942 lines
50 KiB
Groff
942 lines
50 KiB
Groff
LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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#LAMMPS input script
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#in.GD
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#see README for details
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###############################################################################
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#initialize variables
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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#frequency for outputting info (timesteps)
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variable dump_rate equal 50
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variable thermo_rate equal 10
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#equilibration time (timesteps)
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variable equil equal 1000
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#stabilization time (timesteps to reach steady-state)
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variable stabil equal 1000
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#data collection time (timesteps)
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variable run equal 2000
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#length of pipe
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variable L equal 30
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#width of pipe
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variable d equal 20
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#flux (mass/sigma*tau)
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variable J equal 0.1
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#simulation box dimensions
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variable Lx equal 100
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variable Ly equal 40
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#bulk fluid density
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variable dens equal 0.8
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#lattice spacing for wall atoms
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variable aWall equal 1.0 #1.7472
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#timestep
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variable ts equal 0.001
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#temperature
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variable T equal 2.0
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#thermostat damping constant
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variable tdamp equal ${ts}*100
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variable tdamp equal 0.001*100
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units lj
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dimension 2
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atom_style atomic
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###############################################################################
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#create box
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#create lattice with the spacing aWall
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variable rhoWall equal ${aWall}^(-2)
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variable rhoWall equal 1^(-2)
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lattice sq ${rhoWall}
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lattice sq 1
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Lattice spacing in x,y,z = 1 1 1
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#modify input dimensions to be multiples of aWall
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variable L1 equal round($L/${aWall})*${aWall}
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variable L1 equal round(30/${aWall})*${aWall}
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variable L1 equal round(30/1)*${aWall}
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variable L1 equal round(30/1)*1
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variable d1 equal round($d/${aWall})*${aWall}
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variable d1 equal round(20/${aWall})*${aWall}
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variable d1 equal round(20/1)*${aWall}
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variable d1 equal round(20/1)*1
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variable Ly1 equal round(${Ly}/${aWall})*${aWall}
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variable Ly1 equal round(40/${aWall})*${aWall}
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variable Ly1 equal round(40/1)*${aWall}
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variable Ly1 equal round(40/1)*1
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variable Lx1 equal round(${Lx}/${aWall})*${aWall}
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variable Lx1 equal round(100/${aWall})*${aWall}
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variable Lx1 equal round(100/1)*${aWall}
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variable Lx1 equal round(100/1)*1
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#create simulation box
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variable lx2 equal ${Lx1}/2
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variable lx2 equal 100/2
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variable ly2 equal ${Ly1}/2
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variable ly2 equal 40/2
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region simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
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region simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
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region simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
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region simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
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region simbox block -50 50 -20 20 -0.1 0.1 units box
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create_box 2 simbox
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Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
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1 by 1 by 1 MPI processor grid
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#####################################################################
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#set up potential
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mass 1 1.0 #fluid atoms
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mass 2 1.0 #wall atoms
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pair_style lj/cut 2.5
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pair_modify shift yes
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pair_coeff 1 1 1.0 1.0 2.5
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pair_coeff 1 2 1.0 1.0 1.12246
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pair_coeff 2 2 0.0 0.0
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neigh_modify exclude type 2 2
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timestep ${ts}
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timestep 0.001
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#####################################################################
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#create atoms
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#create wall atoms everywhere
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create_atoms 2 box
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Created 4000 atoms
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using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
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create_atoms CPU = 0.002 seconds
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#define region which is "walled off"
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variable dhalf equal ${d1}/2
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variable dhalf equal 20/2
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variable Lhalf equal ${L1}/2
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variable Lhalf equal 30/2
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region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
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region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
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region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box
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region walltop block -15 15 10 EDGE -0.1 0.1 units box
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region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
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region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
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region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box
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region wallbot block -15 15 EDGE -10 -0.1 0.1 units box
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region outsidewall union 2 walltop wallbot side out
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#remove wall atoms outside wall region
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group outside region outsidewall
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3349 atoms in group outside
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delete_atoms group outside
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Deleted 3349 atoms, new total = 651
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#remove wall atoms that aren't on edge of wall region
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variable x1 equal ${Lhalf}-${aWall}
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variable x1 equal 15-${aWall}
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variable x1 equal 15-1
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variable y1 equal ${dhalf}+${aWall}
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variable y1 equal 10+${aWall}
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variable y1 equal 10+1
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region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
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region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
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region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
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region insideTop block -14 14 11 EDGE -0.1 0.1 units box
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region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
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region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
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region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
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region insideBot block -14 14 EDGE -11 -0.1 0.1 units box
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region insideWall union 2 insideTop insideBot
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group insideWall region insideWall
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551 atoms in group insideWall
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delete_atoms group insideWall
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Deleted 551 atoms, new total = 100
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#define new lattice, to give correct fluid density
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#y lattice const must be a multiple of aWall
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variable atrue equal ${dens}^(-1/2)
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variable atrue equal 0.8^(-1/2)
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variable ay equal round(${atrue}/${aWall})*${aWall}
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variable ay equal round(1.11803398874989/${aWall})*${aWall}
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variable ay equal round(1.11803398874989/1)*${aWall}
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variable ay equal round(1.11803398874989/1)*1
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#choose x lattice const to give correct density
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variable ax equal (${ay}*${dens})^(-1)
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variable ax equal (1*${dens})^(-1)
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variable ax equal (1*0.8)^(-1)
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#change Lx to be multiple of ax
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variable Lx1 equal round(${Lx}/${ax})*${ax}
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variable Lx1 equal round(100/${ax})*${ax}
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variable Lx1 equal round(100/1.25)*${ax}
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variable Lx1 equal round(100/1.25)*1.25
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variable lx2 equal ${Lx1}/2
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variable lx2 equal 100/2
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change_box all x final -${lx2} ${lx2} units box
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change_box all x final -50 ${lx2} units box
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change_box all x final -50 50 units box
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Changing box ...
