mirror of https://github.com/lammps/lammps.git
602 lines
26 KiB
Groff
602 lines
26 KiB
Groff
LAMMPS (27 Nov 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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# pour particles into cone-shaped funnel, settle them, let them run out bottom
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variable name string funnel_pour
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thermo_modify flush yes
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units si
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variable PI equal 3.141592653589
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variable seed equal 14314
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###############################################
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# Geometry-related parameters
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###############################################
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variable xlo equal 10
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variable xhi equal 40
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variable ylo equal 10
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variable yhi equal 40
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variable zlo equal -20
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variable zhi equal 50
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variable xc equal 25
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variable yc equal 25
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variable zconehi equal 50
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variable zconelo equal 10
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variable zcyllo equal 0
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variable radconelo equal 2
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variable radconehi equal 20
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################################################
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# Particle sizes
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################################################
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variable rlo equal 0.25
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variable rhi equal 0.5
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variable dlo equal 2.0*${rlo}
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variable dlo equal 2.0*0.25
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variable dhi equal 2.0*${rhi}
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variable dhi equal 2.0*0.5
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variable skin equal ${rhi}
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variable skin equal 0.5
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###############################################
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# Granular contact parameters
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###############################################
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variable coeffRes equal 0.1
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variable coeffFric equal 0.5
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variable density equal 1.0
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variable EYoung equal 10^5
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variable Poisson equal 2.0/7.0
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variable GShear equal ${EYoung}/(2*(1+${Poisson}))
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variable GShear equal 100000/(2*(1+${Poisson}))
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variable GShear equal 100000/(2*(1+0.285714285714286))
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variable gravity equal 1.0
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variable reff equal 0.5*(${rhi}+${rlo})
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variable reff equal 0.5*(0.5+${rlo})
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variable reff equal 0.5*(0.5+0.25)
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variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
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variable meff equal 1*4.0/3.0*${PI}*${reff}^3
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variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
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variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
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variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
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variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
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variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
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variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
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variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
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variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
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variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
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variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
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## Typical way to set kn, kt, etc.:
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variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
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variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
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variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
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variable kt equal 4.0*${GShear}/(2-${Poisson})
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variable kt equal 4.0*38888.8888888889/(2-${Poisson})
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variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
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variable a equal (-2.0*log(${coeffRes})/${PI})^2
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variable a equal (-2.0*log(0.1)/${PI})^2
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variable a equal (-2.0*log(0.1)/3.141592653589)^2
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variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
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variable gamma_t equal ${gamma_n}*0.5
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variable gamma_t equal 903.503751814138*0.5
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variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
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variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
