910 lines
44 KiB
Groff
910 lines
44 KiB
Groff
LAMMPS (6 Jul 2017)
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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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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 0.1 units box
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region simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
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region simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
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region simbox block -50 50 -20 ${ly2} 0 0.1 units box
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region simbox block -50 50 -20 20 0 0.1 units box
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create_box 2 simbox
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Created orthogonal box = (-50 -20 0) 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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#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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orthogonal box = (-50 -20 0) 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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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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Neighbor list info ...
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update every 1 steps, delay 10 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/newton
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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 defined, atoms won't move (../verlet.cpp:55)
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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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
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Step c_myT c_myTp TotEng Press
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0 2 2.0555109 0.77892922 7.3417096
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 2775 atoms
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314.6% 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 | | 9.537e-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 = 9.51568
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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 (../fix_nh.cpp:1395)
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fix 2 bulk enforce2d
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run ${equil}
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run 1000
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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 2.0555109 0.77892922 7.3417096
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10 1.9173594 1.9390034 0.77876976 7.6702228
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20 1.7033394 1.6974676 0.77977799 8.5614784
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30 1.5026161 1.4723993 0.78456655 9.4308258
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40 1.4880481 1.4591602 0.79486693 9.6134304
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50 1.6192437 1.6150635 0.81109069 9.2592835
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60 1.7404087 1.7583444 0.82955456 8.952392
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70 1.7757591 1.8006606 0.8452778 8.9717917
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80 1.7573847 1.7813629 0.85769389 9.1936368
