forked from lijiext/lammps
386 lines
21 KiB
Plaintext
386 lines
21 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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atom_style atomic
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# create domain
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#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)
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lattice fcc 5.405 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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# create atoms
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region simRegion block -12 12 -3 3 -3 3
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region atomRegion block -9 9 -3 3 -3 3
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region mdRegion block -8 8 -3 3 -3 3
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boundary f p p
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create_box 2 simRegion
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Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
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4 by 1 by 1 MPI processor grid
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create_atoms 1 region mdRegion
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Created 2304 atoms
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mass * 39.95
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# specify interal/ghost atoms
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region mdInternal block -6 6 -3 3 -3 3
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region leftghost block -8 -6 -3 3 -3 3
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region rightghost block 6 8 -3 3 -3 3
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group internal region mdInternal
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1728 atoms in group internal
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group Lghost region leftghost
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288 atoms in group Lghost
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group Rghost region rightghost
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288 atoms in group Rghost
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group ghosts union Lghost Rghost
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576 atoms in group ghosts
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# velocities have Vcm = 0
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#velocity internal create 40. 87287 mom yes loop geom
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pair_style lj/cut 13.5
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#pair_coeff * * .238 3.405 13.5
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pair_coeff * * 0.010323166 3.405 13.5
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# define layer
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc elastic Ar_damped.mat
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ATC: constructing elastic coupling with parameter file Ar_damped.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 3 materials defined from Ar_damped.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 12 1 1 simRegion f p p
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ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
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# initial conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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variable v equal 0.00000004e3
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variable n equal 1000
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variable dt equal 0.005
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variable u equal $v*$n*${dt}
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variable u equal 4.0000000000000003272e-05*$n*${dt}
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variable u equal 4.0000000000000003272e-05*1000*${dt}
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variable u equal 4.0000000000000003272e-05*1000*0.0050000000000000001041
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# set node sets and bcs
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# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
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fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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fix_modify AtC fix velocity x rbc $v
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fix_modify AtC fix velocity x rbc 4.0000000000000003272e-05
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fix_modify AtC fix displacement x lbc 0.
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fix_modify AtC fix velocity x lbc 0.
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# specify atom types
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fix_modify AtC boundary ghosts
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#fix_modify AtC output follow_ex.fe 50
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fix_modify AtC internal_quadrature off
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fix_modify AtC control localized_lambda on
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fix_modify AtC control momentum glc_velocity
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#fix_modify AtC filter type exponential
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#fix_modify AtC filter scale 1.0
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#fix_modify AtC filter on
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# run to extension
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timestep 0.005
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thermo 100
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thermo_style custom step cpu ke pe
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run 0
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Setting up run ...
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Memory usage per processor = 65.7794 Mbytes
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Step CPU KinEng PotEng
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0 0 0 -191.1377
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Loop time of 7.03335e-06 on 4 procs for 0 steps with 2304 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 7.03335e-06 (100)
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Nlocal: 576 ave 864 max 288 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 5170 ave 6910 max 3430 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 178632 ave 288576 max 68400 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 357264 ave 577008 max 137520 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1429056
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Ave neighs/atom = 620.25
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Neighbor list builds = 0
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Dangerous builds = 0
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variable pe0 equal pe
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variable pe equal pe-${pe0}
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variable pe equal pe--191.13770127444766445
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thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5]
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run $n
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run 1000
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Setting up run ...
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Memory usage per processor = 65.7794 Mbytes
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Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
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0 0 0 -191.1377 0 0 0 0 0
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100 1.9592779 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10
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200 3.9507389 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09
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300 5.841486 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09
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400 7.7247279 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09
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500 9.5931418 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09
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600 11.460298 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09
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700 13.332188 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09
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800 15.202813 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09
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900 17.070475 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09
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1000 18.939224 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09
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Loop time of 18.9405 on 4 procs for 1000 steps with 2304 atoms
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Pair time (%) = 5.93209 (31.3195)
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Neigh time (%) = 2.55572 (13.4934)
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Comm time (%) = 5.77775 (30.5046)
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Outpt time (%) = 0.0137522 (0.0726073)
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Other time (%) = 4.66125 (24.6099)
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Nlocal: 576 ave 864 max 288 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 5170 ave 6910 max 3430 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 178632 ave 289722 max 67420 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 357264 ave 577008 max 137520 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1429056
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Ave neighs/atom = 620.25
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Neighbor list builds = 100
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Dangerous builds = 0
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fix_modify AtC output bar1d_dampedFE 500 text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz
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# change nodes to fixed
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fix_modify AtC fix velocity x rbc 0.
