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lammps/examples/USER/atc/elastic/bar1d_damped.screen
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LAMMPS (24 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 $v
fix_modify AtC fix velocity x rbc 4.0000000000000003272e-05
fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix velocity x lbc 0.
# specify atom types
fix_modify AtC boundary ghosts
#fix_modify AtC output follow_ex.fe 50
fix_modify AtC internal_quadrature off
fix_modify AtC control localized_lambda on
fix_modify AtC control momentum glc_velocity
#fix_modify AtC filter type exponential
#fix_modify AtC filter scale 1.0
#fix_modify AtC filter on
# run to extension
timestep 0.005
thermo 100
thermo_style custom step cpu ke pe
run 0
Setting up run ...
Memory usage per processor = 65.7794 Mbytes
Step CPU KinEng PotEng
0 0 0 -191.1377
Loop time of 7.80821e-06 on 4 procs for 0 steps with 2304 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 7.80821e-06 (100)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 5170 ave 6910 max 3430 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 178632 ave 288576 max 68400 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 357264 ave 577008 max 137520 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1429056
Ave neighs/atom = 620.25
Neighbor list builds = 0
Dangerous builds = 0
variable pe0 equal pe
variable pe equal pe-${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 1.8360701 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10
200 4.6112301 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09
300 6.459512 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09
400 8.65891 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09
500 10.469293 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09
600 12.280478 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09
700 14.363304 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09
800 16.639037 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09
900 19.005994 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09
1000 21.589374 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09
Loop time of 21.5906 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 6.17962 (28.6217)
Neigh time (%) = 2.69261 (12.4712)
Comm time (%) = 6.96603 (32.2641)
Outpt time (%) = 0.0131247 (0.0607888)
Other time (%) = 5.73927 (26.5822)
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 3.3106701 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09
1200 5.7343361 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09
1300 7.551126 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09
1400 9.3674331 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09
1500 11.387075 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09
1600 13.208371 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09
1700 15.025317 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09
1800 16.886122 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09
1900 18.710954 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09
2000 21.752037 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09
2100 24.079189 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09
2200 25.903243 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10
2300 27.727411 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09
2400 29.550691 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09
2500 31.384355 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09
2600 33.205953 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09
2700 35.027956 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09
2800 36.84787 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09
2900 38.667514 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09
3000 41.922461 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09
Loop time of 41.9237 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 11.8279 (28.2129)
Neigh time (%) = 5.01252 (11.9563)
Comm time (%) = 12.6142 (30.0885)
Outpt time (%) = 0.0708218 (0.16893)
Other time (%) = 12.3983 (29.5734)
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 2.236522 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08
3200 4.0611019 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08
3300 5.885885 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08
3400 7.7132139 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08
3500 9.5495498 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08
3600 11.380264 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08
3700 13.203408 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08
3800 15.023087 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08
3900 17.723027 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08
4000 19.785046 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08
4100 21.601345 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08
4200 23.41818 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08
4300 25.233539 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08
4400 27.047827 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08
4500 28.875194 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08
4600 30.688642 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08
4700 32.50027 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08
4800 34.313051 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08
4900 36.764178 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08
5000 38.84492 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08
Loop time of 38.8462 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 11.7271 (30.1886)
Neigh time (%) = 5.02586 (12.9378)
Comm time (%) = 11.5465 (29.7236)
Outpt time (%) = 0.0704888 (0.181456)
Other time (%) = 10.4762 (26.9685)
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 1.8375499 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09
5200 3.654752 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09
5300 5.470907 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09
5400 7.2883179 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09
5500 9.1154659 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09
5600 10.931273 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09
5700 12.749017 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09
5800 15.258543 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09
5900 17.11096 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09
6000 19.068818 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09
6100 20.923879 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09
6200 22.777446 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09
6300 24.633561 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09
6400 26.487083 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09
6500 28.350853 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09
6600 30.207014 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09
6700 32.060084 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09
6800 34.26982 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09
6900 36.171543 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09
7000 38.002015 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09
Loop time of 38.0033 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 11.6607 (30.6834)
Neigh time (%) = 4.99769 (13.1507)
Comm time (%) = 11.5582 (30.4137)
Outpt time (%) = 0.0705648 (0.185681)
Other time (%) = 9.71613 (25.5666)
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 1.8319881 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09
7200 3.6480131 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09
7300 5.4641151 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09
7400 7.277452 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09
7500 9.104589 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09
7600 10.923162 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09
7700 12.793229 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09
7800 14.768897 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09
7900 16.669871 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09
8000 18.50095 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09
8100 20.319436 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09
8200 22.138957 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09
8300 23.956876 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09
8400 25.773506 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09
8500 27.601236 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09
8600 29.418378 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09
8700 31.346179 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09
8800 33.527303 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09
8900 35.484253 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09
9000 37.339297 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09
Loop time of 37.3406 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 11.6834 (31.2889)
Neigh time (%) = 4.99298 (13.3715)
Comm time (%) = 11.1702 (29.9144)
Outpt time (%) = 0.0727749 (0.194895)
Other time (%) = 9.42117 (25.2304)
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
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