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90 1.7491183 1.7726908 0.86882429 9.3712357
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100 1.7798944 1.8079583 0.88029084 9.3871755
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110 1.8440582 1.8793133 0.89259397 9.2582848
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120 1.9191606 1.9673434 0.90533438 9.0680574
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130 1.9883299 2.0484299 0.91755461 8.88117
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140 2.0463366 2.1111872 0.92818114 8.7184178
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150 2.0953769 2.167849 0.93639789 8.5713408
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160 2.1442147 2.2216228 0.94145082 8.4082835
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170 2.1797848 2.2631458 0.94246877 8.2767903
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180 2.1863476 2.2700986 0.93873326 8.2311689
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190 2.1832866 2.2710551 0.93003012 8.1959062
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200 2.1937154 2.2868403 0.91642537 8.0842007
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210 2.2022708 2.2915142 0.89824533 7.9575312
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220 2.1884715 2.2770564 0.87677613 7.9000591
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230 2.1671124 2.2496063 0.85409501 7.8673156
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240 2.1560417 2.2379998 0.83167878 7.8003228
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250 2.1421449 2.2240624 0.81004723 7.7491508
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260 2.1172164 2.1971044 0.78931978 7.7457415
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270 2.0856847 2.1672998 0.76956352 7.7719788
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280 2.0670685 2.1449303 0.75073364 7.7524614
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290 2.0639481 2.1428374 0.73258016 7.6727716
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300 2.055776 2.1361719 0.7147669 7.6095248
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310 2.038425 2.1209353 0.69722853 7.5797085
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320 2.0203023 2.1066031 0.68006634 7.5521081
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330 2.0118478 2.1039797 0.66330302 7.4877535
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340 2.0159442 2.1096258 0.64673694 7.3761703
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350 2.0166408 2.1075061 0.63020017 7.2788
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360 2.0059407 2.0806316 0.61387618 7.2263941
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370 1.9964281 2.0642074 0.59814148 7.1728041
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380 1.9918446 2.0567527 0.58303017 7.101597
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390 1.992835 2.0548138 0.56852431 7.0084774
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400 2.0012934 2.0615016 0.55438401 6.8865948
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410 2.0084291 2.073418 0.54034073 6.7697478
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420 2.007464 2.0786717 0.52617041 6.6849032
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430 1.9983712 2.0704366 0.51188183 6.6323103
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440 1.9884651 2.0588515 0.49765394 6.5868356
