Homec4science
Diffusion lammps (master) Browse

lammps/examples/USER/atc/elastic/cnt_fixed_charge.screen
1ca6fb0f8160master

Last Change
Raw File

cnt_fixed_charge.screen
View Options

LAMMPS (24 Aug 2013)
units metal
atom_style charge
dielectric 1.
variable type string "_charge"
boundary s s f
# read in CNT
read_data cnt_9_0_100${type}.init
read_data cnt_9_0_100_charge.init
Reading data file ...
orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100)
1 by 1 by 4 MPI processor grid
846 atoms
lattice diamond 3.6 # NOTE ???
Lattice spacing in x,y,z = 3.6 3.6 3.6
pair_style airebo 3.0
pair_coeff * * ./CH.airebo C
mass * 12.01
# PARAMETERS-----------------------------
variable dt equal 0.0005
variable L equal zhi-zlo
variable zhi equal zhi
variable zTip equal ${zhi}-2.0
variable zTip equal 100-2.0
variable zFree equal zhi
variable R equal 12.1/2
variable xhiFE equal 5.0*$R
variable xhiFE equal 5.0*6.0499999999999998224
variable xloFE equal -${xhiFE}
variable xloFE equal -30.25
variable yhiFE equal $R
variable yhiFE equal 6.0499999999999998224
variable yloFE equal -${yhiFE}
variable yloFE equal -6.0499999999999998224
variable zloFE equal zlo+10 # create fixed ghosts
variable zhiFE equal zhi+(zhi-${zloFE})/12*2
variable zhiFE equal zhi+(zhi-10)/12*2
variable Lfree equal zhi-${zloFE}
variable Lfree equal zhi-10
variable nx equal 10 # 5
variable nz equal 14 # 12
print "Length $L [${zloFE}, ${zhiFE}] ${zTip}"
Length 100 [10, 115] 98
#variable E equal 0.1 # bias 1.0
variable Vb equal 0.0 # bias
variable Vg equal 0.5 # gate/modulation
print "bias voltage ${Vb}, gate voltage ${Vg}"
bias voltage 0, gate voltage 0.5
variable n equal 100000
variable s equal 250
# END -----------------------------------
# all atoms simulation
region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -6.0499999999999998224 ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 ${zhiFE} units box
region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 115 units box
group internal region feRegion
756 atoms in group internal
group fixed subtract all internal
90 atoms in group fixed
fix FIX fixed setforce 0 0 0
thermo 100
#minimize 0 0 1000 1000
#write_restart cnt_in_box0.rst
region TIP block INF INF INF INF ${zTip} INF units box
region TIP block INF INF INF INF 98 INF units box
group TIP region TIP
9 atoms in group TIP
variable nAll equal count(all)
variable nGhost equal count(all)-count(internal)
variable nTip equal count(TIP)
print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
>>> number of stationary ghosts: 90 of 846
print ">>> number of tip atoms : ${nTip}"
>>> number of tip atoms : 9
neighbor 5. bin
neigh_modify every 10 delay 0 check no
timestep ${dt}
timestep 0.00050000000000000001041
variable tag string "cnt_fixed_charge"
# set charge on tip
variable C equal -0.1 # -0.01 -0.0001102
print "charge $C [e]"
charge -0.10000000000000000555 [e]
variable c equal $C/${nTip}
variable c equal -0.10000000000000000555/${nTip}
variable c equal -0.10000000000000000555/9
set group TIP charge $c
set group TIP charge -0.011111111111111111535
Setting atom values ...
9 settings made for charge
# coupling
fix AtC internal atc electrostatic CNT_id.mat
ATC: constructing electrostatic mechanical coupling with parameter file CNT_id.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_id.mat
ATC: creating electrostatic extrinsic model
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_id.mat
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_id.mat
fix_modify AtC include atomic_charge
fix_modify AtC internal_quadrature off
# note weights don't affect phi or f
fix_modify AtC atom_weight constant internal 1.0
fix_modify AtC extrinsic short_range off
#fix_modify AtC atom_element_map eulerian 1
fix_modify AtC control momentum flux
fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
fix_modify AtC mesh create 10 1 ${nz} feRegion f p f
fix_modify AtC mesh create 10 1 14 feRegion f p f
ATC: created uniform mesh with 330 nodes, 165 unique nodes, and 140 elements
# initial conditions
fix_modify AtC initial displacement x all 0.0
fix_modify AtC initial displacement y all 0.0
fix_modify AtC initial displacement z all 0.0
fix_modify AtC initial velocity x all 0.0
fix_modify AtC initial velocity y all 0.0
fix_modify AtC initial velocity z all 0.0
fix_modify AtC initial electric_potential all 0.0
