigh_modify delay 0 every 1 + +lattice sq2 ${rho} +region simbox block 0 $x 0 $y -0.1 0.1 +create_box 1 simbox +create_atoms 1 box + +pair_style lj/cut ${rc} +pair_coeff * * 1 1 + +mass * 1.0 +velocity all create $t 97287 + +fix 1 all nve +fix 2 all langevin $t $t 0.1 498094 +fix 3 all enforce2d + +# equilibration run + +thermo 1000 +run 5000 + +unfix 2 + +# data gathering run + +reset_timestep 0 + +compute vacf all vacf +fix 4 all ave/time 1 1 1 c_vacf[4] #file tmp.vacf + +# factor of 0.5 is for 2d + +fix 5 all vector 1 c_vacf[4] +variable vacf equal 0.5*dt*trap(f_5) + +thermo_style custom step temp c_vacf[4] v_vacf + +# only need to run for 10K steps to make a good 100-frame movie + +#dump 1 all custom 1 tmp.dump id type vx vy vz + +#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2 + +thermo 1000 +run 100000 diff --git a/examples/DIFFUSE/log.msd.2d.1Feb14 b/examples/DIFFUSE/log.msd.2d.1Feb14 new file mode 100644 index 0000000000..ac5b21f6f0 --- /dev/null +++ b/examples/DIFFUSE/log.msd.2d.1Feb14 @@ -0,0 +1,223 @@ +LAMMPS (12 Feb 2014) +# sample LAMMPS input script for diffusion of 2d LJ liquid +# mean-squared displacement via compute msd + +# settings + +variable x equal 40 +variable y equal 40 + +variable rho equal 0.6 +variable t equal 1.0 +variable rc equal 2.5 + +# problem setup + +units lj +dimension 2 +atom_style atomic +neigh_modify delay 0 every 1 + +lattice sq2 ${rho} +lattice sq2 0.6 +Lattice spacing in x,y,z = 1.82574 1.82574 1.82574 +region simbox block 0 $x 0 $y -0.1 0.1 +region simbox block 0 40 0 $y -0.1 0.1 +region simbox block 0 40 0 40 -0.1 0.1 +create_box 1 simbox +Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574) + 4 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 3200 atoms + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff * * 1 1 + +mass * 1.0 +velocity all create $t 97287 +velocity all create 1 97287 + +fix 1 all nve +fix 2 all langevin $t $t 0.1 498094 +fix 2 all langevin 1 $t 0.1 498094 +fix 2 all langevin 1 1 0.1 498094 +fix 3 all enforce2d + +# equilibration run + +thermo 1000 +run 5000 +Memory usage per processor = 2.06238 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -1.56492 0 -0.5652325 -1.5346995 + 1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783 + 2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416 + 3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297 + 4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691 + 5000 0.97069909 -1.5851114 0 -0.61471562 0.90108296 +Loop time of 0.548328 on 8 procs for 5000 steps with 3200 atoms + +Pair time (%) = 0.242437 (44.2139) +Neigh time (%) = 0.0589295 (10.7471) +Comm time (%) = 0.0797399 (14.5424) +Outpt time (%) = 0.00014773 (0.0269419) +Other time (%) = 0.167074 (30.4697) + +Nlocal: 400 ave 406 max 394 min +Histogram: 1 1 0 1 0 2 1 0 1 1 +Nghost: 202.5 ave 212 max 191 min +Histogram: 1 0 0 0 3 1 0 2 0 1 +Neighs: 2800.88 ave 2903 max 2690 min +Histogram: 1 1 0 0 1 2 1 0 1 1 + +Total # of neighbors = 22407 +Ave neighs/atom = 7.00219 +Neighbor list builds = 599 +Dangerous builds = 0 + +unfix 2 + +# data gathering run + +reset_timestep 0 + +# factor of 4 in 2 variables is for 2d + +compute msd all msd com yes +variable twopoint equal c_msd[4]/4/(step*dt+1.0e-6) +fix 9 all vector 10 c_msd[4] +variable fitslope equal slope(f_9)/4/(10*dt) + +thermo_style custom step temp c_msd[4] v_twopoint v_fitslope + +# only need to run for 10K steps to make a good 100-frame movie + +#dump 1 all custom 1 tmp.dump id type vx vy vz + +#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2 + +thermo 1000 +run 100000 +Memory usage per processor = 2.29126 Mbytes +Step Temp msd[4] twopoint fitslope + 0 0.97069909 5.6797985e-31 1.4199496e-25 5e+20 + 1000 0.98259938 4.018182 0.20090906 0.18018405 + 2000 0.98866167 9.1771673 0.22942916 0.20819132 + 3000 0.98066292 14.377973 0.23963287 0.2226381 + 4000 0.97384109 19.666022 0.24582526 0.23154108 + 5000 0.97843004 25.570023 0.25570022 0.23873417 + 6000 0.98703537 31.182236 0.25985196 0.2446473 + 7000 0.97169186 36.915546 0.26368246 0.24892937 + 8000 0.9823893 42.723242 0.26702026 0.25284158 + 9000 0.9998457 49.159596 0.27310886 0.25648405 + 10000 0.98782869 55.95808 0.27979039 0.26026001 + 11000 0.99481941 63.387246 0.28812384 0.26436008 + 12000 0.9760981 70.325901 0.29302458 0.26836823 + 13000 0.97774297 77.590396 0.2984246 0.2723266 + 14000 0.96752038 85.055703 0.30377036 0.27627449 + 15000 0.98697717 92.723433 0.3090781 0.28007928 + 16000 0.98385955 100.89787 0.31530583 0.28396785 + 17000 0.9839555 108.44716 0.31896223 0.28772551 + 18000 0.98000182 115.932 0.32203333 0.29120847 + 19000 0.96633821 123.99378 0.32629942 0.2945701 + 20000 0.98641362 131.63233 0.32908082 0.29781576 + 21000 0.9763779 140.20546 0.33382253 0.30091009 + 22000 0.97984221 149.3632 0.33946182 0.30410181 + 23000 0.98384014 157.80278 0.34304952 0.30727461 + 24000 0.97601102 165.78405 0.34538343 0.31026343 + 25000 0.99623187 173.8015 0.347603 0.31311142 + 26000 0.98943691 182.06075 0.35011683 0.31582297 + 27000 0.98992058 188.30114 0.34870582 0.31827868 + 28000 0.97957751 196.93202 0.35166432 0.32053702 + 29000 0.99513582 206.48445 0.35600767 0.32277974 + 30000 0.99754125 213.2124 0.355354 0.32491307 + 31000 0.98894929 221.74208 0.35764851 0.32691848 + 32000 0.973493 229.28872 0.35826363 0.3288054 + 33000 0.99989261 236.7565 0.35872197 0.33061911 + 34000 0.97192218 243.57374 0.35819667 0.33225106 + 35000 0.99711642 250.65118 0.35807311 0.33369124 + 36000 0.97718259 258.94971 0.35965237 0.33507325 + 37000 0.98194807 265.83921 0.35924218 0.33634589 + 38000 0.97195138 272.94984 0.35914453 0.33755459 + 39000 0.98219017 280.07692 0.35907297 0.33864166 + 40000 0.98039694 288.4453 0.36055663 0.33967254 + 41000 0.97621359 295.85108 0.360794 0.3406849 + 42000 0.97460413 303.13769 0.3608782 0.34161073 + 43000 0.9799912 312.06356 0.3628646 0.34254857 + 44000 0.96313376 320.55123 0.36426276 0.34347747 + 45000 0.97643796 329.68761 0.36631956 0.34443057 + 46000 0.98641729 338.40463 0.36783111 0.34540729 + 47000 0.97811939 345.46683 0.3675179 0.34634877 + 48000 0.99744864 352.87823 0.36758148 0.34720815 + 49000 0.97480356 362.60002 0.37000002 0.34807624 + 50000 0.97841509 368.44194 0.36844193 0.34892214 + 51000 0.97865859 375.44238 0.36808076 0.34966222 + 52000 0.97415415 382.95453 0.36822551 0.35036495 + 53000 0.97984491 390.33776 0.36824317 0.35103186 + 54000 