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450 1.982221 2.0467396 0.4837102 6.5311681
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460 1.9738673 2.031238 0.47021649 6.4882783
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470 1.9574246 2.0060447 0.45740021 6.4814923
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480 1.9361065 1.9734507 0.44557947 6.4995199
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490 1.9251024 1.9562469 0.43506067 6.4858343
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500 1.9279545 1.9572145 0.42577835 6.4274765
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510 1.9267504 1.9570246 0.41755013 6.3927027
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520 1.9093405 1.9393872 0.41031829 6.4281888
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530 1.8820555 1.9060756 0.40432569 6.5099401
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540 1.86537 1.8912682 0.3999087 6.55843
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550 1.8694252 1.9043192 0.39717519 6.5337875
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560 1.8835224 1.9294105 0.39589322 6.4760141
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570 1.8898719 1.9462433 0.39573596 6.4520041
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580 1.8887698 1.9472764 0.39649878 6.4602989
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590 1.8945125 1.9550624 0.39810844 6.4470226
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600 1.9106571 1.9735939 0.40045321 6.3971026
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610 1.9273243 1.98509 0.40330026 6.3474421
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620 1.9351802 1.9888986 0.4064498 6.3340566
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630 1.9337889 1.9846794 0.40981479 6.3610556
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640 1.9257018 1.9757153 0.4134641 6.4184721
|
|
650 1.9204429 1.9718256 0.41750942 6.4679594
|
|
660 1.9220449 1.9701963 0.42202455 6.4919724
|
|
670 1.9230578 1.9707406 0.4270412 6.5178484
|
|
680 1.9204554 1.9740485 0.43255127 6.5572507
|
|
690 1.9201811 1.9762854 0.43847123 6.5869126
|
|
700 1.9271511 1.9867455 0.44474356 6.5882669
|
|
710 1.9418851 2.0042477 0.45120727 6.558573
|
|
720 1.9544547 2.0186724 0.4576061 6.5338329
|
|
730 1.9687971 2.0326169 0.46367507 6.4988775
|
|
740 1.9830308 2.0466267 0.46920367 6.4618136
|
|
750 1.9936981 2.0526606 0.47397868 6.4367349
|
|
760 2.0008431 2.0535449 0.47786748 6.4249001
|
|
770 1.9982133 2.0483219 0.48085757 6.4504786
|
|
780 1.9841544 2.0311693 0.48306488 6.5200512
|
|
790 1.9683122 2.0158738 0.48475632 6.5959263
|
|
800 1.9604618 2.003224 0.48619405 6.6392559
|
|
810 1.9629155 2.0075077 0.48756075 6.6406486
|
|
820 1.9683056 2.0110554 0.48883443 6.6269424
|
|
830 1.975409 2.0189161 0.48995399 6.6030215
|
|
840 1.9897264 2.035016 0.4907852 6.5485575
|
|
850 2.0094338 2.0555358 0.49104505 6.4719926
|
|
860 2.0217589 2.0643603 0.49040437 6.4233305
|
|
870 2.0147718 2.0641627 0.48866908 6.4491964
|
|
880 1.9883859 2.0324092 0.48592007 6.5488061
|
|
890 1.9625853 2.0028776 0.48263002 6.6452734
|
|
900 1.9520401 1.9889124 0.47925524 6.6808078
|
|
910 1.9559583 1.9952984 0.47597346 6.6573059
|
|
920 1.9657244 2.0083503 0.47268726 6.6073704
|
|
930 1.969288 2.0152339 0.4692054 6.5780416
|
|
940 1.9652206 2.0116384 0.4654438 6.5769812
|
|
950 1.9567495 1.9960693 0.46147541 6.5942022
|
|
960 1.9418452 1.980858 0.45753557 6.6369454
|
|
