forked from lijiext/lammps
634 lines
34 KiB
Plaintext
634 lines
34 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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atom_style charge
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dielectric 1.
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boundary s s f
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# read in CNT
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read_data min_CNT_dos.init
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Reading data file ...
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orthogonal box = (-3.72623 -3.66963 0) to (3.60284 3.66963 100)
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1 by 1 by 4 MPI processor grid
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846 atoms
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846 velocities
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set group all charge 0
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Setting atom values ...
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846 settings made for charge
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lattice diamond 3.6
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Lattice spacing in x,y,z = 3.6 3.6 3.6
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pair_style airebo 3.0
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pair_coeff * * ./CH.airebo C
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mass * 12.01
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compute q all property/atom q
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compute Q all reduce sum c_q
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# PARAMETERS-----------------------------
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# [eV/A * A^2] --> [N m]
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variable eV2J equal 1.60217646e-19
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variable A2m equal 1.e-10
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variable Lx equal xhi-xlo
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variable L equal zhi-zlo
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variable zTip equal zhi-3.5
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variable zFree equal zhi
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variable R equal 12.1/2
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variable xhiFE equal 5.0*$R
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variable xhiFE equal 5.0*6.0499999999999998224
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variable xloFE equal -${xhiFE}
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variable xloFE equal -30.25
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variable yhiFE equal $R
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variable yhiFE equal 6.0499999999999998224
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variable yloFE equal -${yhiFE}
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variable yloFE equal -6.0499999999999998224
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variable zloFE equal zlo+10 # create fixed ghosts
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variable zhiFE equal zhi+(zhi-${zloFE})/12*2
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variable zhiFE equal zhi+(zhi-10)/12*2
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variable Lfree equal zhi-${zloFE}
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variable Lfree equal zhi-10
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variable nx equal 10 # 5
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variable nz equal 14 # 12
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print "Length $L [${zloFE}, ${zhiFE}] ${zTip}"
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Length 100 [10, 115] 96.5
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variable Vb equal 0.1
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variable Vg equal 0.15
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variable V0 equal 1. # 2.
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print "bias voltage ${Vb}, gate voltage ${Vg}"
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bias voltage 0.10000000000000000555, gate voltage 0.14999999999999999445
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variable ng equal 3
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variable n equal 100000
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variable s equal 250
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# END -----------------------------------
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region TIP block INF INF INF INF ${zTip} INF units box
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region TIP block INF INF INF INF 96.5 INF units box
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group TIP region TIP
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9 atoms in group TIP
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region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -6.0499999999999998224 ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 ${zhiFE} units box
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region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 115 units box
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group internal region feRegion
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756 atoms in group internal
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group FIXED subtract all internal
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90 atoms in group FIXED
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fix FIX FIXED setforce 0 0 0
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thermo 10
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set group all image 0 0 0
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Setting atom values ...
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846 settings made for image
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compute CM TIP com
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thermo_style custom step c_Q etotal c_CM[1] c_CM[3]
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#minimize 0 0 1000 1000
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#write_restart min_CNT_dos.rst
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run 0
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Setting up run ...
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Memory usage per processor = 2.45103 Mbytes
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Step Q TotEng CM[1] CM[3]
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0 0 -6155.851 -3752.4867 -51103.063
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Loop time of 7.03335e-06 on 4 procs for 0 steps with 846 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 7.03335e-06 (100)
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Nlocal: 211.5 ave 216 max 198 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 159.75 ave 216 max 108 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 37714.5 ave 40824 max 32904 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 150858
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Ave neighs/atom = 178.319
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Neighbor list builds = 0
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Dangerous builds = 0
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#EXIT
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variable L equal c_CM[1]
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variable Lx equal $L
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variable Lx equal -3752.4866657778384251
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variable dx equal c_CM[1]-${Lx}
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variable dx equal c_CM[1]--3752.4866657778384251
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variable L equal c_CM[3]
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variable Lz equal $L
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variable Lz equal -51103.063299276320322
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variable dz equal c_CM[3]-${Lz}
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variable dz equal c_CM[3]--51103.063299276320322
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print "initial ${Lx} ${Lz} "
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initial -3752.4866657778384251 -51103.063299276320322
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variable nAll equal count(all)
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variable nGhost equal count(all)-count(internal)
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print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
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>>> number of stationary ghosts: 90 of 846
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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timestep 0
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thermo 100
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# coupling ............................................................