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orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
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#define new lattice
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lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
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lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
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lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
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lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
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Lattice spacing in x,y,z = 1.25 1 1
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#fill in rest of box with bulk particles
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variable delta equal 0.001
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variable Ldelt equal ${Lhalf}+${delta}
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variable Ldelt equal 15+${delta}
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variable Ldelt equal 15+0.001
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variable dDelt equal ${dhalf}-${delta}
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variable dDelt equal 10-${delta}
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variable dDelt equal 10-0.001
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region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
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region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
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region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
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region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
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region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
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region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
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region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box
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region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box
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region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box
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region bulk union 3 left pipe right
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create_atoms 1 region bulk
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Created 2675 atoms
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using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
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create_atoms CPU = 0.002 seconds
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group bulk type 1
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2675 atoms in group bulk
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group wall type 2
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100 atoms in group wall
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#remove atoms that are too close to wall
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delete_atoms overlap 0.9 bulk wall
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System init for delete_atoms ...
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 72 29 1
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) command delete_atoms, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/2d
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bin: standard
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(2) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d
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bin: standard
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Deleted 0 atoms, new total = 2775
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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neigh_modify exclude group wall wall
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velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom
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velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom
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#####################################################################
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#set up PUT
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#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
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#average number of particles per box, Evans and Morriss used 2.0
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variable NperBox equal 8.0
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#calculate box sizes
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variable boxSide equal sqrt(${NperBox}/${dens})
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variable boxSide equal sqrt(8/${dens})
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variable boxSide equal sqrt(8/0.8)
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variable nX equal round(lx/${boxSide})
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variable nX equal round(lx/3.16227766016838)
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variable nY equal round(ly/${boxSide})