970 1.9247196 1.9585585 0.45390337 6.6888821
|
|
980 1.9128262 1.9481721 0.45090045 6.7198221
|
|
990 1.9167211 1.9451096 0.44869731 6.6912394
|
|
1000 1.935529 1.9662384 0.44728238 6.6079829
|
|
Loop time of 1.307 on 1 procs for 1000 steps with 2775 atoms
|
|
|
|
Performance: 66105.601 tau/day, 765.111 timesteps/s
|
|
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.7676 | 0.7676 | 0.7676 | 0.0 | 58.73
|
|
Neigh | 0.088947 | 0.088947 | 0.088947 | 0.0 | 6.81
|
|
Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.72
|
|
Output | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.50
|
|
Modify | 0.39755 | 0.39755 | 0.39755 | 0.0 | 30.42
|
|
Other | | 0.02394 | | | 1.83
|
|
|
|
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 = 8.76829
|
|
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
|
|
Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
|
|
Step c_myT c_myTp TotEng Press
|
|
1000 1.9466974 1.9662384 0.45804438 6.615449
|
|
1010 1.9605467 1.9815754 0.45717241 6.5545496
|
|
1020 1.9560139 1.9823875 0.45660431 6.5672421
|
|
1030 1.9348326 1.9691606 0.45633148 6.6463667
|
|
1040 1.9167809 1.9449522 0.45657707 6.7139486
|
|
1050 1.9193541 1.943342 0.45767968 6.7014054
|
|
1060 1.9410751 1.9720491 0.45967742 6.6150379
|
|
1070 1.9658493 1.9964883 0.46221539 6.5178418
|
|
1080 1.9767205 2.0074304 0.46491236 6.4768594
|
|
1090 1.9714544 2.0003054 0.46759126 6.5026957
|
|
1100 1.9647035 1.9927455 0.4703109 6.5400181
|
|
1110 1.9657667 1.9959656 0.47317481 6.5519094
|
|
1120 1.9706062 1.9980802 0.476185 6.5512675
|
|
1130 1.9747655 2.0062292 0.47932281 6.554091
|
|
1140 1.9761245 2.0075076 0.48248327 6.5670381
|
|
1150 1.9744197 2.0073027 0.48562483 6.5914441
|
|
1160 1.9722698 2.0046687 0.48874207 6.6165575
|
|
1170 1.9692145 2.0013845 0.49187442 6.6438115
|
|
1180 1.9665609 1.9970724 0.49508053 6.6693821
|
|
1190 1.9625031 1.9908427 0.49843816 6.7002606
|
|
1200 1.960528 1.993084 0.50203044 6.7237076
|
|
1210 1.9649156 1.9981485 0.50587066 6.7217755
|
|
1220 1.9788059 2.0134511 0.50987442 6.6833452
|
|
1230 1.9952283 2.0343101 0.51379781 6.6340278
|
|
1240 2.0039391 2.0494196 0.51730872 6.6129751
|
|
1250 2.0019006 2.0526773 0.52014603 6.6320217
|
|
1260 1.9974025 2.0528914 0.52221385 6.6601786
|
|
1270 1.9953949 2.0561121 0.5234754 6.6796142
|
|
1280 1.9893864 2.0470375 0.5238632 6.7140134
|
|
1290 1.9694951 2.019253 0.5235093 6.798442
|
|
1300 1.9473901 1.9965919 0.52280384 6.8863369
|
|
1310 1.9511151 2.006161 0.52203882 6.8700917
|
|
1320 1.979341 2.0388959 0.52106938 6.7529595
|
|
1330 2.0073235 2.0720045 0.51935291 6.6297731
|
|
1340 2.0202482 2.0841419 0.51624273 6.55803
|
|
1350 2.0177489 2.0669046 0.51142591 6.5401753
|
|
1360 2.0069274 2.04717 0.50505824 6.5506533
|
|
1370 1.994854 2.0311383 0.49743042 6.5633001
|
|
1380 1.9793176 2.0077184 0.48890503 6.5859072
|
|
1390 1.9580907 1.9839831 0.48004316 6.6288992
|
|
1400 1.9415542 1.9594192 0.47143599 6.6534105
|
|
1410 1.9405188 1.9591825 0.46353105 6.620549
|
|
1420 1.9504784 1.9730647 0.45640199 6.5471784
|
|
1430 1.9594158 1.9819854 0.44995052 6.4802874
|
|
1440 1.9615108 1.9863792 0.44406411 6.44391
|
|
1450 1.9544127 1.9806249 0.43873409 6.4484818
|
|
1460 1.9384927 1.9614953 0.43408605 6.4905259
|
|
1470 1.9214711 1.9425515 0.43035972 6.5390434
|
|
1480 1.9170761 1.9300809 0.42775046 6.5409502
|
|
1490 1.9242904 1.9385731 0.42631007 6.5005057
|
|
1500 1.9307133 1.9446119 0.4258836 6.4660754
|
|
1510 1.9303576 1.9435389 0.42633976 6.4616415
|
|
1520 1.9248382 1.9408306 0.42765441 6.4832059