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variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
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variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
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variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
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variable dt equal ${tcol}*0.05
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variable dt equal 0.00210943016014969*0.05
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timestep ${dt}
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timestep 0.000105471508007485
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###############################################
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variable dumpfreq equal 1000
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variable logfreq equal 1000
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newton off
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atom_style sphere
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boundary p p f
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region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
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region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
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region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
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region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
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region boxreg block 10 40 10 40 ${zlo} ${zhi}
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region boxreg block 10 40 10 40 -20 ${zhi}
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region boxreg block 10 40 10 40 -20 50
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create_box 1 boxreg
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Created orthogonal box = (10 10 -20) to (40 40 50)
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1 by 1 by 4 MPI processor grid
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pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
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pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
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pair_coeff * *
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neighbor ${skin} bin
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neighbor 0.5 bin
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thermo ${logfreq}
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thermo 1000
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comm_style brick
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comm_modify mode multi group all vel yes
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balance 1.1 shift xyz 20 1.1
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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 = 0
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ghost atom cutoff = 0
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binsize = 30, bins = 1 1 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hertz/history, perpetual
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attributes: half, newton off, size, history
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pair build: half/size/bin/newtoff
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stencil: half/bin/3d/newtoff
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bin: standard
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fix bal all balance 10000 1.1 shift xyz 20 1.01
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####################### Options specific to pouring #########################
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# insertion region for fix/pour
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region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
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region insreg cylinder z 25 ${yc} 10 30 50 side in units box
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region insreg cylinder z 25 25 10 30 50 side in units box
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# define cone and cylinder regions - see lammps doc on region command
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# note new open options
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region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
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region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
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region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
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region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
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region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
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region cylreg cylinder z 25 25 2 0 10 side in units box open 2
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region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
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region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
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region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
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region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
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region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
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region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
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region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
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region hopreg union 2 conereg cylreg
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fix grav all gravity ${gravity} vector 0 0 -1
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fix grav all gravity 1 vector 0 0 -1
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fix 1 all nve/sphere
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fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
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fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
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fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
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fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
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fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
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fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
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fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
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fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