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fix AtC internal atc electrostatic CNT_electrostatic2.mat
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ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic2.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 6
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic2.mat
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ATC: creating electrostatic extrinsic model
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic2.mat
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic2.mat
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fix_modify AtC omit atomic_charge
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#fix_modify AtC internal_quadrature off ## NOTE active -> error
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# note weights don't affect phi or f i.e. they divide out
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fix_modify AtC atom_weight constant internal 1.0
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fix_modify AtC extrinsic short_range off
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fix_modify AtC source_integration atom
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fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC control momentum none # flux
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fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
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fix_modify AtC mesh create 10 1 ${nz} feRegion f p f
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fix_modify AtC mesh create 10 1 14 feRegion f p f
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ATC: created uniform mesh with 330 nodes, 165 unique nodes, and 140 elements
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# node sets ............................................................
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variable t equal 1.1*$R
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variable t equal 1.1*6.0499999999999998224
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fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 $t -$t $t ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zFree} units box
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fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 100 units box
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ATC: created nodeset tube with 39 nodes
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fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 $t -$t $t ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zloFE} units box
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fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 10 units box
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ATC: created nodeset lefttube with 3 nodes
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fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 ${zhiFE} units box
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fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 115 units box
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ATC: created nodeset rbc with 11 nodes
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fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 ${zloFE} units box
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fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 10 units box
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ATC: created nodeset lbc with 11 nodes
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fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box
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fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} INF INF INF INF units box
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fix_modify AtC mesh create_nodeset top 30.25 30.25 INF INF INF INF units box
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ATC: created nodeset top with 15 nodes
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fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box
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fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} INF INF INF INF units box
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fix_modify AtC mesh create_nodeset bot -30.25 -30.25 INF INF INF INF units box
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ATC: created nodeset bot with 15 nodes
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# boundary conditions ..................................................
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fix_modify AtC fix displacement x lbc 0.
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fix_modify AtC fix displacement y lbc 0.
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fix_modify AtC fix displacement z lbc 0.
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fix_modify AtC fix velocity x lbc 0.
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fix_modify AtC fix velocity y lbc 0.
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fix_modify AtC fix velocity z lbc 0.
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# minimize .............................................................
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compute FSUM all reduce sum fx fy fz
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compute RSUM internal reduce sum fx fy fz
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thermo $s
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thermo 250
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fix_modify AtC output electrostatic_bending_dosFE 100000000 full_text binary
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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fix_modify AtC output index step
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# store original (reference) coordinates
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fix X all store/state 0 x y z
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# NOTE not recognized as vector by paraview - due to dump2ensight
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variable uX atom x-f_X[1]
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variable uY atom y-f_X[2]
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variable uZ atom z-f_X[3]