0.99289379 396.4986 0.36712833 0.35162842 + 55000 0.98606668 403.49336 0.36681214 0.35217399 + 56000 0.98585489 411.98283 0.36784182 0.35270646 + 57000 0.98507959 418.14272 0.36679186 0.35321673 + 58000 0.98030805 423.23791 0.36486026 0.353654 + 59000 0.98315137 429.40554 0.36390299 0.35400654 + 60000 0.98762585 437.17376 0.36431146 0.35433653 + 61000 0.96937507 442.38698 0.36261228 0.3546452 + 62000 0.97194792 450.91689 0.36364265 0.3549106 + 63000 0.99877655 460.61733 0.36556931 0.3552122 + 64000 0.98525211 469.26926 0.36661661 0.35554833 + 65000 0.9833149 477.52571 0.36732747 0.35589823 + 66000 0.97191797 485.72618 0.36797438 0.35624251 + 67000 0.98479592 492.83716 0.36778892 0.35657544 + 68000 0.98418943 498.90452 0.36684156 0.35688872 + 69000 0.96953928 507.57013 0.36780444 0.35718476 + 70000 0.98373337 515.05745 0.36789818 0.35749562 + 71000 0.98260952 522.33093 0.36783868 0.35778626 + 72000 0.98906053 527.99215 0.36666121 0.35804724 + 73000 0.99569597 534.99359 0.36643396 0.35827372 + 74000 0.97627362 540.94769 0.3655052 0.35847643 + 75000 0.97276792 546.45533 0.36430355 0.35864641 + 76000 0.97659072 554.59353 0.36486417 0.35879714 + 77000 0.9807196 562.96571 0.36556215 0.35896542 + 78000 0.97398601 571.22804 0.36617182 0.35914269 + 79000 0.98124212 577.92968 0.36577828 0.35930881 + 80000 0.98506783 586.73568 0.3667098 0.35948276 + 81000 0.97926561 596.68206 0.36832226 0.35968089 + 82000 0.97906184 604.24971 0.36844495 0.35988893 + 83000 0.96540502 610.7078 0.36789626 0.3600856 + 84000 0.98726761 619.32703 0.36864704 0.36027536 + 85000 0.98133061 627.20955 0.36894679 0.3604747 + 86000 0.99142106 634.68836 0.36900486 0.36067069 + 87000 0.97917566 641.73186 0.36881141 0.36086497 + 88000 0.99391197 649.76607 0.36918527 0.36105571 + 89000 0.98521911 655.50224 0.36825969 0.36123298 + 90000 0.97419059 664.0397 0.36891095 0.36139717 + 91000 0.98687774 671.19045 0.36878596 0.36156016 + 92000 0.97816545 677.37724 0.36813981 0.36171235 + 93000 0.98734859 684.56734 0.36804696 0.3618463 + 94000 0.99116168 691.47221 0.36780437 0.36197063 + 95000 0.99982024 698.01624 0.36737697 0.36208597 + 96000 0.99232404 703.53179 0.3664228 0.36218818 + 97000 0.97829693 707.91832 0.36490635 0.36225634 + 98000 0.99878715 713.77777 0.36417233 0.36230715 + 99000 0.97026354 717.24468 0.36224478 0.3623226 + 100000 0.98911409 722.1539 0.36107695 0.36230617 +Loop time of 9.28795 on 8 procs for 100000 steps with 3200 atoms + +Pair time (%) = 4.87621 (52.5003) +Neigh time (%) = 1.26444 (13.6138) +Comm time (%) = 1.60752 (17.3076) +Outpt time (%) = 0.00843725 (0.0908408) +Other time (%) = 1.53135 (16.4875) + +Nlocal: 400 ave 410 max 389 min +Histogram: 1 1 1 0 1 1 0 0 1 2 +Nghost: 205.375 ave 216 max 194 min +Histogram: 1 0 0 2 2 0 1 0 0 2 +Neighs: 2818 ave 3010 max 2683 min +Histogram: 2 0 2 0 1 1 0 1 0 1 + +Total # of neighbors = 22544 +Ave neighs/atom = 7.045 +Neighbor list builds = 12748 +Dangerous builds = 0 diff --git a/examples/DIFFUSE/log.vacf.2d.1Feb14 b/examples/DIFFUSE/log.vacf.2d.1Feb14 new file mode 100644 index 0000000000..96d633502a --- /dev/null +++ b/examples/DIFFUSE/log.vacf.2d.1Feb14 @@ -0,0 +1,224 @@ +LAMMPS (12 Feb 2014) +# sample LAMMPS input script