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fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
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fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
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fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
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Particle insertion: 3000 every 59965 steps, 2000 by step 1
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#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
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#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
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#dump_modify 2 pad 6
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thermo_style custom step cpu atoms ke
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WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
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thermo_modify flush yes lost warn
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# Initial run to fill up the cone
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run 20000
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Per MPI rank memory allocation (min/avg/max) = 6.05 | 6.05 | 6.05 Mbytes
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Step CPU Atoms KinEng
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0 0 0 -0
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1000 0.63366675 2000 -0
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2000 1.0221362 2000 -0
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3000 1.3905275 2000 -0
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4000 1.7514329 2000 -0
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5000 2.1040537 2000 -0
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6000 2.4468088 2000 -0
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7000 2.7853072 2000 -0
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8000 3.1109948 2000 -0
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9000 3.4281557 2000 -0
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10000 3.7435207 2000 -0
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11000 3.8612552 2000 -0
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12000 3.9786677 2000 -0
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13000 4.0988154 2000 -0
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14000 4.2249811 2000 -0
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15000 4.3562138 2000 -0
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16000 4.4940333 2000 -0
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17000 4.6394637 2000 -0
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18000 4.7909062 2000 -0
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19000 4.9482198 2000 -0
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20000 5.1116607 2000 -0
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Loop time of 5.11176 on 4 procs for 20000 steps with 2000 atoms
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97.4% CPU use with 4 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 | 0.050997 | 0.14884 | 0.36048 | 32.0 | 2.91
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Neigh | 0.01374 | 0.025199 | 0.043743 | 7.0 | 0.49
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Comm | 0.063387 | 0.1781 | 0.29748 | 22.6 | 3.48
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Output | 0.0016627 | 0.0060938 | 0.015082 | 6.8 | 0.12
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Modify | 1.1198 | 1.987 | 3.7195 | 72.6 | 38.87
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Other | | 2.767 | | | 54.12
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Nlocal: 500 ave 505 max 493 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Nghost: 159.25 ave 254 max 71 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 397.5 ave 616 max 214 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 1590
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Ave neighs/atom = 0.795
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Neighbor list builds = 69
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Dangerous builds = 0
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unfix ins
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run 150000
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Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.51 | 12.7 Mbytes
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Step CPU Atoms KinEng
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20000 0 2000 6443.7665
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21000 0.11261106 2000 6572.3531
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22000 0.23091817 2000 6723.8376
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23000 0.35577631 2000 6853.1812
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24000 0.48790455 2000 6976.0209
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25000 0.63509274 2000 7096.9955
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26000 0.78251743 2000 7215.5795
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27000 0.93707466 2000 7349.2382
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28000 1.1032445 2000 7471.8719
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29000 1.2721858 2000 7574.8228
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30000 1.449265 2000 7659.3836
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31000 1.5742557 2000 7703.6856
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32000 1.7076068 2000 7644.279
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33000 1.8527873 2000 7526.6944
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34000 2.009855 2000 7370.0821
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35000 2.1766446 2000 7193.0459
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36000 2.3557482 2000 6990.9912
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37000 2.5468907 2000 6849.286
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38000 2.7480681 2000 6701.7548
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39000 2.9574037 2000 6538.6915
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40000 3.1807711 2000 6382.3209
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41000 3.3486595 2000 6216.424
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42000 3.5162592 2000 6091.29
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43000 3.687057 2000 5945.3256
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44000 3.8662596 2000 5840.875
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45000 4.0557241 2000 5649.763
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46000 4.2541051 2000 5476.2837
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47000 4.4571214 2000 5277.0701
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48000 4.6628008 2000 5123.9796
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49000 4.8686502 2000 4968.3344