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#variable uX atom x-f_AtC[1]
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#variable uY atom y-f_AtC[2]
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#variable uZ atom z-f_AtC[3]
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variable rho atom mass*f_AtC[4]
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dump CONFIG all custom 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho
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reset_timestep 0
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log electrostatic_bending_dos.log
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thermo 10 # 1 # 10
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min_modify line quadratic
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variable a equal 0
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variable i loop ${ng}
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variable i loop 3
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thermo_style custom step c_Q pe v_dx v_dz f_FIX[1] f_FIX[3]
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label loop_i
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variable b equal ($i-1)*${Vg}/${ng}/${Lz}
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variable b equal (1-1)*${Vg}/${ng}/${Lz}
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variable b equal (1-1)*0.14999999999999999445/${ng}/${Lz}
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variable b equal (1-1)*0.14999999999999999445/3/${Lz}
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variable b equal (1-1)*0.14999999999999999445/3/-51103.063299276320322
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fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
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fix_modify AtC fix electric_potential all linear 0 0 0 -0 0 $a ${V0}
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fix_modify AtC fix electric_potential all linear 0 0 0 -0 0 0 ${V0}
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fix_modify AtC fix electric_potential all linear 0 0 0 -0 0 0 1
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ATC: created function : 1 + -0(x-0)+0(y-0)+0(z-0)
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min_style cg
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min_modify line quadratic
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minimize 0 0 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero
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ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
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ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero
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ATC: WARNING: material: [cnt] cannot find electron_flux
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ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
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Memory usage per processor = 51.8077 Mbytes
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Step Q PotEng dx dz FIX[1] FIX[3]
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0 0 -6155.851 0 0 2.2200304e-11 0.010686876
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10 0 -6155.851 2.7284841e-12 -0.00060946523 5.7770455e-11 0.0091922227
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20 0 -6155.851 4.0927262e-12 -0.0011905579 -4.4327736e-13 0.0001153156
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30 0 -6155.851 4.5474735e-12 -0.0011946243 2.1081175e-11 1.3099811e-05
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40 0 -6155.851 4.5474735e-12 -0.0011946457 2.2032078e-11 6.8020645e-06
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50 0 -6155.851 5.4569682e-12 -0.0011947265 2.2896851e-11 6.476084e-06
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60 0 -6155.851 7.730705e-12 -0.0011953427 2.2953812e-11 3.5758304e-06
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70 0 -6155.851 8.1854523e-12 -0.0011954794 1.9801188e-11 8.3950483e-07
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80 0 -6155.851 8.1854523e-12 -0.0011954783 1.8441963e-11 2.9804539e-07
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90 0 -6155.851 7.2759576e-12 -0.0011954747 2.1744013e-11 -3.8789192e-08
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100 0 -6155.851 7.730705e-12 -0.0011954732 1.9237549e-11 -2.8935894e-09
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110 0 -6155.851 7.2759576e-12 -0.0011954716 1.9095805e-11 1.6112378e-09
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120 0 -6155.851 8.1854523e-12 -0.0011954714 1.9817977e-11 4.6976383e-09
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130 0 -6155.851 7.730705e-12 -0.0011954714 1.7488642e-11 3.2517748e-09
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140 0 -6155.851 1.0004442e-11 -0.0011954717 1.5207016e-11 2.7887026e-11
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150 0 -6155.851 1.0459189e-11 -0.0011954718 1.7530141e-11 6.6725403e-11
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160 0 -6155.851 1.0913936e-11 -0.0011954718 1.7545739e-11 8.9193097e-12
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170 0 -6155.851 1.0913936e-11 -0.0011954718 1.7562698e-11 8.2844842e-12
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180 0 -6155.851 1.0913936e-11 -0.0011954718 1.7454236e-11 8.3764107e-12
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190 0 -6155.851 1.0913936e-11 -0.0011954718 1.7391744e-11 8.3804075e-12
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200 0 -6155.851 1.0913936e-11 -0.0011954718 1.7363343e-11 8.2092111e-12
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210 0 -6155.851 1.0913936e-11 -0.0011954718 1.7510129e-11 8.3804075e-12
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220 0 -6155.851 1.0913936e-11 -0.0011954718 1.7388087e-11 8.3107965e-12
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230 0 -6155.851 1.0913936e-11 -0.0011954718 1.7328517e-11 8.3658636e-12
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240 0 -6155.851 1.0913936e-11 -0.0011954718 1.7553941e-11 8.2239771e-12
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250 0 -6155.851 1.0913936e-11 -0.0011954718 1.7431705e-11 7.9389828e-12