for diffusion of 2d LJ liquid +# mean-squared displacement via compute msd + +# settings + +variable x equal 40 +variable y equal 40 + +variable rho equal 0.6 +variable t equal 1.0 +variable rc equal 2.5 + +# problem setup + +units lj +dimension 2 +atom_style atomic +neigh_modify delay 0 every 1 + +lattice sq2 ${rho} +lattice sq2 0.6 +Lattice spacing in x,y,z = 1.82574 1.82574 1.82574 +region simbox block 0 $x 0 $y -0.1 0.1 +region simbox block 0 40 0 $y -0.1 0.1 +region simbox block 0 40 0 40 -0.1 0.1 +create_box 1 simbox +Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574) + 4 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 3200 atoms + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff * * 1 1 + +mass * 1.0 +velocity all create $t 97287 +velocity all create 1 97287 + +fix 1 all nve +fix 2 all langevin $t $t 0.1 498094 +fix 2 all langevin 1 $t 0.1 498094 +fix 2 all langevin 1 1 0.1 498094 +fix 3 all enforce2d + +# equilibration run + +thermo 1000 +run 5000 +Memory usage per processor = 2.06238 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -1.56492 0 -0.5652325 -1.5346995 + 1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783 + 2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416 + 3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297 + 4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691 + 5000 0.97069909 -1.5851114 0 -0.61471562 0.90108296 +Loop time of 0.556362 on 8 procs for 5000 steps with 3200 atoms + +Pair time (%) = 0.242478 (43.5828) +Neigh time (%) = 0.0590148 (10.6073) +Comm time (%) = 0.0862918 (15.51) +Outpt time (%) = 0.000148952 (0.0267725) +Other time (%) = 0.168428 (30.2731) + +Nlocal: 400 ave 406 max 394 min +Histogram: 1 1 0 1 0 2 1 0 1 1 +Nghost: 202.5 ave 212 max 191 min +Histogram: 1 0 0 0 3 1 0 2 0 1 +Neighs: 2800.88 ave 2903 max 2690 min +Histogram: 1 1 0 0 1 2 1 0 1 1 + +Total # of neighbors = 22407 +Ave neighs/atom = 7.00219 +Neighbor list builds = 599 +Dangerous builds = 0 + +unfix 2 + +# data gathering run + +reset_timestep 0 + +compute vacf all vacf +fix 4 all ave/time 1 1 1 c_vacf[4] #file tmp.vacf + +# factor of 0.5 is for 2d + +fix 5 all vector 1 c_vacf[4] +variable vacf equal 0.5*dt*trap(f_5) + +thermo_style custom step temp c_vacf[4] v_vacf + +# only need to run for 10K steps to make a good 100-frame movie + +#dump 1 all custom 1 tmp.dump id type vx vy vz + +#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2 + +thermo 1000 +run 100000 +Memory usage per processor = 2.29126 Mbytes +Step Temp vacf[4] vacf + 0 0.97069909 1.9407915 0 + 1000 0.98259938 0.068345562 0.21424576 + 2000 0.98866167 0.028205164 0.24370013 + 3000 0.98066292 0.008852823 0.27439588 + 4000 0.97384109 0.011903564 0.3159275 + 5000 0.97843004 0.019295534 0.33596598 + 6000 0.98703537 0.01070801 0.34517088 + 7000 0.97169186 -0.0082938435 0.33784119 + 8000 0.9823893 0.038402174 0.32756669 + 9000 0.9998457 0.045317593 0.33379383 + 10000 0.98782869 0.027148675 0.34751149 + 11000 0.99481941 0.035783937 0.36009047 + 12000 0.9760981 -0.0010825507 0.36059769 + 13000 0.97774297 0.048323885 0.36103752 + 14000 0.96752038 0.0008189784 0.34988029 + 15000 0.98697717 -0.0339338 0.35841003 + 16000 0.98385955 