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variable nY equal round(ly/3.16227766016838)
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variable dX equal lx/${nX}
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variable dX equal lx/32
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variable dY equal ly/${nY}
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variable dY equal ly/13
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#temperature of fluid (excluding wall)
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compute myT bulk temp
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#profile-unbiased temperature of fluid
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compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
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compute myTp bulk temp/profile 1 1 0 xy 32 ${nY}
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compute myTp bulk temp/profile 1 1 0 xy 32 13
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#thermo setup
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thermo ${thermo_rate}
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thermo 10
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thermo_style custom step c_myT c_myTp etotal press
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#dump initial configuration
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# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
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# dump 56 wall custom 1 wall.init.lammpstrj id type x y z
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# dump_modify 55 sort id
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# dump_modify 56 sort id
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run 0
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 72 29 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
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Step c_myT c_myTp TotEng Press
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0 2 2.054601 0.77892922 7.3417096
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Loop time of 6.85e-07 on 1 procs for 0 steps with 2775 atoms
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146.0% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 6.85e-07 | | |100.00
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Nlocal: 2775 ave 2775 max 2775 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 510 ave 510 max 510 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 26406 ave 26406 max 26406 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 26406
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Ave neighs/atom = 9.5156757
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Neighbor list builds = 0
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Dangerous builds = 0
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# undump 55
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# undump 56
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#####################################################################
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#equilibrate without GD
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fix nvt bulk nvt temp $T $T ${tdamp}
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fix nvt bulk nvt temp 2 $T ${tdamp}
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fix nvt bulk nvt temp 2 2 ${tdamp}
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fix nvt bulk nvt temp 2 2 0.1
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fix_modify nvt temp myTp
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WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
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fix 2 bulk enforce2d
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run ${equil}
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run 1000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
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Step c_myT c_myTp TotEng Press
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0 2 2.054601 0.77892922 7.3417096
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10 1.9173668 1.9381538 0.77877698 7.6702283
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20 1.7033651 1.6967466 0.7798044 8.5615039
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30 1.5026644 1.4718046 0.78461914 9.4308883
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40 1.4881235 1.4586031 0.79494919 9.6135307
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50 1.6193439 1.6144665 0.81119835 9.2594114
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60 1.7405127 1.7576881 0.82966956 8.9525458
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70 1.7758506 1.7999706 0.84538866 8.9719793
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80 1.7574736 1.7806782 0.85780732 9.1938511
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90 1.7492232 1.7720284 0.86895259 9.3714617
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100 1.7800292 1.807315 0.88044504 9.3874107
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110 1.8442295 1.878681 0.89278276 9.2585436
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120 1.9193695 1.9667163 0.90556381 9.0683654
