LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) lattice fcc 5.405 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 5.405 5.405 5.405 # create atoms region simRegion block -12 12 -3 3 -3 3 region atomRegion block -9 9 -3 3 -3 3 region mdRegion block -8 8 -3 3 -3 3 boundary f p p create_box 2 simRegion Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid create_atoms 1 region mdRegion Created 2304 atoms mass * 39.95 # specify interal/ghost atoms region mdInternal block -6 6 -3 3 -3 3 region leftghost block -8 -6 -3 3 -3 3 region rightghost block 6 8 -3 3 -3 3 group internal region mdInternal 1728 atoms in group internal group Lghost region leftghost 288 atoms in group Lghost group Rghost region rightghost 288 atoms in group Rghost group ghosts union Lghost Rghost 576 atoms in group ghosts # velocities have Vcm = 0 #velocity internal create 40. 87287 mom yes loop geom pair_style lj/cut 13.5 #pair_coeff * * .238 3.405 13.5 pair_coeff * * 0.010323166 3.405 13.5 neighbor 5. bin neigh_modify every 10 delay 0 check no # define layer # ID group atc PhysicsType ParameterFile fix AtC internal atc elastic Ar_damped.mat ATC: constructing elastic coupling with parameter file Ar_damped.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 3 materials defined from Ar_damped.mat # ID part keywords nx ny nz region fix_modify AtC mesh create 12 1 1 simRegion f p p ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements # initial conditions fix_modify AtC initial displacement x all 0.0 fix_modify AtC initial displacement y all 0.0 fix_modify AtC initial displacement z all 0.0 fix_modify AtC initial velocity x all 0.0 fix_modify AtC initial velocity y all 0.0 fix_modify AtC initial velocity z all 0.0 variable v equal 0.00000004e3 variable n equal 1000 variable dt equal 0.005 variable u equal $v*$n*${dt} variable u equal 4.0000000000000003272e-05*$n*${dt} variable u equal 4.0000000000000003272e-05*1000*${dt} variable u equal 4.0000000000000003272e-05*1000*0.0050000000000000001041 # set node sets and bcs # ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes fix_modify AtC fix velocity x rbc $v fix_modify AtC fix velocity x rbc 4.0000000000000003272e-05 fix_modify AtC fix displacement x lbc 0. fix_modify AtC fix velocity x lbc 0. # specify atom types fix_modify AtC boundary ghosts #fix_modify AtC output follow_ex.fe 50 fix_modify AtC internal_quadrature off fix_modify AtC control localized_lambda on fix_modify AtC control momentum glc_velocity #fix_modify AtC filter type exponential #fix_modify AtC filter scale 1.0 #fix_modify AtC filter on # run to extension timestep 0.005 thermo 100 thermo_style custom step cpu ke pe run 0 Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng 0 0 0 -191.1377 Loop time of 7.03335e-06 on 4 procs for 0 steps with 2304 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) Other time (%) = 7.03335e-06 (100) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 288576 max 68400 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 0 Dangerous builds = 0 variable pe0 equal pe variable pe equal pe-${pe0} variable pe equal pe--191.13770127444766445 thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] run $n run 1000 Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 0 0 0 -191.1377 0 0 0 0 0 100 1.9592779 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 200 3.9507389 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 300 5.841486 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 400 7.7247279 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 500 9.5931418 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 600 11.460298 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 700 13.332188 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 800 15.202813 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 900 17.070475 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 1000 18.939224 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 Loop time of 18.9405 on 4 procs for 1000 steps with 2304 atoms Pair time (%) = 5.93209 (31.3195) Neigh time (%) = 2.55572 (13.4934) Comm time (%) = 5.77775 (30.5046) Outpt time (%) = 0.0137522 (0.0726073) Other time (%) = 4.66125 (24.6099) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 289722 max 67420 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 100 Dangerous builds = 0 fix_modify AtC output bar1d_dampedFE 500 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz # change nodes to fixed fix_modify AtC fix velocity x rbc 0. fix_modify AtC fix displacement x rbc $u fix_modify AtC fix displacement x rbc 0.00020000000000000000958 # run to equilibrium thermo 100 log bar1d_damped.log run 2000 Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09 1100 1.8946772 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 1200 3.766515 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 1300 5.6387022 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 1400 7.5060031 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 1500 9.387573 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 1600 11.258999 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 1700 13.139947 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 1800 15.020711 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 1900 16.902479 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 2000 18.794801 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 2100 20.687213 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 2200 22.566126 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 2300 24.443862 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 2400 26.395763 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 2500 28.283867 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 2600 30.156957 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 2700 32.025909 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 2800 33.890828 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 2900 35.761193 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 3000 37.639903 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 Loop time of 37.6412 on 4 procs for 2000 steps with 2304 atoms Pair time (%) = 11.8194 (31.4001) Neigh time (%) = 5.06987 (13.4689) Comm time (%) = 11.4966 (30.5425) Outpt time (%) = 0.0720916 (0.191523) Other time (%) = 9.18328 (24.3969) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 288868 max 65686 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 200 Dangerous builds = 0 fix_modify AtC material all cubic # M damping run 2000 Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08 3100 1.88557 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 3200 3.7460999 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 3300 5.6042402 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 3400 7.500875 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 3500 9.3566802 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 3600 11.198739 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 3700 13.031683 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 3800 14.858011 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 3900 16.681819 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 4000 18.519348 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 4100 20.344205 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 4200 22.167885 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 4300 23.992012 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 4400 25.815414 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 4500 27.661754 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 4600 29.497566 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 4700 31.335034 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 4800 33.171133 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 4900 35.007808 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 5000 36.849893 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 Loop time of 36.8512 on 4 procs for 2000 steps with 2304 atoms Pair time (%) = 11.6182 (31.5273) Neigh time (%) = 5.03967 (13.6757) Comm time (%) = 11.0926 (30.101) Outpt time (%) = 0.0712835 (0.193436) Other time (%) = 9.02946 (24.5025) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 288868 max 65664 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 200 Dangerous builds = 0 fix_modify AtC material all damped # K damping run 2000 Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09 5100 1.8409779 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 5200 3.665004 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 5300 5.4884019 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 5400 7.3083689 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 5500 9.1408091 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 5600 10.962044 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 5700 12.781977 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 5800 14.603715 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 5900 16.424077 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 6000 18.256381 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 6100 20.078511 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 6200 21.898173 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 6300 23.719802 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 6400 25.539218 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 6500 27.370666 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 6600 29.190932 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 6700 31.011206 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 6800 32.835174 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 6900 34.652337 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 7000 36.481722 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 Loop time of 36.483 on 4 procs for 2000 steps with 2304 atoms Pair time (%) = 11.5618 (31.6909) Neigh time (%) = 5.00785 (13.7265) Comm time (%) = 10.9236 (29.9416) Outpt time (%) = 0.0699228 (0.191659) Other time (%) = 8.91982 (24.4492) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 288864 max 65670 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 200 Dangerous builds = 0 # ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat # real to metal 1 kcal/mol = 0.04336 eV variable kCal2eV equal 0.04336 variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass #variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< #variable k equal 0.75*0.355649e3*${kCal2eV} variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark variable k equal 0.5*39.95*9648.5049641558034637 #variable g equal 0.75*0.355649e3*${kCal2eV} variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark variable g equal 1.e-3*9648.5049641558034637 variable m equal 2. #0.5*39.95 fix_modify AtC boundary_dynamics damped_harmonic $k $g $m fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 $g $m fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 $m fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 2 run 2000 Setting up run ... Memory usage per processor = 67.816 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 7000 0 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 0 2.6084212e-10 -5.1277305e-09 7100 1.8343461 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 7200 3.6553662 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 7300 5.4751222 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 7400 7.3075111 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 7500 9.1379161 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 7600 10.954739 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 7700 12.771528 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 7800 14.588115 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 7900 16.406614 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 8000 18.235755 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 8100 20.052615 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 8200 21.869064 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 8300 23.690373 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 8400 25.5099 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 8500 27.331066 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 8600 29.142882 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 8700 30.961405 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 8800 32.785222 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 8900 34.606184 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 9000 36.427808 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 Loop time of 36.4291 on 4 procs for 2000 steps with 2304 atoms Pair time (%) = 11.563 (31.7411) Neigh time (%) = 4.99044 (13.6991) Comm time (%) = 10.8354 (29.7439) Outpt time (%) = 0.0727538 (0.199714) Other time (%) = 8.96747 (24.6162) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 178632 ave 288850 max 65688 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1429056 Ave neighs/atom = 620.25 Neighbor list builds = 200 Dangerous builds = 0