|
|
1530 1.9120794 1.9278123 0.42986958 6.5380951
|
|
1540 1.899122 1.9125029 0.4331459 6.5987181
|
|
1550 1.9030956 1.9187821 0.43765067 6.6012019
|
|
1560 1.9182961 1.9453782 0.44330842 6.5674222
|
|
1570 1.9272863 1.9613129 0.44971962 6.5619794
|
|
1580 1.931679 1.9698134 0.45643436 6.5780809
|
|
1590 1.9336692 1.9728684 0.46314752 6.6035675
|
|
1600 1.938895 1.9823104 0.46964519 6.6138411
|
|
1610 1.9510838 1.9937914 0.47568807 6.5916989
|
|
1620 1.9685387 2.0087314 0.48102339 6.5424432
|
|
1630 1.9894416 2.0295715 0.48539861 6.4757743
|
|
1640 1.9982699 2.0426949 0.48860411 6.4512418
|
|
1650 1.9901677 2.0363837 0.49062424 6.4879985
|
|
1660 1.9814216 2.0291326 0.49172203 6.5248034
|
|
1670 1.9812111 2.0293629 0.49218297 6.5253876
|
|
1680 1.9903906 2.0408376 0.49211747 6.4852787
|
|
1690 2.0015983 2.0538843 0.4914581 6.4325081
|
|
1700 2.009727 2.0503407 0.49011163 6.3878577
|
|
1710 2.0167822 2.0531002 0.4881688 6.3477054
|
|
1720 2.0189021 2.0445033 0.48564798 6.3273063
|
|
1730 2.0129713 2.0354734 0.48270666 6.3385541
|
|
1740 2.0048763 2.0199836 0.47950943 6.3587586
|
|
1750 1.9994843 2.0085942 0.47624908 6.3694119
|
|
1760 1.9940025 2.0072098 0.47305283 6.3816295
|
|
1770 1.9817431 1.9974066 0.46994486 6.4224295
|
|
1780 1.965171 1.9805421 0.4670779 6.4832371
|
|
1790 1.9474078 1.9662605 0.46466823 6.5516524
|
|
1800 1.9286009 1.9507751 0.46292015 6.6263366
|
|
1810 1.9168087 1.9437961 0.46199899 6.6759834
|
|
1820 1.9107555 1.9306323 0.46204129 6.7029857
|
|
1830 1.9135569 1.930819 0.46316484 6.6949737
|
|
1840 1.9345342 1.9553413 0.46532704 6.6178988
|
|
1850 1.9630349 1.9929548 0.46822932 6.5137866
|
|
1860 1.9820746 2.0188839 0.47135068 6.4489028
|
|
1870 1.9834959 2.0217145 0.47427805 6.4552721
|
|
1880 1.9731564 2.0120293 0.47692755 6.5100251
|
|
1890 1.9653605 2.0070624 0.47943307 6.5594235
|
|
1900 1.9630631 2.0095488 0.48192185 6.5912876
|
|
1910 1.9556778 2.0035006 0.48443107 6.6437189
|
|
1920 1.9408788 1.9828296 0.48710124 6.7228731
|
|
1930 1.9292393 1.9732376 0.49025327 6.7880112
|
|
1940 1.9263081 1.9708942 0.49416086 6.8162477
|
|
1950 1.9358375 1.976323 0.49899895 6.7946964
|
|
1960 1.9520543 1.9936542 0.50485961 6.7467481
|
|
1970 1.9709064 2.0108957 0.51165586 6.6909455
|
|
1980 1.9940026 2.0375428 0.51918913 6.6250463
|
|
1990 2.0171261 2.0646948 0.52705638 6.5649879
|
|
2000 2.0302713 2.0802515 0.53472229 6.5470853
|
|
Loop time of 1.34877 on 1 procs for 1000 steps with 2775 atoms
|
|
|
|
Performance: 64058.154 tau/day, 741.414 timesteps/s
|
|
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.77091 | 0.77091 | 0.77091 | 0.0 | 57.16
|
|
Neigh | 0.085835 | 0.085835 | 0.085835 | 0.0 | 6.36
|
|
Comm | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 0.69
|
|
Output | 0.019047 | 0.019047 | 0.019047 | 0.0 | 1.41
|
|
Modify | 0.43949 | 0.43949 | 0.43949 | 0.0 | 32.58
|
|
Other | | 0.02415 | | | 1.79
|
|
|
|
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: 24404 ave 24404 max 24404 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 24404
|
|
Ave neighs/atom = 8.79423
|
|
Neighbor list builds = 36
|
|
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
|
|
Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes
|
|
Step c_myT c_myTp TotEng Press
|
|
2000 2.0302713 2.0802515 0.53472229 6.5470853
|
|
2010 2.0303419 2.0806129 0.54177821 6.5808527
|
|
2020 2.0245167 2.0792991 0.54803523 6.6381758
|
|
2030 2.0169072 2.065404 0.55345227 6.7008962
|
|
2040 2.0052526 2.0513817 0.55818432 6.7755868
|
|