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130 1.9885753 2.0478097 0.91782871 8.8815507
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140 2.04662 2.1105827 0.92850319 8.718882
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150 2.0957046 2.1672706 0.93677238 8.5718869
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160 2.144595 2.2210801 0.94188484 8.4089161
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170 2.1802133 2.2626399 0.9429713 8.2775682
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180 2.1868284 2.2696504 0.93931537 8.2321283
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190 2.1838369 2.2706873 0.93069783 8.1970105
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200 2.1943436 2.2865542 0.91717737 8.0854148
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210 2.2029439 2.2912731 0.89906796 7.9589187
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220 2.1891494 2.2768232 0.87764254 7.9016509
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230 2.1677848 2.2493747 0.85497463 7.8690125
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240 2.156695 2.2377486 0.83255207 7.8020978
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250 2.142758 2.2237662 0.81090722 7.7510242
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260 2.1177881 2.1967699 0.79016944 7.7477503
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270 2.0862408 2.1669583 0.77040874 7.7740216
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280 2.0676515 2.1446262 0.75157955 7.7544068
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290 2.0645498 2.1425534 0.73343008 7.6746729
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300 2.0563664 2.1358776 0.71562279 7.6114783
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310 2.0390115 2.1198472 0.69809211 7.581719
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320 2.0209035 2.1063385 0.68093855 7.5540946
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330 2.012488 2.1037583 0.66418283 7.4896097
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340 2.0166095 2.1094212 0.64762479 7.3779677
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350 2.0172861 2.1072653 0.63109595 7.2807114
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360 2.0065768 2.0803788 0.6147802 7.2283814
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370 1.9970858 2.0639903 0.59905362 7.1747592
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380 1.9925189 2.056563 0.58395055 7.103506
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390 1.9935388 2.0546596 0.56945318 7.010305
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400 2.0020199 2.0632095 0.55532013 6.8883647
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410 2.009157 2.0732883 0.54128082 6.771521
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420 2.0081687 2.0785184 0.52711525 6.6868076
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430 1.9990498 2.0705469 0.51283203 6.6343482
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440 1.9891528 2.0586814 0.4986104 6.5888679
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450 1.9829175 2.0465778 0.4846738 6.5332233
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460 1.9745599 2.031067 0.4711878 6.4903915
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470 1.9581101 2.006674 0.45837961 6.4836654
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480 1.9367964 1.9732882 0.44656667 6.501731
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490 1.9258333 1.9561395 0.43605676 6.4879447
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500 1.9287 1.9571319 0.42678362 6.4296036
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510 1.9274696 1.9569118 0.41856553 6.3949919
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520 1.9100149 1.9392424 0.41134511 6.4307452
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530 1.8827127 1.9059412 0.40536565 6.5126603
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540 1.8660696 1.8912024 0.40096324 6.5610607
|
|
550 1.8701883 1.9043254 0.3982457 6.536251
|
|
560 1.8842923 1.9289528 0.39698123 6.4785367
|
|
570 1.8906147 1.9462124 0.39684504 6.4547374
|
|
580 1.8895472 1.9472747 0.39763233 6.4630103
|
|
590 1.895375 1.9551336 0.39926725 6.449517
|
|
600 1.9115711 1.9737109 0.40163655 6.3995241
|
|
610 1.92823 1.9851787 0.404506 6.3499339
|
|
620 1.9360678 1.9889572 0.40767569 6.3367514
|
|
630 1.9346853 1.9836719 0.41105958 6.3637995
|
|
640 1.9266095 1.9757908 0.41472954 6.4212842
|
|
650 1.9213863 1.9719496 0.41879537 6.4707692
|
|
660 1.922962 1.9702923 0.42332926 6.4949933
|
|
670 1.9238956 1.9707534 0.42836303 6.5212631
|
|
680 1.9212675 1.9740379 0.43388709 6.5608915
|
|
690 1.9210314 1.976311 0.43982007 6.5904702
|
|
700 1.928081 1.9868449 0.44610463 6.5915021
|
|
710 1.9428895 2.0044235 0.45257857 6.5616141
|
|
720 1.9554783 2.0176139 0.45898384 6.5367529
|
|
730 1.969838 2.0327907 0.46505662 6.5017635
|
|
740 1.9840204 2.0467126 0.47058703 6.4649226
|
|
750 1.9946633 2.0526929 0.47535832 6.4399342
|
|
760 2.0018048 2.0535606 0.47924291 6.4280737
|
|
770 1.9991703 2.0483426 0.48222842 6.4537535
|
|
780 1.9850797 2.0312444 0.48443072 6.5234271
|
|
790 1.9691589 2.0154006 0.4861158 6.5995894
|
|
800 1.9612641 2.0031407 0.48754831 6.6430968
|
|
810 1.9637155 2.0074142 0.48891261 6.6444644
|
|
820 1.9691691 2.0110229 0.49018604 6.6304512