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260 0 -6155.851 1.0913936e-11 -0.0011954718 1.7440851e-11 8.2803764e-12
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270 0 -6155.851 1.0913936e-11 -0.0011954718 1.7502551e-11 8.4340313e-12
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280 0 -6155.851 1.0913936e-11 -0.0011954718 1.7509039e-11 8.2114315e-12
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290 0 -6155.851 1.0913936e-11 -0.0011954718 1.7563475e-11 8.2074347e-12
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300 0 -6155.851 1.0913936e-11 -0.0011954718 1.7385805e-11 8.4339202e-12
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310 0 -6155.851 1.0913936e-11 -0.0011954718 1.7432996e-11 8.3754115e-12
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320 0 -6155.851 1.0913936e-11 -0.0011954718 1.7523174e-11 8.472778e-12
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330 0 -6155.851 1.0913936e-11 -0.0011954718 1.7343221e-11 8.1784579e-12
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340 0 -6155.851 1.0913936e-11 -0.0011954718 1.7426002e-11 8.1481488e-12
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350 0 -6155.851 1.0913936e-11 -0.0011954718 1.74698e-11 8.3067997e-12
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360 0 -6155.851 1.0913936e-11 -0.0011954718 1.738067e-11 8.5164098e-12
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370 0 -6155.851 1.0913936e-11 -0.0011954718 1.753599e-11 8.3784091e-12
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380 0 -6155.851 1.0913936e-11 -0.0011954718 1.7339446e-11 8.3465457e-12
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390 0 -6155.851 1.0913936e-11 -0.0011954718 1.7437576e-11 8.5182972e-12
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400 0 -6155.851 1.0913936e-11 -0.0011954718 1.7300047e-11 8.1350482e-12
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410 0 -6155.851 1.0913936e-11 -0.0011954718 1.7222838e-11 8.2779339e-12
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420 0 -6155.851 1.0913936e-11 -0.0011954718 1.7421602e-11 8.0918605e-12
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430 0 -6155.851 1.0913936e-11 -0.0011954718 1.7416773e-11 8.3816287e-12
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440 0 -6155.851 1.0913936e-11 -0.0011954718 1.7347863e-11 8.4523499e-12
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450 0 -6155.851 1.0913936e-11 -0.0011954718 1.7408828e-11 8.1795681e-12
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460 0 -6155.851 1.0913936e-11 -0.0011954718 1.7534991e-11 8.308576e-12
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470 0 -6155.851 1.0913936e-11 -0.0011954718 1.7459565e-11 8.2645002e-12
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480 0 -6155.851 1.0913936e-11 -0.0011954718 1.7273457e-11 8.5179641e-12
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490 0 -6155.851 1.0913936e-11 -0.0011954718 1.7452029e-11 8.4042773e-12
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500 0 -6155.851 1.0913936e-11 -0.0011954718 1.7463576e-11 8.1070706e-12
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Loop time of 42.621 on 4 procs for 500 steps with 846 atoms
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Minimization stats:
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Stopping criterion = max force evaluations
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Energy initial, next-to-last, final =
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-6155.85097822 -6155.8510078 -6155.8510078
|
|
Force two-norm initial, final = 0.00144775 6.46495e-12
|
|
Force max component initial, final = 0.000150789 6.70891e-13
|
|
Final line search alpha, max atom move = 1 6.70891e-13
|
|
Iterations, force evaluations = 500 1000
|
|
|
|
Pair time (%) = 7.36905 (17.2897)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.579092 (1.3587)
|
|
Outpt time (%) = 0.00601137 (0.0141042)
|
|
Other time (%) = 34.6668 (81.3375)
|
|
|
|
Nlocal: 211.5 ave 216 max 198 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Nghost: 195.75 ave 261 max 126 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 48199.5 ave 53136 max 41085 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 192798
|
|
Ave neighs/atom = 227.894
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
#min_style sd
|
|
#min_modify line backtrack
|
|
#minimize 0 0 1000 1000
|
|
fix_modify AtC output now
|
|
|
|
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
|
|
variable Q equal c_Q
|
|
variable ux equal ${dx}
|
|
variable ux equal 1.0913936421275138855e-11
|
|
variable uz equal ${dz}
|
|
variable uz equal -0.0011954718283959664404
|
|
variable Fx equal f_FIX[1]
|
|
variable Fz equal f_FIX[3]
|
|
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7463575724407931489e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7463575724407931489e-11*90*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7463575724407931489e-11*90*90*${Lfree}/3./${ux}
|
|
variable EI equal 1.7463575724407931489e-11*90*90*90/3./${ux}
|
|
variable EI equal 1.7463575724407931489e-11*90*90*90/3./1.0913936421275138855e-11
|
|
variable EI equal ${EI}*${eV2J}*${A2m}
|
|
variable EI equal 388828.44257354736328*${eV2J}*${A2m}
|
|
variable EI equal 388828.44257354736328*1.6021764600000000642e-19*${A2m}
|
|
variable EI equal 388828.44257354736328*1.6021764600000000642e-19*1.0000000000000000364e-10
|
|
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
|
|
>> V -0 0 F 1.7463575724407931489e-11 8.1070705704178180895e-12 u 1.0913936421275138855e-11 -0.0011954718283959664404 Q 0 EI 6.2297177766979946381e-24
|
|
|
|
next i
|
|
jump SELF loop_i
|
|
variable b equal ($i-1)*${Vg}/${ng}/${Lz}
|
|
variable b equal (2-1)*${Vg}/${ng}/${Lz}
|
|
variable b equal (2-1)*0.14999999999999999445/${ng}/${Lz}
|
|
variable b equal (2-1)*0.14999999999999999445/3/${Lz}
|
|
variable b equal (2-1)*0.14999999999999999445/3/-51103.063299276320322
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 $a ${V0}
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 ${V0}
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 1
|
|
ATC: created function : 1 + -9.78415e-07(x-0)+0(y-0)+0(z-0)
|
|
min_style cg
|
|
min_modify line quadratic
|
|
minimize 0 0 1000 1000
|
|
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
|
Setting up minimization ...