2050 1.9953625 2.0366564 0.56245299 6.8382569
|
|
2060 2.0003667 2.0462109 0.56649798 6.8390557
|
|
2070 2.0238288 2.0834553 0.57023651 6.7637821
|
|
2080 2.045765 2.1173867 0.5730944 6.6861321
|
|
2090 2.0563925 2.1370313 0.57430831 6.6422581
|
|
2100 2.0620437 2.1480293 0.57319824 6.6080678
|
|
2110 2.0584437 2.1473173 0.56913597 6.5969671
|
|
2120 2.0532825 2.1393006 0.56154606 6.5799417
|
|
2130 2.0450143 2.1234905 0.55009479 6.5616931
|
|
2140 2.0229537 2.1004507 0.53511912 6.5854627
|
|
2150 1.9832556 2.0554119 0.51812599 6.6700591
|
|
2160 1.9444027 2.0110758 0.50163049 6.7534263
|
|
2170 1.9267473 1.9904528 0.48759542 6.76469
|
|
2180 1.9262232 1.9809353 0.47662199 6.7188048
|
|
2190 1.9359331 1.9854626 0.46836289 6.6406985
|
|
2200 1.9530728 1.9971865 0.4620366 6.5409943
|
|
2210 1.9657099 2.0056761 0.45692542 6.4639397
|
|
2220 1.9661008 2.0046161 0.45253504 6.4388081
|
|
2230 1.9574696 1.9947839 0.44864257 6.4528687
|
|
2240 1.9522284 1.9922663 0.44518111 6.4584458
|
|
2250 1.9518203 1.9950044 0.44206844 6.4491722
|
|
2260 1.9527908 1.9989603 0.4391804 6.4377912
|
|
2270 1.9452231 1.9932538 0.43643529 6.4607516
|
|
2280 1.9249341 1.9759145 0.43392742 6.5320897
|
|
2290 1.9087464 1.960985 0.43186869 6.5875176
|
|
2300 1.9103289 1.964731 0.43039882 6.5765021
|
|
2310 1.9182062 1.9783814 0.4294628 6.5434488
|
|
2320 1.9204281 1.9796609 0.42889381 6.5351629
|
|
2330 1.916279 1.9720659 0.42866391 6.5562619
|
|
2340 1.9062866 1.9587628 0.42890166 6.6033936
|
|
2350 1.9024117 1.9566812 0.42979475 6.6297969
|
|
2360 1.908153 1.960687 0.43141898 6.6215148
|
|
2370 1.9115944 1.9663337 0.43376668 6.6236491
|
|
2380 1.9086193 1.9637867 0.4367911 6.6529568
|
|
2390 1.9039907 1.9610268 0.44053991 6.6926343
|
|
2400 1.9034944 1.9609406 0.44508818 6.7193441
|
|
2410 1.9151521 1.9753641 0.4504458 6.7015957
|
|
2420 1.9314517 1.9925924 0.45644382 6.6669864
|
|
2430 1.9433933 2.0062001 0.46277215 6.6481527
|
|
2440 1.9504631 2.0087015 0.46917209 6.6475757
|
|
2450 1.9550092 2.0094957 0.47550077 6.6556459
|
|
2460 1.9609689 2.0147997 0.48170141 6.6568282
|
|
2470 1.9730726 2.0328127 0.48763131 6.6337545
|
|
2480 1.9838562 2.0466643 0.49303443 6.6143423
|
|
2490 1.9862031 2.0473388 0.49767532 6.6245587
|
|
2500 1.9817565 2.0455432 0.50152131 6.6573893
|
|
2510 1.9785788 2.0423176 0.50460561 6.6808042
|
|
2520 1.9823006 2.0505106 0.50696374 6.6726698
|
|
2530 1.9907178 2.0553736 0.50852885 6.6402082
|
|
2540 2.0005205 2.0690408 0.50919421 6.5966469
|
|
2550 2.0079727 2.0809816 0.50872954 6.5568419
|
|
2560 2.0133128 2.096271 0.50682742 6.5199915
|
|
2570 2.0141298 2.0990846 0.50314491 6.4951991
|
|
2580 2.0048768 2.0874319 0.49750096 6.5025454
|
|
2590 1.9876498 2.0638834 0.4900201 6.5333038
|
|
2600 1.9720479 2.0474479 0.48105263 6.5527157
|
|
2610 1.9596324 2.0355764 0.4710001 6.5547867
|
|
2620 1.9439039 2.0106405 0.46046644 6.5646889
|
|
2630 1.9321714 1.9924346 0.45021207 6.5589454
|
|
2640 1.9349378 1.9923889 0.44082833 6.5012762
|
|
2650 1.9448459 2.0069955 0.43251999 6.4228945
|
|
2660 1.9446852 2.0050346 0.42525857 6.3921645
|
|
2670 1.9325594 1.9884937 0.41913362 6.4169726
|
|
2680 1.9121687 1.9606084 0.41434428 6.4821267
|
|
2690 1.8923613 1.9339385 0.41105831 6.5517615
|
|
2700 1.8807238 1.9191801 0.40933203 6.5949447
|
|
2710 1.8797367 1.918758 0.40906826 6.6001309
|
|
2720 1.8852961 1.9225996 0.41005611 6.58191
|
|
2730 1.8937478 1.9357751 0.41204348 6.5541946
|
|
2740 1.9019279 1.9449374 0.41476104 6.5278575
|
|
2750 1.9134396 1.9614415 0.41800066 6.4890769
|
|