|
|
830 1.9763962 2.0190998 0.49130448 6.6060594
|
|
840 1.9908278 2.0352615 0.49213189 6.5510683
|
|
850 2.0105715 2.0558403 0.49238435 6.4743276
|
|
860 2.0227982 2.0645732 0.49173076 6.4260863
|
|
870 2.015555 2.064081 0.48998228 6.4528588
|
|
880 1.9889672 2.0320831 0.48722022 6.5532269
|
|
890 1.9632172 2.0025881 0.48392295 6.6494723
|
|
900 1.9527429 1.9887196 0.48054642 6.6846937
|
|
910 1.9567815 1.9953408 0.47726539 6.6606541
|
|
920 1.9666996 2.0084955 0.47397593 6.6100666
|
|
930 1.9702885 2.014774 0.47048741 6.5805871
|
|
940 1.9661802 2.0116846 0.46671831 6.579539
|
|
950 1.9576953 1.9960728 0.46273983 6.5967841
|
|
960 1.9428073 1.9802284 0.45879028 6.6395002
|
|
970 1.9256011 1.9584581 0.45515059 6.6916425
|
|
980 1.913512 1.9478848 0.45214528 6.7233279
|
|
990 1.9174938 1.9449699 0.44994026 6.6943867
|
|
1000 1.9365527 1.9663901 0.44852349 6.6101761
|
|
Loop time of 0.324261 on 1 procs for 1000 steps with 2775 atoms
|
|
|
|
Performance: 266452.077 tau/day, 3083.936 timesteps/s, 8.558 Matom-step/s
|
|
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.19361 | 0.19361 | 0.19361 | 0.0 | 59.71
|
|
Neigh | 0.025544 | 0.025544 | 0.025544 | 0.0 | 7.88
|
|
Comm | 0.0023292 | 0.0023292 | 0.0023292 | 0.0 | 0.72
|
|
Output | 0.0046269 | 0.0046269 | 0.0046269 | 0.0 | 1.43
|
|
Modify | 0.092779 | 0.092779 | 0.092779 | 0.0 | 28.61
|
|
Other | | 0.005374 | | | 1.66
|
|
|
|
Nlocal: 2775 ave 2775 max 2775 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 527 ave 527 max 527 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 24332 ave 24332 max 24332 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 24332
|
|
Ave neighs/atom = 8.7682883
|
|
Neighbor list builds = 38
|
|
Dangerous builds = 0
|
|
|
|
#####################################################################
|
|
#initialize the COM velocity and run to achieve steady-state
|
|
|
|
#calculate velocity to add: V=J/rho_total
|
|
variable Vadd equal $J*lx*ly/count(bulk)
|
|
variable Vadd equal 0.1*lx*ly/count(bulk)
|
|
|
|
#first remove any COM velocity, then add back the streaming velocity
|
|
velocity bulk zero linear
|
|
velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
|
|
velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
|
|
|
|
fix GD bulk flow/gauss 1 0 0 #energy yes
|
|
#fix_modify GD energy yes
|
|
|
|
run ${stabil}
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387
|
|
|
|
@Article{strong_water_2017,
|
|
title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
|
|
volume = {121},
|
|
number = {1},
|
|
url = {https://doi.org/10.1021/acs.jpcb.6b09387},
|
|
doi = {10.1021/acs.jpcb.6b09387},
|
|
urldate = {2016-12-07},
|
|
journal = {J.~Phys.\ Chem.~B},
|
|
author = {Strong, Steven E. and Eaves, Joel D.},
|
|
year = {2017},
|
|
pages = {189--207}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
|
|
Step c_myT c_myTp TotEng Press
|
|
1000 1.9477212 1.9663901 0.45928547 6.6176422
|
|
1010 1.9617328 1.9828061 0.45840963 6.555968
|
|
1020 1.9570976 1.9825696 0.45782895 6.5690613
|
|
1030 1.9356292 1.9690101 0.45753984 6.6493822
|
|
1040 1.9174914 1.9448868 0.4577768 6.7171474
|
|
1050 1.9202482 1.9432766 0.4588733 6.7039634
|
|
1060 1.9419998 1.9718217 0.46086407 6.617366
|
|
1070 1.9666048 1.996346 0.46339522 6.5207175
|
|
1080 1.9775489 2.0078489 0.46608862 6.4794239
|
|
1090 1.9725172 2.0005028 0.46876174 6.5044299
|
|
1100 1.9659582 1.9931537 0.47147394 6.5409107
|
|
1110 1.9670607 1.9965504 0.47432892 6.5527414
|
|
1120 1.9716302 1.9984924 0.47732198 6.5530022
|
|
1130 1.9752703 2.0057031 0.48043914 6.5579379
|
|
1140 1.976368 2.0061152 0.48358744 6.5719123
|
|
1150 1.9748014 2.0056689 0.48673155 6.5957896
|
|
1160 1.9729115 2.0036854 0.48986563 6.6200102
|
|
1170 1.9702742 2.0016461 0.49302426 6.6455948
|
|
1180 1.9680418 1.9978705 0.49625385 6.6697165
|
|
1190 1.9640159 1.9937501 0.49962311 6.7004634
|
|
1200 1.9616719 1.9932085 0.50320747 6.7253219
|
|
1210 1.9658831 1.9985624 0.50702861 6.7242078
|
|
1220 1.9790884 2.0132679 0.51100573 6.688483
|
|
1230 1.9946749 2.0324782 0.51491484 6.6422423
|
|
1240 2.0039182 2.0484588 0.5184382 6.6190292
|
|
1250 2.0033685 2.0545791 0.52130299 6.6322608
|
|
1260 1.9991533 2.0533011 0.52339221 6.6590872
|
|
1270 1.9969511 2.0571182 0.5246505 6.6789676
|
|
1280 1.9911353 2.0488281 0.52501304 6.7125634
|
|
1290 1.9712819 2.0209437 0.52460315 6.7967237
|
|
1300 1.9486195 1.9967749 0.5238106 6.886265
|
|
1310 1.951612 2.0051749 0.52294383 6.8723332
|
|
1320 1.9800953 2.0397207 0.52186525 6.7537937
|
|
1330 2.0084961 2.0723584 0.52001894 6.6279995
|
|
1340 2.021654 2.085105 0.51675149 6.554461
|
|
1350 2.0193685 2.0672662 0.5117514 6.5349176
|
|
1360 2.0084017 2.0471065 0.50518646 6.5453141
|
|
1370 1.994978 2.030683 0.49737164 6.5627932
|
|
1380 1.9781978 2.0044236 0.48871071 6.5903683
|
|
1390 1.9572368 1.9833426 0.47978207 6.6326472
|
|
1400 1.9400481 1.956474 0.47117436 6.6600696
|
|
1410 1.9380218 1.9552501 0.46336325 6.6314231
|
|
1420 1.9494747 1.9681145 0.45642218 6.5527615
|
|
1430 1.9610978 1.9824506 0.4501938 6.4763851
|
|
1440 1.9639503 1.9890985 0.44452289 6.4375535
|
|
1450 1.9560428 1.9821594 0.43936988 6.4453654
|
|
1460 1.9399344 1.9627639 0.43486138 6.488055
|
|
1470 1.9247229 1.9440629 0.43123378 6.5292381
|
|
1480 1.9213375 1.9369273 0.42866841 6.5271097
|
|
1490 1.9265729 1.9383637 0.42719968 6.4940959
|
|
1500 1.930987 1.9416689 0.4267225 6.4673585