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fix_modify AtC fix displacement x rbc $u
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fix_modify AtC fix displacement x rbc 0.00020000000000000000958
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# run to equilibrium
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thermo 100
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log bar1d_damped.log
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run 2000
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Setting up run ...
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Memory usage per processor = 65.9847 Mbytes
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Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
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1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09
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1100 1.8946772 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09
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1200 3.766515 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09
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1300 5.6387022 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09
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1400 7.5060031 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09
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1500 9.387573 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09
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1600 11.258999 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09
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1700 13.139947 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09
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1800 15.020711 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09
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1900 16.902479 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09
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2000 18.794801 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09
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2100 20.687213 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09
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2200 22.566126 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10
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2300 24.443862 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09
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2400 26.395763 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09
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2500 28.283867 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09
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2600 30.156957 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09
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2700 32.025909 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09
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2800 33.890828 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09
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2900 35.761193 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09
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3000 37.639903 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09
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Loop time of 37.6412 on 4 procs for 2000 steps with 2304 atoms
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Pair time (%) = 11.8194 (31.4001)
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Neigh time (%) = 5.06987 (13.4689)
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Comm time (%) = 11.4966 (30.5425)
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Outpt time (%) = 0.0720916 (0.191523)
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Other time (%) = 9.18328 (24.3969)
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Nlocal: 576 ave 864 max 288 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 5170 ave 6910 max 3430 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 178632 ave 288868 max 65686 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 357264 ave 577008 max 137520 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1429056
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Ave neighs/atom = 620.25
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Neighbor list builds = 200
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Dangerous builds = 0
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fix_modify AtC material all cubic # M damping
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run 2000
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Setting up run ...
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Memory usage per processor = 65.9847 Mbytes
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Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
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3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08
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3100 1.88557 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08
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3200 3.7460999 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08
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3300 5.6042402 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08
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3400 7.500875 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08
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3500 9.3566802 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08
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3600 11.198739 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08
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3700 13.031683 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08
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3800 14.858011 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08
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3900 16.681819 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08
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4000 18.519348 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08
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4100 20.344205 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08
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4200 22.167885 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08
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4300 23.992012 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08
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4400 25.815414 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08
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4500 27.661754 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08
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4600 29.497566 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08
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4700 31.335034 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08
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4800 33.171133 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08
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4900 35.007808 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08
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5000 36.849893 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08
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Loop time of 36.8512 on 4 procs for 2000 steps with 2304 atoms
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Pair time (%) = 11.6182 (31.5273)
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Neigh time (%) = 5.03967 (13.6757)
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Comm time (%) = 11.0926 (30.101)
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Outpt time (%) = 0.0712835 (0.193436)
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Other time (%) = 9.02946 (24.5025)
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Nlocal: 576 ave 864 max 288 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 5170 ave 6910 max 3430 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 178632 ave 288868 max 65664 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 357264 ave 577008 max 137520 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1429056
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Ave neighs/atom = 620.25
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Neighbor list builds = 200
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Dangerous builds = 0
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fix_modify AtC material all damped # K damping
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run 2000
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Setting up run ...
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Memory usage per processor = 65.9847 Mbytes
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Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
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5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09
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5100 1.8409779 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09
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5200 3.665004 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09
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5300 5.4884019 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09
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5400 7.3083689 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09
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5500 9.1408091 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09
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5600 10.962044 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09
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5700 12.781977 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09
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5800 14.603715 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09
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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
|