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50000 5.0788848 2000 4869.5754
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51000 5.2552598 2000 4704.8517
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52000 5.4428713 2000 4522.8978
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53000 5.6520596 2000 4393.8047
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54000 5.8613031 2000 4235.438
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55000 6.0776098 2000 4082.3073
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56000 6.2998042 2000 3901.0483
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57000 6.5321434 2000 3718.0882
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58000 6.7745438 2000 3504.621
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59000 7.0237701 2000 3285.7484
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60000 7.2791855 2000 3047.3386
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61000 7.489058 2000 2875.4032
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62000 7.7044094 2000 2647.83
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63000 7.9194827 2000 2396.5343
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64000 8.1429474 2000 2107.2113
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65000 8.3745618 2000 1858.1977
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66000 8.610673 2000 1615.8096
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67000 8.8505244 2000 1416.5065
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68000 9.0955915 2000 1206.8534
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69000 9.3609676 2000 953.93974
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70000 9.6382594 2000 766.9148
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71000 9.8719468 2000 611.45063
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72000 10.095534 2000 464.94805
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73000 10.317962 2000 364.31415
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74000 10.547287 2000 298.77524
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75000 10.764052 2000 245.73022
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76000 10.978769 2000 207.8035
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77000 11.199921 2000 179.1305
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78000 11.410296 2000 151.21032
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79000 11.624499 2000 124.49675
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80000 11.849562 2000 106.71504
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81000 12.077449 2000 93.299034
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82000 12.306904 2000 81.220408
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83000 12.539016 2000 67.383955
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84000 12.773108 2000 57.287165
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85000 13.009487 2000 49.255887
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86000 13.252544 2000 44.082536
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87000 13.502564 2000 40.193574
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88000 13.747198 2000 36.903867
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89000 13.993028 2000 33.55332
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90000 14.240036 2000 30.730912
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91000 14.472719 2000 28.650574
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92000 14.708542 2000 26.377609
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93000 14.948106 2000 24.433165
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94000 15.186653 2000 22.933076
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95000 15.428022 2000 22.31788
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96000 15.676323 2000 20.829124
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97000 15.916326 2000 19.401354
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98000 16.160197 2000 18.943699
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99000 16.404796 2000 17.690599
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100000 16.659731 2000 17.215943
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101000 16.904498 2000 15.948087
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102000 17.150993 2000 15.140324
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103000 17.39584 2000 14.885674
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104000 17.643707 2000 14.414752
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105000 17.889343 2000 14.270676
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106000 18.136159 2000 13.943799
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107000 18.383653 2000 13.840145
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108000 18.630952 2000 12.826341
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109000 18.878218 2000 12.209012
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110000 19.125558 2000 11.916194
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111000 19.3726 2000 11.970849
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112000 19.621494 2000 11.56909
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113000 19.869978 2000 11.390562
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114000 20.123402 2000 11.276545
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115000 20.370963 2000 11.171298
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116000 20.619975 2000 11.686225
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117000 20.869585 2000 11.379805
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118000 21.118875 2000 10.539511
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119000 21.36837 2000 10.064595
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120000 21.629511 2000 10.003722
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121000 21.877867 2000 9.6974586
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122000 22.127922 2000 9.7156209
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123000 22.378215 2000 9.615256
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124000 22.630463 2000 8.8979008
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125000 22.882154 2000 8.2220003
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126000 23.135763 2000 8.3153866
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127000 23.392389 2000 8.0945497
|
|
128000 23.645521 2000 7.8942467
|
|
129000 23.89965 2000 7.4794776
|
|
130000 24.153195 2000 7.3635341
|
|
131000 24.406239 2000 7.5757743
|
|
132000 24.66016 2000 7.7047492
|
|
133000 24.914093 2000 8.0142133
|
|
134000 25.173429 2000 8.1716714
|
|
135000 25.433318 2000 7.7803343
|
|
136000 25.692997 2000 6.3545482
|
|
137000 25.947787 2000 6.313769
|
|
138000 26.200427 2000 6.4948596
|
|
139000 26.452514 2000 6.6183259
|
|
140000 26.714963 2000 6.7922281
|
|
141000 26.968235 2000 7.0752448
|
|
142000 27.220962 2000 7.2328717
|
|
143000 27.474819 2000 7.626453
|
|
144000 27.728029 2000 7.4576787
|
|