|
|
1510 1.9303444 1.9418498 0.42714462 6.4648027
|
|
1520 1.9258423 1.940384 0.42844066 6.4834098
|
|
1530 1.9131202 1.9296653 0.4306338 6.5390881
|
|
1540 1.8990016 1.9101025 0.43386405 6.6052091
|
|
1550 1.9012878 1.9120047 0.43834036 6.6147792
|
|
1560 1.9153287 1.9388751 0.44404054 6.5851781
|
|
1570 1.9266928 1.9596147 0.45057056 6.5705776
|
|
1580 1.9358289 1.9745564 0.45744022 6.5674622
|
|
1590 1.9415248 1.9818707 0.46425451 6.5778534
|
|
1600 1.9466876 1.98498 0.47075833 6.5878483
|
|
1610 1.9557175 1.9930268 0.47674103 6.5777205
|
|
1620 1.9712902 2.0112337 0.48200984 6.5367922
|
|
1630 1.9900646 2.0303946 0.48631888 6.4790095
|
|
1640 1.9960901 2.039173 0.48947508 6.4661574
|
|
1650 1.9879046 2.0329046 0.49151173 6.504063
|
|
1660 1.9832967 2.0325843 0.49266284 6.5255647
|
|
1670 1.9875656 2.034783 0.49313513 6.5093662
|
|
1680 1.9967654 2.0492931 0.49299896 6.4699787
|
|
1690 2.0025957 2.0532539 0.49216931 6.4389613
|
|
1700 2.0022202 2.0424508 0.49070612 6.4276702
|
|
1710 2.0083188 2.0437945 0.48879489 6.3909243
|
|
1720 2.0178792 2.0439212 0.48646135 6.3411063
|
|
1730 2.0210944 2.0444299 0.48367905 6.3141106
|
|
1740 2.0170566 2.0337564 0.48044951 6.3158785
|
|
1750 2.0099049 2.0231598 0.47693196 6.3313851
|
|
1760 1.9990395 2.0132651 0.47329842 6.3631889
|
|
1770 1.9823237 1.9969291 0.46970233 6.4208124
|
|
1780 1.9640169 1.9798655 0.4663519 6.4879798
|
|
1790 1.9457657 1.9626633 0.46348315 6.557165
|
|
1800 1.9253222 1.9443136 0.46134123 6.6365286
|
|
1810 1.9123385 1.9339816 0.46011796 6.6879846
|
|
1820 1.9098744 1.9287702 0.45993599 6.7001355
|
|
1830 1.9096278 1.9220243 0.460898 6.7020982
|
|
1840 1.9223081 1.9378963 0.46303724 6.6558132
|
|
1850 1.9481113 1.9718786 0.46616351 6.5618175
|
|
1860 1.9704143 1.9931969 0.46987208 6.484088
|
|
1870 1.9864974 2.017655 0.47377416 6.4360445
|
|
1880 1.993165 2.0276398 0.47750238 6.4296162
|
|
1890 1.9852177 2.0249022 0.48088382 6.4843765
|
|
1900 1.9692398 2.0101062 0.4839255 6.5735477
|
|
1910 1.9516968 1.9893586 0.48689095 6.6692995
|
|
1920 1.9380452 1.9750949 0.49014596 6.7488323
|
|
1930 1.9323223 1.9719977 0.49399992 6.7947629
|
|
1940 1.9402144 1.9786701 0.49859677 6.7846787
|
|
1950 1.9589972 1.9956447 0.50392573 6.7291499
|
|
1960 1.979631 2.0201087 0.50984934 6.6648708
|
|
1970 2.0002749 2.0392081 0.51605302 6.6026647
|
|
1980 2.0143746 2.0524405 0.52221277 6.5687042
|
|
1990 2.0166553 2.0466885 0.5281276 6.5835144
|
|
2000 2.0130617 2.0424179 0.53381506 6.6234083
|
|
Loop time of 0.33442 on 1 procs for 1000 steps with 2775 atoms
|
|
|
|
Performance: 258357.633 tau/day, 2990.250 timesteps/s, 8.298 Matom-step/s
|
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.19616 | 0.19616 | 0.19616 | 0.0 | 58.66
|
|
Neigh | 0.023799 | 0.023799 | 0.023799 | 0.0 | 7.12
|
|
Comm | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.68
|
|
Output | 0.0046967 | 0.0046967 | 0.0046967 | 0.0 | 1.40
|
|
Modify | 0.10212 | 0.10212 | 0.10212 | 0.0 | 30.54
|
|
Other | | 0.005366 | | | 1.60
|
|
|
|
Nlocal: 2775 ave 2775 max 2775 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 530 ave 530 max 530 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 24370 ave 24370 max 24370 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 24370
|
|
Ave neighs/atom = 8.781982
|
|
Neighbor list builds = 35
|
|
Dangerous builds = 0
|
|
|
|
#####################################################################
|
|
#collect data
|
|
|
|
#print the applied force and total flux to ensure conservation of Jx
|
|
variable Fapp equal f_GD[1]
|
|
compute vxBulk bulk reduce sum vx
|
|
compute vyBulk bulk reduce sum vy
|
|
variable invVol equal 1.0/(lx*ly)
|
|
variable jx equal c_vxBulk*${invVol}
|
|
variable jx equal c_vxBulk*0.00025
|
|
variable jy equal c_vyBulk*${invVol}
|
|
variable jy equal c_vyBulk*0.00025
|
|
variable curr_step equal step
|
|
variable p_Fapp format Fapp %.3f
|
|
variable p_jx format jx %.5g
|
|
variable p_jy format jy %.5g
|
|
fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
|
|
fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
|
|
|
|
#compute IK1 pressure profile
|
|
#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
|
|
#use profile-unbiased temperature to remove the streaming velocity
|
|
#from the kinetic part of the pressure
|
|
compute spa bulk stress/atom myTp
|
|
|
|
#for the pressure profile, use the same grid as the PUT
|
|
compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box
|
|
compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box
|
|
|
|
#output pressure profile and other profiles
|
|
#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
|
|
#V is the volume of a slice
|
|
fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
|
|
fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
|
|
|
|
#compute velocity profile across the pipe with a finer grid
|
|
variable dYnew equal ${dY}/10
|
|
variable dYnew equal 3.07692307692308/10
|
|
compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe
|
|
compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe
|
|
fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite
|
|
fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite
|
|
|
|
#full trajectory
|
|
# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
|
|
# dump_modify 7 sort id
|
|
|
|
run ${run}
|
|
run 2000
|
|
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes
|
|
Step c_myT c_myTp TotEng Press