|
|
ATC: WARNING: material: [cnt] cannot find electron_flux
|
|
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
|
|
Memory usage per processor = 51.8077 Mbytes
|
|
Step Q PotEng dx dz FIX[1] FIX[3]
|
|
500 0 -6155.851 0.0003179655 -0.0011954718 1.7463576e-11 8.1070706e-12
|
|
510 0 -6155.851 0.0003179655 -0.0011954718 1.7251516e-11 8.5466079e-12
|
|
520 0 -6155.851 0.0003179655 -0.0011954718 1.7276357e-11 8.2207574e-12
|
|
530 0 -6155.851 0.0003179655 -0.0011954718 1.75636e-11 8.4386942e-12
|
|
540 0 -6155.851 0.0003179655 -0.0011954718 1.7522834e-11 8.5189633e-12
|
|
550 0 -6155.851 0.0003179655 -0.0011954718 1.7338121e-11 8.1677998e-12
|
|
560 0 -6155.851 0.0003179655 -0.0011954718 1.7448248e-11 8.4081631e-12
|
|
570 0 -6155.851 0.0003179655 -0.0011954718 1.7392986e-11 8.5064178e-12
|
|
580 0 -6155.851 0.0003179655 -0.0011954718 1.7444438e-11 8.5607077e-12
|
|
590 0 -6155.851 0.0003179655 -0.0011954718 1.7296425e-11 8.4051655e-12
|
|
600 0 -6155.851 0.0003179655 -0.0011954718 1.7447616e-11 8.3621998e-12
|
|
610 0 -6155.851 0.0003179655 -0.0011954718 1.7417904e-11 8.3870688e-12
|
|
620 0 -6155.851 0.0003179655 -0.0011954718 1.7328212e-11 8.6393115e-12
|
|
630 0 -6155.851 0.0003179655 -0.0011954718 1.7411971e-11 8.4993124e-12
|
|
640 0 -6155.851 0.0003179655 -0.0011954718 1.7426383e-11 8.6461949e-12
|
|
650 0 -6155.851 0.0003179655 -0.0011954718 1.7399009e-11 8.3740792e-12
|
|
660 0 -6155.851 0.0003179655 -0.0011954718 1.737387e-11 8.4294793e-12
|
|
670 0 -6155.851 0.0003179655 -0.0011954718 1.7378914e-11 8.7023722e-12
|
|
680 0 -6155.851 0.0003179655 -0.0011954718 1.734771e-11 8.80096e-12
|
|
690 0 -6155.851 0.0003179655 -0.0011954718 1.7320447e-11 8.8147267e-12
|
|
700 0 -6155.851 0.0003179655 -0.0011954718 1.7359548e-11 8.7029273e-12
|
|
710 0 -6155.851 0.0003179655 -0.0011954718 1.7191474e-11 8.8338226e-12
|
|
720 0 -6155.851 0.0003179655 -0.0011954718 1.7362872e-11 8.7141405e-12
|
|
730 0 -6155.851 0.0003179655 -0.0011954718 1.7459898e-11 8.5019769e-12
|
|
740 0 -6155.851 0.0003179655 -0.0011954718 1.724575e-11 8.7195806e-12
|
|
750 0 -6155.851 0.0003179655 -0.0011954718 1.7368686e-11 8.9750429e-12
|
|
760 0 -6155.851 0.0003179655 -0.0011954718 1.7282762e-11 8.5165208e-12
|
|
770 0 -6155.851 0.0003179655 -0.0011954718 1.7351915e-11 8.6922691e-12
|
|
780 0 -6155.851 0.0003179655 -0.0011954718 1.7261335e-11 8.8746788e-12
|
|
790 0 -6155.851 0.0003179655 -0.0011954718 1.7332431e-11 8.4021679e-12
|
|
800 0 -6155.851 0.0003179655 -0.0011954718 1.7336011e-11 8.6323171e-12
|
|
810 0 -6155.851 0.0003179655 -0.0011954718 1.7329544e-11 8.656631e-12
|
|
820 0 -6155.851 0.0003179655 -0.0011954718 1.7118616e-11 8.7636565e-12
|
|
830 0 -6155.851 0.0003179655 -0.0011954718 1.7304474e-11 8.7291285e-12
|
|
840 0 -6155.851 0.0003179655 -0.0011954718 1.7398697e-11 8.7205798e-12
|
|
850 0 -6155.851 0.0003179655 -0.0011954718 1.7366813e-11 8.8165031e-12
|
|
860 0 -6155.851 0.0003179655 -0.0011954718 1.7268856e-11 8.8138385e-12
|
|
870 0 -6155.851 0.0003179655 -0.0011954718 1.7315867e-11 9.0394359e-12
|
|
880 0 -6155.851 0.0003179655 -0.0011954718 1.7205706e-11 8.9996899e-12
|
|
890 0 -6155.851 0.0003179655 -0.0011954718 1.7218945e-11 9.0571994e-12
|
|
900 0 -6155.851 0.0003179655 -0.0011954718 1.7313557e-11 8.9475094e-12
|
|
910 0 -6155.851 0.0003179655 -0.0011954718 1.7205095e-11 8.8882235e-12
|
|
920 0 -6155.851 0.0003179655 -0.0011954718 1.7258906e-11 8.6174401e-12
|
|
930 0 -6155.851 0.0003179655 -0.0011954718 1.7300519e-11 9.1007202e-12
|
|