145000 27.981958 2000 7.124435
|
|
146000 28.236591 2000 7.2581589
|
|
147000 28.489842 2000 7.0622049
|
|
148000 28.744432 2000 7.1672801
|
|
149000 28.998739 2000 7.3248363
|
|
150000 29.253511 2000 7.0092266
|
|
151000 29.50567 2000 6.8124438
|
|
152000 29.759836 2000 6.9808705
|
|
153000 30.015359 2000 7.1516731
|
|
154000 30.275488 2000 6.6245443
|
|
155000 30.533407 2000 5.5867165
|
|
156000 30.788683 2000 5.318949
|
|
157000 31.043126 2000 5.1195805
|
|
158000 31.297011 2000 5.2045485
|
|
159000 31.551327 2000 5.24992
|
|
160000 31.807728 2000 5.3270577
|
|
161000 32.061371 2000 4.995281
|
|
162000 32.315467 2000 5.0755874
|
|
163000 32.57628 2000 5.0788135
|
|
164000 32.83119 2000 4.5917317
|
|
165000 33.085634 2000 4.6255452
|
|
166000 33.344148 2000 4.2563299
|
|
167000 33.599342 2000 3.3808566
|
|
168000 33.853488 2000 3.218931
|
|
169000 34.121464 2000 3.0839289
|
|
170000 34.378727 2000 3.0358838
|
|
Loop time of 34.3788 on 4 procs for 150000 steps with 2000 atoms
|
|
|
|
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 6.5861 | 10.058 | 12.152 | 68.4 | 29.26
|
|
Neigh | 0.17612 | 0.25274 | 0.30005 | 9.2 | 0.74
|
|
Comm | 1.5024 | 2.6626 | 3.4174 | 44.9 | 7.74
|
|
Output | 0.006542 | 0.019532 | 0.046425 | 11.5 | 0.06
|
|
Modify | 11.945 | 14.674 | 16.29 | 42.7 | 42.68
|
|
Other | | 6.711 | | | 19.52
|
|
|
|
Nlocal: 500 ave 508 max 489 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
Nghost: 446.75 ave 708 max 191 min
|
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
Neighs: 4498 ave 5441 max 3786 min
|
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 17992
|
|
Ave neighs/atom = 8.996
|
|
Neighbor list builds = 403
|
|
Dangerous builds = 0
|
|
|
|
# remove "plug" - need to redefine cylinder region & union
|
|
|
|
region cylreg delete
|
|
region hopreg delete
|
|
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
|
|
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
|
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
|
|
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
|
|
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
|
|
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
|
|
|
|
region hopreg union 2 cylreg conereg
|
|
|
|
unfix hopper3
|
|
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
|
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
|
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
|
|
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
|
|
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
|
|
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
|
|
|
|
run 100000
|
|
Per MPI rank memory allocation (min/avg/max) = 13.68 | 15.35 | 16.59 Mbytes
|
|
Step CPU Atoms KinEng
|
|
170000 0 2000 3.0358838
|
|
171000 0.25455499 2000 3.7725185
|
|
172000 0.50768304 2000 4.727285
|
|
173000 0.76122355 2000 5.9840449
|
|
174000 1.0141416 2000 8.0335022
|
|
175000 1.2750733 2000 10.177259
|
|
176000 1.5277736 2000 13.655163
|
|
177000 1.7810826 2000 17.987975
|
|
178000 2.0348532 2000 23.266471
|
|
179000 2.2915859 2000 29.266364
|
|
180000 2.547174 2000 35.84089
|
|
181000 2.8009758 2000 43.130989
|
|
182000 3.0531759 2000 51.177142
|
|
183000 3.3130636 2000 60.031831
|
|
184000 3.5651338 2000 69.52374
|
|
185000 3.8185399 2000 79.941907
|
|
186000 4.070199 2000 91.195382
|
|
187000 4.3204038 2000 102.1696
|
|
188000 4.5699775 2000 112.73657
|
|
189000 4.8184452 2000 123.57252
|
|
190000 5.0653601 2000 135.59942
|
|
191000 5.3119307 2000 147.37757
|
|
192000 5.5574484 2000 159.12931
|
|
193000 5.8029084 2000 170.90271
|
|
194000 6.0463562 2000 185.71189
|
|
195000 6.2883332 2000 201.83733
|
|
196000 6.5281694 2000 218.30785
|
|
197000 6.7682493 2000 236.05694
|
|
198000 7.0084231 2000 255.23099
|
|
199000 7.2519951 2000 273.94566
|
|
200000 7.5010133 2000 293.91107
|
|
201000 7.7396591 2000 316.52142
|
|
202000 7.9784184 2000 340.91391
|
|
203000 8.224021 2000 364.81801
|
|
204000 8.4597676 2000 390.06478
|
|
205000 8.6934731 2000 415.90918
|
|
206000 8.9342225 2000 441.0995
|
|
207000 9.1714027 2000 467.40314
|
|
208000 9.4081488 2000 494.93631
|
|
209000 9.6457636 2000 524.70539
|
|
210000 9.8831718 2000 556.52058
|
|
211000 10.118018 2000 589.36821
|
|
212000 10.3541 2000 622.6887
|
|
213000 10.587226 2000 657.05888
|
|
214000 10.820744 2000 691.14292
|
|
215000 11.055785 2000 726.94959
|
|
216000 11.298702 2000 762.92802
|
|
217000 11.534793 2000 801.23648
|
|
218000 11.769849 2000 841.1559
|
|
219000 12.000917 2000 882.4342
|
|
220000 12.232812 2000 924.8466
|
|
221000 12.461166 2000 968.86229
|
|
222000 12.698451 2000 1013.1381
|
|
223000 12.930287 2000 1058.2988
|
|
224000 13.172862 2000 1105.2911
|
|
225000 13.405001 2000 1152.8617
|
|
226000 13.633187 1999 1197.6777
|
|
227000 13.857126 1998 1243.1211
|
|
228000 14.079622 1992 1262.1402
|
|
229000 14.303362 1987 1281.9162
|
|
230000 14.530392 1973 1264.0674
|
|
231000 14.756486 1964 1277.8347
|
|
232000 14.984495 1953 1266.7926
|
|
233000 15.213102 1940 1244.0038
|
|
234000 15.441666 1925 1206.4472
|
|
235000 15.667547 1914 1193.33
|
|
236000 15.895047 1901 1160.4096
|
|
237000 16.120833 1890 1141.6816
|
|
238000 16.346628 1883 1149.1584
|
|
239000 16.573303 1877 1141.7514
|
|
240000 16.801035 1871 1146.8662
|
|
241000 17.024775 1866 1152.561
|
|
242000 17.248651 1858 1148.2529
|
|
243000 17.47241 1847 1114.7239
|
|
244000 17.70222 1832 1070.9996
|
|
245000 17.926477 1824 1066.7549
|
|
246000 18.157588 1813 1027.1865
|
|
247000 18.378868 1804 1011.5024
|
|
248000 18.599988 1797 993.10451
|
|
249000 18.819007 1787 951.89778
|
|
250000 19.044634 1777 926.30475
|
|
251000 19.254408 1764 875.07091
|
|
252000 19.465788 1755 824.89358
|
|
253000 19.676327 1742 742.51957
|
|
254000 19.887648 1731 708.30958
|
|
255000 20.094912 1722 690.09761
|
|
256000 20.299963 1713 638.00218
|
|
257000 20.506153 1705 596.86839
|
|
258000 20.713994 1701 583.71937
|
|
259000 20.919755 1691 549.0049
|
|
260000 21.123122 1688 549.4278
|
|
261000 21.332215 1684 535.35719
|
|
262000 21.533673 1682 546.74031
|
|
263000 21.737042 1678 532.69324
|
|
264000 21.941306 1676 537.89254
|
|
265000 22.15135 1676 559.50898
|
|
266000 22.358371 1670 540.21452
|
|
267000 22.563236 1668 557.19857
|
|
268000 22.764648 1665 569.52869
|
|
269000 22.96391 1658 543.77057
|
|
270000 23.172415 1656 550.23716
|
|
Loop time of 23.1725 on 4 procs for 100000 steps with 1656 atoms
|
|
|
|
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 3.3849 | 7.3002 | 10.192 | 91.3 | 31.50
|
|
Neigh | 0.14271 | 0.16781 | 0.19054 | 4.5 | 0.72
|
|
Comm | 1.086 | 1.9721 | 2.6157 | 42.7 | 8.51
|
|
Output | 0.0018437 | 0.013918 | 0.041359 | 13.5 | 0.06
|
|
Modify | 8.6598 | 9.3198 | 9.8874 | 16.6 | 40.22
|
|
Other | | 4.399 | | | 18.98
|
|
|
|
Nlocal: 414 ave 454 max 385 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Nghost: 395.25 ave 645 max 157 min
|
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
Neighs: 3498.5 ave 4524 max 2034 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
|
|
Total # of neighbors = 13994
|
|
Ave neighs/atom = 8.45048
|
|
Neighbor list builds = 240
|
|
Dangerous builds = 0
|
|
Total wall time: 0:01:02
|