|
|
2000 2.0130617 2.0424179 0.53381506 6.6234083
|
|
2010 2.011712 2.0399428 0.53937165 6.6546944
|
|
2020 2.0177252 2.0516588 0.54483848 6.6575988
|
|
2030 2.0192267 2.054258 0.55012466 6.6761208
|
|
2040 2.0155308 2.0513866 0.55518707 6.7132509
|
|
2050 2.016831 2.0539288 0.56007247 6.7306192
|
|
2060 2.0213378 2.0690043 0.56479732 6.7330132
|
|
2070 2.0292987 2.0799825 0.56913353 6.7186216
|
|
2080 2.0342188 2.0900923 0.57283821 6.7098434
|
|
2090 2.0376411 2.096351 0.57566175 6.6998818
|
|
2100 2.053128 2.1238481 0.57727694 6.637431
|
|
2110 2.0783941 2.1609599 0.5768993 6.5304031
|
|
2120 2.0887269 2.1760645 0.57341638 6.4706853
|
|
2130 2.06944 2.1522354 0.5659988 6.5099284
|
|
2140 2.0380605 2.115767 0.55466476 6.5802578
|
|
2150 2.0195872 2.0868424 0.54025148 6.5885111
|
|
2160 2.0061251 2.069266 0.52417244 6.5682875
|
|
2170 1.992682 2.0526743 0.50812177 6.5470052
|
|
2180 1.9816004 2.0352692 0.49354583 6.5244099
|
|
2190 1.9688265 2.0226679 0.4811848 6.5185172
|
|
2200 1.9574266 2.000155 0.47107703 6.5176047
|
|
2210 1.9502736 1.9925522 0.46298224 6.5078398
|
|
2220 1.9475332 1.9936032 0.45641728 6.4850252
|
|
2230 1.9545128 2.0045053 0.45087489 6.4291405
|
|
2240 1.9627871 2.0112148 0.44588526 6.3715676
|
|
2250 1.9617694 2.0073769 0.44121477 6.3541518
|
|
2260 1.9579423 2.0079137 0.43675541 6.3542735
|
|
2270 1.9475845 1.998983 0.43243494 6.3854071
|
|
2280 1.9253275 1.9715083 0.42839782 6.464845
|
|
2290 1.8996763 1.9456257 0.42496367 6.5591177
|
|
2300 1.8823546 1.9240543 0.42247729 6.6211062
|
|
2310 1.8844318 1.9216768 0.42116372 6.6085376
|
|
2320 1.8965287 1.933936 0.42103218 6.5584198
|
|
2330 1.902103 1.9433708 0.421956 6.5350698
|
|
2340 1.9061826 1.950462 0.42378825 6.5228738
|
|
2350 1.9180306 1.961141 0.42644522 6.489172
|
|
2360 1.9296124 1.9748542 0.42981448 6.4628168
|
|
2370 1.9328566 1.9718181 0.43373762 6.4721746
|
|
2380 1.9360042 1.9769998 0.43819906 6.4840942
|
|
2390 1.9387073 1.9778749 0.44317927 6.49778
|
|
2400 1.9445619 1.9882647 0.4486142 6.4971899
|
|
2410 1.9553344 1.9997412 0.45435544 6.4749774
|
|
2420 1.9710783 2.0211926 0.46019236 6.4320181
|
|
2430 1.9903873 2.046553 0.46575694 6.3751343
|
|
2440 2.0041158 2.0721071 0.47060398 6.3415121
|
|
2450 2.0020392 2.0728953 0.47431806 6.3708096
|
|
2460 1.9839851 2.0568906 0.47681718 6.465129
|
|
2470 1.9566365 2.0258852 0.47838596 6.5966256
|
|
2480 1.929674 2.0032606 0.47952215 6.7260074
|
|
2490 1.9153613 1.990031 0.48061628 6.8035919
|
|
2500 1.9188373 1.9920514 0.4819225 6.8075788
|
|
2510 1.9371656 2.0138698 0.48343533 6.7492701
|
|
2520 1.9566481 2.0340995 0.48485699 6.6821181
|
|
2530 1.9636141 2.0389496 0.48583392 6.6581326
|
|
2540 1.9585172 2.0207113 0.48622314 6.6762792
|
|
2550 1.9516934 2.0024186 0.48621721 6.6980104
|
|
2560 1.9509543 1.9960852 0.48612286 6.6946311
|
|
2570 1.9601672 2.0072552 0.48602872 6.6528934
|
|
2580 1.973804 2.0230879 0.48576601 6.5942862
|
|
2590 1.9788378 2.034436 0.48505027 6.5689819
|
|
2600 1.9716493 2.0208578 0.48368043 6.5897554
|
|
2610 1.9618006 2.007098 0.48174365 6.6188626
|
|
2620 1.9631458 2.0075461 0.4793429 6.6026194
|
|
2630 1.9706918 2.0174955 0.47638698 6.5591053
|
|
2640 1.9759585 2.0213828 0.47264742 6.5198595
|
|
2650 1.9761708 2.0225139 0.46794373 6.4977306
|
|
2660 1.9611574 2.0083871 0.46221598 6.5299021
|
|
2670 1.9342882 1.9720247 0.45576624 6.6034695
|
|
2680 1.9142009 1.9520382 0.44913109 6.6474082
|
|
2690 1.9052096 1.9428107 0.4426988 6.645123
|
|
2700 1.902446 1.9459937 0.43672046 6.6152926
|
|
2710 1.9099036 1.9594727 0.43120889 6.5473804
|
|
2720 1.9180788 1.9767479 0.42599739 6.4792536
|
|
2730 1.9142892 1.9798275 0.42092791 6.4604982
|
|
2740 1.9019844 1.9674244 0.41601841 6.4795855
|
|
2750 1.8895632 1.958412 0.41144638 6.5037424
|
|
2760 1.8824401 1.9494985 0.40739848 6.5113925
|
|
2770 1.8852759 1.9525073 0.40398809 6.484535
|
|
2780 1.8998168 1.9664907 0.40114076 6.4159782
|
|
2790 1.9153937 1.9810349 0.39863439 6.346934
|
|
2800 1.9162707 1.9824285 0.39627973 6.3364828
|
|
2810 1.9087999 1.9666258 0.39408314 6.360755
|
|
2820 1.9073152 1.956153 0.39226387 6.3655719
|
|
2830 1.9091743 1.9493705 0.39098546 6.3595054
|
|
2840 1.9042021 1.9424118 0.39036698 6.381752
|
|
2850 1.8901401 1.9353495 0.39057524 6.4417859
|
|
2860 1.872943 1.915215 0.39190057 6.5158585
|
|
2870 1.8732626 1.9181551 0.39474702 6.5269257
|
|
2880 1.8931021 1.9396049 0.39938934 6.467715
|
|
2890 1.9217069 1.9733171 0.40581935 6.3811936
|
|
2900 1.9452213 1.9949806 0.41374968 6.3217226
|
|
2910 1.9591065 2.0105363 0.42280483 6.3087055
|
|
2920 1.9649158 2.0234068 0.43256139 6.3353204
|
|
2930 1.9647653 2.0265233 0.4425691 6.3902862
|
|
2940 1.9623876 2.0281154 0.45237409 6.4560778
|
|
2950 1.9591057 2.0276078 0.46164197 6.5239614
|
|
2960 1.9556907 2.0254377 0.47016674 6.5883236
|
|
2970 1.9524475 2.0203546 0.47782337 6.6457078
|
|
2980 1.9556442 2.0212175 0.48459527 6.6731473
|
|
2990 1.9663638 2.0285202 0.49047217 6.667322
|
|
3000 1.976263 2.0326354 0.49540098 6.6601492
|
|
3010 1.9734917 2.0251301 0.49938916 6.6970878
|
|
3020 1.955368 1.9974693 0.50265656 6.7865104
|
|
3030 1.9476644 1.9780945 0.50564273 6.8327176
|
|
3040 1.9584769 1.9887952 0.50867872 6.8046262
|
|
3050 1.9705616 2.0030557 0.51168699 6.7669575
|
|
3060 1.9766986 2.0112576 0.51444822 6.74919
|
|
3070 1.9766671 2.0076853 0.51685838 6.7523339
|
|
3080 1.9763383 2.0045916 0.51896849 6.7532253
|
|