2760 1.9339551 1.9913779 0.42150554 6.4159805
|
|
2770 1.9597826 2.0220988 0.42487614 6.3232273
|
|
2780 1.9753466 2.0414907 0.42771704 6.2715489
|
|
2790 1.9720423 2.0402016 0.42976012 6.2949288
|
|
2800 1.9512893 2.0172711 0.43109201 6.3878056
|
|
2810 1.9232302 1.9870212 0.4320928 6.5101822
|
|
2820 1.9026913 1.959286 0.43326424 6.6024967
|
|
2830 1.9033802 1.9621601 0.43500785 6.6114274
|
|
2840 1.9214292 1.9833838 0.43733454 6.5508757
|
|
2850 1.9440563 2.0087358 0.43995473 6.4713496
|
|
2860 1.9589136 2.0211107 0.44250821 6.4232961
|
|
2870 1.9588429 2.022232 0.44477492 6.4355861
|
|
2880 1.9456751 2.0009513 0.44676532 6.5021746
|
|
2890 1.9269155 1.9782929 0.44877858 6.5926531
|
|
2900 1.9125262 1.9554653 0.45121196 6.6657808
|
|
2910 1.9187855 1.9572583 0.45438665 6.6589954
|
|
2920 1.9416112 1.9784518 0.45839212 6.5888253
|
|
2930 1.9613579 1.9975032 0.46305788 6.5317424
|
|
2940 1.9711529 2.0102501 0.46812715 6.5148943
|
|
2950 1.9707865 2.0133283 0.47345305 6.5389543
|
|
2960 1.9732526 2.0170219 0.47898306 6.5537092
|
|
2970 1.9871126 2.0282309 0.48465048 6.5273492
|
|
2980 1.9953449 2.0404164 0.49032615 6.5227325
|
|
2990 1.9909136 2.037246 0.49581423 6.5664662
|
|
3000 1.9872474 2.0307896 0.5011051 6.6060698
|
|
3010 1.9944885 2.0457308 0.5062755 6.6031811
|
|
3020 2.0103461 2.0599491 0.51116655 6.5654871
|
|
3030 2.0240275 2.077342 0.5154921 6.5358852
|
|
3040 2.0205953 2.0704954 0.51898871 6.5708937
|
|
3050 2.0032184 2.0463036 0.52167438 6.657741
|
|
3060 1.9889341 2.0265284 0.52385964 6.7329171
|
|
3070 1.9795143 2.0201081 0.52588914 6.7881407
|
|
3080 1.9713362 2.0123964 0.52797238 6.8362858
|
|
3090 1.9692592 2.0106467 0.53025538 6.8616268
|
|
3100 1.9722487 2.0259566 0.53277635 6.8689898
|
|
3110 1.9703322 2.0314028 0.53541462 6.895271
|
|
3120 1.9594359 2.0217586 0.53808512 6.954362
|
|
3130 1.9524729 2.0148628 0.5409094 6.9965233
|
|
3140 1.9630381 2.0260807 0.54400259 6.968082
|
|
3150 1.9902598 2.0549364 0.54720142 6.8698796
|
|
3160 2.029715 2.0923999 0.54995378 6.7193678
|
|
3170 2.0581544 2.1137995 0.55150021 6.6053728
|
|
3180 2.0590739 2.1156535 0.55123668 6.5919337
|
|
3190 2.0400682 2.0904721 0.54894762 6.6505757
|
|
3200 2.0211594 2.0682597 0.54484887 6.7046468
|
|
3210 2.012712 2.0573114 0.53922056 6.7130909
|
|
3220 2.0102377 2.0554701 0.53219251 6.6919068
|
|
3230 2.0017671 2.0505068 0.52386898 6.6867054
|
|
3240 1.9854941 2.0308454 0.51458791 6.7051085
|
|
3250 1.9767009 2.0187664 0.50486784 6.6916859
|
|
3260 1.9771733 2.0186148 0.49510721 6.6424305
|
|
3270 1.974003 2.0136039 0.48556818 6.6078903
|
|
3280 1.9627665 1.9989122 0.47654147 6.6067904
|
|
3290 1.9491247 1.9826247 0.46834865 6.6186709
|
|
3300 1.9414093 1.9724941 0.4612122 6.6119543
|
|
3310 1.9433901 1.9715482 0.45518879 6.570612
|
|
3320 1.9518837 1.9872717 0.45010165 6.5057947
|
|
3330 1.9603874 1.9957995 0.44566728 6.4428221
|
|
3340 1.9615962 1.9945224 0.44167201 6.4099339
|
|
3350 1.955918 1.9882866 0.4380303 6.4070811
|
|
3360 1.9463445 1.9763654 0.43480086 6.4241178
|
|
3370 1.9411187 1.9683081 0.4320639 6.4296577
|
|
3380 1.9407224 1.9580074 0.42991627 6.4210217
|
|
3390 1.9402479 1.9530447 0.42850635 6.4170536
|
|
3400 1.9451337 1.9555771 0.42787382 6.3990336
|
|
3410 1.9475586 1.9612432 0.42797178 6.3953251
|
|
3420 1.9434927 1.960532 0.4286887 6.4210681
|
|
3430 1.9339054 1.9516935 0.43003682 6.4707071
|
|
3440 1.9234014 1.9464343 0.43214965 6.5248205
|
|
3450 1.9191846 1.9444777 0.43516361 6.5558451
|
|
3460 1.923218 1.9594606 0.43915611 6.5549213