940 0 -6155.851 0.0003179655 -0.0011954718 1.7295516e-11 8.8616892e-12
|
|
950 0 -6155.851 0.0003179655 -0.0011954718 1.7298798e-11 8.9259711e-12
|
|
960 0 -6155.851 0.0003179655 -0.0011954718 1.7154941e-11 8.7637675e-12
|
|
970 0 -6155.851 0.0003179655 -0.0011954718 1.7201674e-11 9.0283336e-12
|
|
980 0 -6155.851 0.0003179655 -0.0011954718 1.7269717e-11 8.5640384e-12
|
|
990 0 -6155.851 0.0003179655 -0.0011954718 1.7215684e-11 8.985479e-12
|
|
1000 0 -6155.851 0.0003179655 -0.0011954718 1.7359402e-11 9.1016084e-12
|
|
Loop time of 42.3431 on 4 procs for 500 steps with 846 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max force evaluations
|
|
Energy initial, next-to-last, final =
|
|
-6155.8510078 -6155.8510078 -6155.8510078
|
|
Force two-norm initial, final = 6.46495e-12 6.71492e-12
|
|
Force max component initial, final = 6.70891e-13 6.69757e-13
|
|
Final line search alpha, max atom move = 1 6.69757e-13
|
|
Iterations, force evaluations = 500 1000
|
|
|
|
Pair time (%) = 7.36889 (17.4028)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.586025 (1.38399)
|
|
Outpt time (%) = 0.00627393 (0.0148169)
|
|
Other time (%) = 34.3819 (81.1984)
|
|
|
|
Nlocal: 211.5 ave 216 max 198 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Nghost: 195.75 ave 261 max 126 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 48199.5 ave 53136 max 41085 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 192798
|
|
Ave neighs/atom = 227.894
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
#min_style sd
|
|
#min_modify line backtrack
|
|
#minimize 0 0 1000 1000
|
|
fix_modify AtC output now
|
|
|
|
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
|
|
variable Q equal c_Q
|
|
variable ux equal ${dx}
|
|
variable ux equal 0.0003179654981977364514
|
|
variable uz equal ${dz}
|
|
variable uz equal -0.0011954718283959664404
|
|
variable Fx equal f_FIX[1]
|
|
variable Fz equal f_FIX[3]
|
|
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7359402110228572269e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7359402110228572269e-11*90*${Lfree}*${Lfree}/3./${ux}
|
|
variable EI equal 1.7359402110228572269e-11*90*90*${Lfree}/3./${ux}
|
|
variable EI equal 1.7359402110228572269e-11*90*90*90/3./${ux}
|
|
variable EI equal 1.7359402110228572269e-11*90*90*90/3./0.0003179654981977364514
|
|
variable EI equal ${EI}*${eV2J}*${A2m}
|
|
variable EI equal 0.013266642880109728517*${eV2J}*${A2m}
|
|
variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*${A2m}
|
|
variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*1.0000000000000000364e-10
|
|
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
|
|
>> V -9.7841492802855238901e-07 0 F 1.7359402110228572269e-11 9.1016083558770333184e-12 u 0.0003179654981977364514 -0.0011954718283959664404 Q 0 EI 2.125550292573840973e-31
|
|
|
|
next i
|
|
jump SELF loop_i
|
|
variable b equal ($i-1)*${Vg}/${ng}/${Lz}
|
|
variable b equal (3-1)*${Vg}/${ng}/${Lz}
|
|
variable b equal (3-1)*0.14999999999999999445/${ng}/${Lz}
|
|
variable b equal (3-1)*0.14999999999999999445/3/${Lz}
|
|
variable b equal (3-1)*0.14999999999999999445/3/-51103.063299276320322
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 $a ${V0}
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 ${V0}
|
|
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 1
|
|
ATC: created function : 1 + -1.95683e-06(x-0)+0(y-0)+0(z-0)
|
|
min_style cg
|
|
min_modify line quadratic
|
|
minimize 0 0 1000 1000
|
|
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
|
Setting up minimization ...