3090 1.9855877 2.0260371 0.52081442 6.7160131
|
|
3100 2.0011042 2.042205 0.52215192 6.653598
|
|
3110 2.0039819 2.0511266 0.52275172 6.6355885
|
|
3120 1.9958773 2.0457899 0.52253307 6.6565817
|
|
3130 1.9933925 2.04521 0.52158082 6.6543706
|
|
3140 1.9936643 2.0477262 0.51996279 6.639564
|
|
3150 1.9921223 2.0455965 0.51768794 6.6291901
|
|
3160 1.9914788 2.0365842 0.51483187 6.6154874
|
|
3170 1.9922866 2.0422451 0.51144092 6.5976334
|
|
3180 1.9872806 2.0376593 0.50747923 6.6043774
|
|
3190 1.9708577 2.0198422 0.50308657 6.6551127
|
|
3200 1.9534272 1.9982319 0.49857904 6.7093718
|
|
3210 1.9423425 1.9876311 0.49429833 6.7370529
|
|
3220 1.941974 1.984738 0.49043179 6.7218879
|
|
3230 1.9456357 1.9916666 0.48697785 6.6917144
|
|
3240 1.9392412 1.9874858 0.48388805 6.7004046
|
|
3250 1.9312152 1.9814714 0.4812083 6.7175714
|
|
3260 1.9364393 1.9840125 0.47897357 6.6870787
|
|
3270 1.9490184 1.9871802 0.47715672 6.6308261
|
|
3280 1.9578901 1.9917218 0.47568803 6.589659
|
|
3290 1.9598612 1.9918098 0.47449561 6.5756965
|
|
3300 1.9538424 1.9845316 0.47357576 6.5931068
|
|
3310 1.944957 1.9676243 0.47302774 6.6211221
|
|
3320 1.9479975 1.9720828 0.47296613 6.6058089
|
|
3330 1.9569283 1.98719 0.47330356 6.5698601
|
|
3340 1.9558114 1.9861834 0.47383928 6.5729191
|
|
3350 1.9461606 1.9777192 0.47452365 6.6090135
|
|
3360 1.942095 1.9776297 0.47540879 6.6255417
|
|
3370 1.9482423 1.981145 0.47643851 6.6032207
|
|
3380 1.9564098 1.992645 0.47752314 6.5736007
|
|
3390 1.9607986 2.0006048 0.47852085 6.5587348
|
|
3400 1.9595637 2.0047228 0.47933656 6.5656692
|
|
3410 1.9628181 2.013785 0.47991082 6.5570579
|
|
3420 1.9698466 2.0200788 0.48018617 6.536373
|
|
3430 1.969877 2.0210764 0.48013786 6.543084
|
|
3440 1.96327 2.0103631 0.47979187 6.5761448
|
|
3450 1.9566516 1.9996494 0.47933398 6.6098616
|
|
3460 1.9511915 1.9976175 0.47891646 6.6401481
|
|
3470 1.9410601 1.9950284 0.47859124 6.6862584
|
|
3480 1.9307395 1.98193 0.47840998 6.7307929
|
|
3490 1.9206678 1.9678856 0.47853003 6.7702613
|
|
3500 1.9139405 1.955324 0.47914241 6.7934071
|
|
3510 1.9206383 1.957176 0.48041531 6.763312
|
|
3520 1.9449301 1.9816996 0.4823109 6.6651453
|
|
3530 1.9752924 2.0115126 0.48452681 6.5438659
|
|
3540 1.9951599 2.037759 0.48660439 6.463461
|
|
3550 2.00071 2.0413872 0.48813252 6.4405933
|
|
3560 1.9939017 2.0277566 0.48901382 6.4684771
|
|
3570 1.9766844 2.0031366 0.48946452 6.5392906
|
|
3580 1.9600495 1.9790718 0.48988281 6.6106541
|
|
3590 1.9522334 1.9727673 0.49062615 6.6517495
|
|
3600 1.9522007 1.9829458 0.49183552 6.6635632
|
|
3610 1.9614098 1.9992781 0.49340617 6.6407777
|
|
3620 1.9739926 2.0159629 0.49511752 6.6062456
|
|
3630 1.9726539 2.0152219 0.49675445 6.6254361
|
|
3640 1.9613098 2.0017247 0.49829011 6.6828523
|
|
3650 1.9577727 2.0000723 0.49991877 6.7111788
|
|
3660 1.9626403 2.0037309 0.50175296 6.7072182
|
|
3670 1.9603974 1.9937256 0.50383808 6.7277464
|
|
3680 1.9532611 1.9846903 0.50638428 6.766139
|
|
3690 1.9541656 1.9798331 0.50962883 6.7752527
|
|
3700 1.9656726 1.9951191 0.51377056 6.7462001
|
|
3710 1.9834474 2.0193011 0.5187681 6.6957856
|
|
3720 2.0017372 2.0396413 0.52433682 6.6470375
|
|
3730 2.0109702 2.0469463 0.53011728 6.6363717
|
|
3740 2.0096859 2.0458572 0.53588234 6.6682277
|
|
3750 2.0066189 2.0519843 0.54153099 6.7085484
|
|
3760 2.0096126 2.0561094 0.54689937 6.7250788
|
|
3770 2.0117777 2.0668795 0.55183559 6.7400961
|
|
3780 2.0154601 2.0763941 0.55607392 6.7423369
|
|
3790 2.0313954 2.0972106 0.55930714 6.6920109
|
|
3800 2.0496133 2.1176374 0.56110467 6.6271089
|
|
3810 2.0553084 2.1205041 0.56098738 6.6034667
|
|
3820 2.0478771 2.1131255 0.5587031 6.6239895
|
|
3830 2.0342107 2.0991257 0.55418078 6.6632309
|
|
3840 2.0142205 2.0767164 0.5475632 6.7196407
|
|
3850 1.9879527 2.0516847 0.53919956 6.7932756
|
|
3860 1.9593315 2.0232738 0.52966135 6.8686984
|
|
3870 1.9362884 1.9952027 0.51970091 6.9156688
|
|
3880 1.9292997 1.988308 0.50996281 6.8957697
|
|
3890 1.9372437 1.9978667 0.50073928 6.8160964
|
|
3900 1.949918 2.0107188 0.49208883 6.7186535
|
|
3910 1.9547594 2.0160936 0.48397839 6.6537347
|
|
3920 1.9543568 2.0191268 0.47640162 6.6136066
|
|
3930 1.9582199 2.020036 0.46933873 6.5629723
|
|
3940 1.9644632 2.0304626 0.4627222 6.5077173
|
|
3950 1.9645883 2.030183 0.45644411 6.4795254
|
|
3960 1.9546999 2.0197243 0.45050582 6.4943661
|
|
3970 1.9424307 2.0063453 0.44500624 6.5237706
|
|
3980 1.9281472 1.9910524 0.44010499 6.5640156
|
|
3990 1.9168821 1.976369 0.43594016 6.592621
|
|
4000 1.9150056 1.9752502 0.43256473 6.5855641
|
|
Loop time of 0.696491 on 1 procs for 2000 steps with 2775 atoms
|
|
|
|
Performance: 248100.709 tau/day, 2871.536 timesteps/s, 7.969 Matom-step/s
|
|
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 56.95
|
|
Neigh | 0.051502 | 0.051502 | 0.051502 | 0.0 | 7.39
|
|
Comm | 0.0047546 | 0.0047546 | 0.0047546 | 0.0 | 0.68
|
|
Output | 0.0095092 | 0.0095092 | 0.0095092 | 0.0 | 1.37
|
|
Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 32.05
|
|
Other | | 0.01087 | | | 1.56
|
|
|
|
Nlocal: 2775 ave 2775 max 2775 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 512 ave 512 max 512 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 24313 ave 24313 max 24313 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 24313
|
|
Ave neighs/atom = 8.7614414
|
|
Neighbor list builds = 75
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|