|
|
3470 1.9328953 1.9792053 0.44397878 6.5327637
|
|
3480 1.9466227 1.9997841 0.44940599 6.4954965
|
|
3490 1.9672374 2.0323219 0.45511091 6.4358811
|
|
3500 1.9799622 2.0479841 0.46061029 6.4100217
|
|
3510 1.97942 2.0493411 0.46551964 6.4368108
|
|
3520 1.9725674 2.0389602 0.46976379 6.4892049
|
|
3530 1.9716429 2.0389798 0.47344292 6.5200899
|
|
3540 1.9789254 2.0486162 0.47659268 6.5198212
|
|
3550 1.9872455 2.0577517 0.47908145 6.5144586
|
|
3560 1.9808834 2.0545963 0.48076562 6.5633282
|
|
3570 1.9637165 2.0335394 0.4816783 6.6519124
|
|
3580 1.9407948 2.0067763 0.48212406 6.7605224
|
|
3590 1.9226532 1.9825887 0.482523 6.8486041
|
|
3600 1.9135067 1.9700999 0.48328349 6.8977859
|
|
3610 1.9157516 1.9720028 0.48470695 6.8977759
|
|
3620 1.9328644 2.0001154 0.48688778 6.8361569
|
|
3630 1.9568208 2.0243053 0.48963934 6.7442107
|
|
3640 1.9824587 2.0569223 0.49259174 6.6452535
|
|
3650 1.9934906 2.0686357 0.49529039 6.6020218
|
|
3660 1.9996281 2.0747054 0.49732231 6.5808905
|
|
3670 2.0038801 2.0772777 0.49838834 6.5691351
|
|
3680 1.9941342 2.0712365 0.49826732 6.6088108
|
|
3690 1.9762631 2.0486045 0.49689109 6.6739003
|
|
3700 1.9667284 2.034939 0.49438991 6.7010266
|
|
3710 1.9615089 2.0168112 0.49093736 6.7040385
|
|
3720 1.9613068 2.014749 0.48673789 6.6813041
|
|
3730 1.9731234 2.0290151 0.48175562 6.6096756
|
|
3740 1.9829764 2.0461907 0.47575174 6.5424752
|
|
3750 1.9792839 2.0454423 0.4685271 6.5237752
|
|
3760 1.9599692 2.0287015 0.46022485 6.5616271
|
|
3770 1.935975 2.0000948 0.45138017 6.6136471
|
|
3780 1.9236713 1.9834802 0.44262437 6.6187463
|
|
3790 1.9268004 1.9875324 0.43430113 6.5632772
|
|
3800 1.932601 1.9872595 0.42649564 6.4984765
|
|
3810 1.9322506 1.9814946 0.41928856 6.4617054
|
|
3820 1.9245737 1.9712821 0.4128224 6.461378
|
|
3830 1.9148568 1.9555602 0.40721003 6.4774474
|
|
3840 1.9049961 1.9457058 0.4026118 6.5029211
|
|
3850 1.8915137 1.9265199 0.39914962 6.5483592
|
|
3860 1.8784768 1.9058055 0.39700153 6.5962113
|
|
3870 1.8755236 1.9045158 0.39632769 6.6079033
|
|
3880 1.8841415 1.9140314 0.39710038 6.5777071
|
|
3890 1.8958027 1.9331148 0.39918951 6.5359786
|
|
3900 1.9064085 1.948805 0.40238576 6.4998591
|
|
3910 1.9185092 1.9675732 0.40647523 6.4610682
|
|
3920 1.9342595 1.9933225 0.41115392 6.4122308
|
|
3930 1.9482664 2.007614 0.41603495 6.373684
|
|
3940 1.9557759 2.0161573 0.42084462 6.3636707
|
|
3950 1.9573687 2.016612 0.42540421 6.3804123
|
|
3960 1.9486354 1.9998027 0.42974612 6.4404943
|
|
3970 1.936214 1.980721 0.43412037 6.5176787
|
|
3980 1.9274292 1.9595259 0.43885103 6.5846211
|
|
3990 1.9233082 1.953436 0.44425085 6.6354275
|
|
4000 1.9289165 1.9522097 0.45042645 6.6513836
|
|
Loop time of 2.49114 on 1 procs for 2000 steps with 2775 atoms
|
|
|
|
Performance: 69365.902 tau/day, 802.846 timesteps/s
|
|
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 57.23
|
|
Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 6.22
|
|
Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.69
|
|
Output | 0.034183 | 0.034183 | 0.034183 | 0.0 | 1.37
|
|
Modify | 0.81531 | 0.81531 | 0.81531 | 0.0 | 32.73
|
|
Other | | 0.04374 | | | 1.76
|
|
|
|
Nlocal: 2775 ave 2775 max 2775 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 517 ave 517 max 517 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 24366 ave 24366 max 24366 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 24366
|
|
Ave neighs/atom = 8.78054
|
|
Neighbor list builds = 72
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:05
|