|
|
ATC: WARNING: material: [cnt] cannot find electron_flux
|
|
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
|
|
Memory usage per processor = 51.8077 Mbytes
|
|
Step Q PotEng dx dz FIX[1] FIX[3]
|
|
1000 0 -6155.851 0.00031796548 -0.0011954718 1.7359402e-11 9.1016084e-12
|
|
1010 0 -6155.851 0.00031796548 -0.0011954718 1.72647e-11 8.9737107e-12
|
|
1020 0 -6155.851 0.00031796548 -0.0011954718 1.7298243e-11 9.3161034e-12
|
|
1030 0 -6155.851 0.00031796548 -0.0011954718 1.7292941e-11 8.7504448e-12
|
|
1040 0 -6155.851 0.00031796548 -0.0011954718 1.7324222e-11 8.9780405e-12
|
|
1050 0 -6155.851 0.00031796548 -0.0011954718 1.7239831e-11 8.8595797e-12
|
|
1060 0 -6155.851 0.00031796548 -0.0011954718 1.7318608e-11 8.6920471e-12
|
|
1070 0 -6155.851 0.00031796548 -0.0011954718 1.7192938e-11 8.8485885e-12
|
|
1080 0 -6155.851 0.00031796548 -0.0011954718 1.7274428e-11 8.8733465e-12
|
|
1090 0 -6155.851 0.00031796548 -0.0011954718 1.7129246e-11 9.0292218e-12
|
|
1100 0 -6155.851 0.00031796548 -0.0011954718 1.7195401e-11 9.1879837e-12
|
|
1110 0 -6155.851 0.00031796548 -0.0011954718 1.7221478e-11 8.9610541e-12
|
|
1120 0 -6155.851 0.00031796548 -0.0011954718 1.7302357e-11 9.2608143e-12
|
|
1130 0 -6155.851 0.00031796548 -0.0011954718 1.7290416e-11 9.0714103e-12
|
|
1140 0 -6155.851 0.00031796548 -0.0011954718 1.7198343e-11 9.21907e-12
|
|
1150 0 -6155.851 0.00031796548 -0.0011954718 1.7163059e-11 9.2147401e-12
|
|
1160 0 -6155.851 0.00031796548 -0.0011954718 1.7186443e-11 9.0759622e-12
|
|
1170 0 -6155.851 0.00031796548 -0.0011954718 1.7350291e-11 9.0307761e-12
|
|
1180 0 -6155.851 0.00031796548 -0.0011954718 1.7178033e-11 8.9124264e-12
|
|
1190 0 -6155.851 0.00031796548 -0.0011954718 1.7142825e-11 9.4578789e-12
|
|
1200 0 -6155.851 0.00031796548 -0.0011954718 1.7238853e-11 8.9984686e-12
|
|
1210 0 -6155.851 0.00031796548 -0.0011954718 1.7307909e-11 8.8733465e-12
|
|
1220 0 -6155.851 0.00031796548 -0.0011954718 1.7251884e-11 9.2414965e-12
|
|
1230 0 -6155.851 0.00031796548 -0.0011954718 1.7304682e-11 9.1451291e-12
|
|
1240 0 -6155.851 0.00031796548 -0.0011954718 1.7177992e-11 9.1870955e-12
|
|
1250 0 -6155.851 0.00031796548 -0.0011954718 1.7087293e-11 9.1605612e-12
|
|
1260 0 -6155.851 0.00031796548 -0.0011954718 1.7135144e-11 9.0688568e-12
|
|
1270 0 -6155.851 0.00031796548 -0.0011954718 1.7224919e-11 9.0758512e-12
|
|
1280 0 -6155.851 0.00031796548 -0.0011954718 1.7203346e-11 9.1016084e-12
|
|
1290 0 -6155.851 0.00031796548 -0.0011954718 1.7203673e-11 9.2676977e-12
|
|
1300 0 -6155.851 0.00031796548 -0.0011954718 1.7155246e-11 9.1611163e-12
|
|
1310 0 -6155.851 0.00031796548 -0.0011954718 1.7048158e-11 9.2623686e-12
|
|
1320 0 -6155.851 0.00031796548 -0.0011954718 1.7049185e-11 9.2745811e-12
|
|
1330 0 -6155.851 0.00031796548 -0.0011954718 1.7226918e-11 9.383605e-12
|
|
1340 0 -6155.851 0.00031796548 -0.0011954718 1.7146114e-11 9.0593089e-12
|
|
1350 0 -6155.851 0.00031796548 -0.0011954718 1.7130807e-11 9.2582608e-12
|
|
1360 0 -6155.851 0.00031796548 -0.0011954718 1.7170206e-11 9.4171337e-12
|
|
1370 0 -6155.851 0.00031796548 -0.0011954718 1.7139155e-11 9.0635277e-12
|
|
1380 0 -6155.851 0.00031796548 -0.0011954718 1.7048789e-11 9.1849861e-12
|
|
1390 0 -6155.851 0.00031796548 -0.0011954718 1.7176548e-11 9.2297281e-12
|
|
1400 0 -6155.851 0.00031796548 -0.0011954718 1.7135373e-11 9.2431618e-12
|
|
1410 0 -6155.851 0.00031796548 -0.0011954718 1.7186665e-11 9.3181018e-12
|
|
1420 0 -6155.851 0.00031796548 -0.0011954718 1.7178928e-11 9.4295682e-12
|
|
1430 0 -6155.851 0.00031796548 -0.0011954718 1.7148834e-11 9.4859676e-12
|
|
1440 0 -6155.851 0.00031796548 -0.0011954718 1.715662e-11 9.3871577e-12
|
|
1450 0 -6155.851 0.00031796548 -0.0011954718 1.7190711e-11 9.3713926e-12
|
|
1460 0 -6155.851 0.00031796548 -0.0011954718 1.7210958e-11 9.5933261e-12
|
|
1470 0 -6155.851 0.00031796548 -0.0011954718 1.7199183e-11 9.4561026e-12
|
|
1480 0 -6155.851 0.00031796548 -0.0011954718 1.7054681e-11 9.3104413e-12
|
|
1490 0 -6155.851 0.00031796548 -0.0011954718 1.722188e-11 9.3294261e-12
|
|
1500 0 -6155.851 0.00031796548 -0.0011954718 1.7142694e-11 9.3715036e-12
|
|
Loop time of 42.3047 on 4 procs for 500 steps with 846 atoms
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Minimization stats:
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Stopping criterion = max force evaluations
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Energy initial, next-to-last, final =
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-6155.8510078 -6155.8510078 -6155.8510078
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Force two-norm initial, final = 6.71492e-12 6.81183e-12
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Force max component initial, final = 6.69757e-13 8.93204e-13
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Final line search alpha, max atom move = 1 8.93204e-13
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Iterations, force evaluations = 500 1000
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Pair time (%) = 7.34088 (17.3524)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.570727 (1.34908)
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Outpt time (%) = 0.00494117 (0.0116799)
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Other time (%) = 34.3882 (81.2869)
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Nlocal: 211.5 ave 216 max 198 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 195.75 ave 261 max 126 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 48199.5 ave 53136 max 41085 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 192798
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Ave neighs/atom = 227.894
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Neighbor list builds = 0
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Dangerous builds = 0
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#min_style sd
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#min_modify line backtrack
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#minimize 0 0 1000 1000
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fix_modify AtC output now
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# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
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variable Q equal c_Q
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variable ux equal ${dx}
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variable ux equal 0.0003179654813720844686
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variable uz equal ${dz}
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variable uz equal -0.0011954718283959664404
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variable Fx equal f_FIX[1]
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variable Fz equal f_FIX[3]
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variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
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variable EI equal 1.714269351471564562e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
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variable EI equal 1.714269351471564562e-11*90*${Lfree}*${Lfree}/3./${ux}
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variable EI equal 1.714269351471564562e-11*90*90*${Lfree}/3./${ux}
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variable EI equal 1.714269351471564562e-11*90*90*90/3./${ux}
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variable EI equal 1.714269351471564562e-11*90*90*90/3./0.0003179654813720844686
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variable EI equal ${EI}*${eV2J}*${A2m}
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variable EI equal 0.013101027526950992722*${eV2J}*${A2m}
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variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*${A2m}
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variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*1.0000000000000000364e-10
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print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
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>> V -1.956829856057104778e-06 0 F 1.714269351471564562e-11 9.3715035731634088734e-12 u 0.0003179654813720844686 -0.0011954718283959664404 Q 0 EI 2.0990157905492896479e-31
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next i
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jump SELF loop_i
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