0.03729417 0.36378228 + 17000 0.9839555 -0.0063931744 0.37486488 + 18000 0.98000182 0.065439765 0.39975619 + 19000 0.96633821 0.0034363237 0.39585239 + 20000 0.98641362 -0.020284 0.39696422 + 21000 0.9763779 0.013683539 0.36183593 + 22000 0.97984221 -0.0077108606 0.32642476 + 23000 0.98384014 -0.030550764 0.32775468 + 24000 0.97601102 -0.0047287909 0.3294707 + 25000 0.99623187 0.00653461 0.34586445 + 26000 0.98943691 -0.05047279 0.3283058 + 27000 0.98992058 -0.01720223 0.30840611 + 28000 0.97957751 0.020915942 0.3149002 + 29000 0.99513582 0.03712206 0.30525251 + 30000 0.99754125 -0.022509889 0.29511243 + 31000 0.98894929 0.015289267 0.25586423 + 32000 0.973493 0.015971435 0.25226411 + 33000 0.99989261 0.026989142 0.29050941 + 34000 0.97192218 0.043710515 0.29067058 + 35000 0.99711642 0.047231436 0.27989734 + 36000 0.97718259 0.0059969847 0.28843181 + 37000 0.98194807 0.017440303 0.30325718 + 38000 0.97195138 -0.040449666 0.29696592 + 39000 0.98219017 0.0063692991 0.28915832 + 40000 0.98039694 -0.0038122219 0.24799014 + 41000 0.97621359 0.012624961 0.2374766 + 42000 0.97460413 -0.0024187 0.24693474 + 43000 0.9799912 0.015928618 0.26238505 + 44000 0.96313376 -0.067284605 0.24397772 + 45000 0.97643796 -0.0039001998 0.22733962 + 46000 0.98641729 -0.026949085 0.24167989 + 47000 0.97811939 -0.050859011 0.2335985 + 48000 0.99744864 -0.008154229 0.2417371 + 49000 0.97480356 -0.011051498 0.25474033 + 50000 0.97841509 -0.00531423 0.25357072 + 51000 0.97865859 0.067722096 0.25086864 + 52000 0.97415415 0.015863025 0.2516842 + 53000 0.97984491 0.021332829 0.28226376 + 54000 0.99289379 -0.0192578 0.28300764 + 55000 0.98606668 0.029307891 0.27592186 + 56000 0.98585489 0.0062922121 0.2687204 + 57000 0.98507959 -0.0068688582 0.27868708 + 58000 0.98030805 0.013766115 0.31008116 + 59000 0.98315137 0.033068034 0.32211415 + 60000 0.98762585 0.050662295 0.30109082 + 61000 0.96937507 -0.02797113 0.29968066 + 62000 0.97194792 -0.0032022157 0.2866526 + 63000 0.99877655 -0.010154313 0.31701083 + 64000 0.98525211 -0.020415497 0.31774092 + 65000 0.9833149 0.0087192442 0.31256891 + 66000 0.97191797 0.0047184494 0.29880531 + 67000 0.98479592 -0.010779275 0.294197 + 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-0.0073221495 0.35316892 + 92000 0.97816545 0.014057005 0.33181146 + 93000 0.98734859 0.016570523 0.34546487 + 94000 0.99116168 -0.0068196043 0.36316635 + 95000 0.99982024 0.076723346 0.38376316 + 96000 0.99232404 -0.048534983 0.38369657 + 97000 0.97829693 0.0041180664 0.38022523 + 98000 0.99878715 -0.00089133295 0.40289006 + 99000 0.97026354 -0.0039532716 0.43650647 + 100000 0.98911409 0.028647976 0.4499919 +Loop time of 10.5771 on 8 procs for 100000 steps with 3200 atoms + +Pair time (%) = 4.88134 (46.1499) +Neigh time (%) = 1.2657 (11.9664) +Comm time (%) = 1.78371 (16.8638) +Outpt time (%) = 0.0207323 (0.196011) +Other time (%) = 2.62565 (24.8239) + +Nlocal: 400 ave 410 max 389 min +Histogram: 1 1 1 0 1 1 0 0 1 2 +Nghost: 205.375 ave 216 max 194 min +Histogram: 1 0 0 2 2 0 1 0 0 2 +Neighs: 2818 ave 3010 max 2683 min +Histogram: 2 0 2 0 1 1 0 1 0 1 + +Total # of neighbors = 22544 +Ave neighs/atom = 7.045 +Neighbor list builds = 12748 +Dangerous builds = 0