# node sets
variable t equal 1.1*$R
variable t equal 1.1*6.0499999999999998224
fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 $t -$t $t ${zloFE} ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zFree} units box
fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 100 units box
ATC: created nodeset tube with 39 nodes
fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 $t -$t $t ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zloFE} units box
fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 10 units box
ATC: created nodeset lefttube with 3 nodes
fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 ${zhiFE} units box
fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 115 units box
ATC: created nodeset rbc with 11 nodes
fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box
fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 ${zloFE} units box
fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 10 units box
ATC: created nodeset lbc with 11 nodes
fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box
fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} INF INF INF INF units box
fix_modify AtC mesh create_nodeset top 30.25 30.25 INF INF INF INF units box
ATC: created nodeset top with 15 nodes
fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box
fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} INF INF INF INF units box
fix_modify AtC mesh create_nodeset bot -30.25 -30.25 INF INF INF INF units box
ATC: created nodeset bot with 15 nodes
# boundary conditions
fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix displacement y lbc 0.
fix_modify AtC fix displacement z lbc 0.
fix_modify AtC fix velocity x lbc 0.
fix_modify AtC fix velocity y lbc 0.
fix_modify AtC fix velocity z lbc 0.
# ground
fix_modify AtC fix electric_potential lbc 0
# bias
fix_modify AtC fix electric_potential rbc ${Vb}
fix_modify AtC fix electric_potential rbc 0
# gate
fix_modify AtC fix electric_potential bot ${Vg}
fix_modify AtC fix electric_potential bot 0.5
# run
compute CM TIP com
compute q all property/atom q
compute Q all reduce sum c_q
compute FSUM all reduce sum fx fy fz
thermo_style custom step etotal ke c_CM[1] c_CM[2] c_CM[3] c_Q f_AtC[4] f_AtC[5] f_AtC[6] f_AtC[7] f_FIX[1] f_FIX[2] f_FIX[3] f_AtC c_FSUM[1]
thermo $s
thermo 250
log ${tag}.log
log cnt_fixed_charge.log
#run $n
#run $n
thermo 10
timestep 0.0
min_modify line quadratic
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero
ATC: WARNING: material: [cnt0] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 54.7522 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1]
0 -6146.2653 0 -1.2222229e-10 1.1111297e-10 98.69 -0.1 0 0 0 -0.00094915808 9.0465829e-16 -2.9442594e-15 8.5762791 0.26756106 -0.00094915808
10 -6148.5953 0 -2.4439829e-05 -2.2098859e-10 98.493704 -0.1 0 0 0 -0.00094915808 1.2097899e-09 -1.5843514e-09 8.9290595 0.26659976 -0.00094915929
20 -6149.6563 0 -0.0001026377 -1.2280254e-10 98.220511 -0.1 0 0 0 -0.00094915808 -1.2490271e-10 1.3882666e-11 9.0170586 0.26585869 -0.00094915796
30 -6150.5918 0 -0.00018409212 -1.5241986e-10 98.082714 -0.1 0 0 0 -0.00094915808 1.1496787e-09 -5.0626918e-10 8.9773134 0.26549134 -0.00094915923
40 -6151.5228 0 -0.00028729352 -1.255161e-10 97.911408 -0.1 0 0 0 -0.00094915808 -7.0229746e-12 2.277342e-10 8.9692427 0.26498393 -0.00094915808
50 -6152.4762 0 -0.00040932626 -1.3818574e-12 97.725058 -0.1 0 0 0 -0.00094915808 6.9526046e-11 1.9786892e-10 8.9900875 0.26449594 -0.00094915815
60 -6153.4274 0 -0.00055067345 1.805009e-10 97.514368 -0.1 0 0 0 -0.00094915808 -2.4739767e-10 5.8424452e-10 8.9790629 0.26387994 -0.00094915784
70 -6154.3557 0 -0.00070066137 1.0114613e-10 97.330744 -0.1 0 0 0 -0.00094915808 -2.6211632e-10 7.052493e-10 8.9849075 0.26339716 -0.00094915782
80 -6155.267 0 -0.00085596687 -1.0710927e-10 97.147959 -0.1 0 0 0 -0.00094915808 4.4143026e-07 1.6718385e-10 5.3206144 0.26285936 -0.00094959951
90 -6155.4335 0 -0.00088765763 -1.7962733e-11 97.118985 -0.1 0 0 0 -0.00094915808 -3.2852156e-07 -2.142539e-10 1.9421081 0.2627935 -0.00094882956
100 -6155.4688 0 -0.00092338115 4.3179489e-12 97.108467 -0.1 0 0 0 -0.00094915808 2.1921637e-06 3.277627e-10 1.8128583 0.26276227 -0.00095135025
110 -6155.4937 0 -0.0009583995 2.7080132e-11 97.099066 -0.1 0 0 0 -0.00094915808 -6.6593497e-07 3.1466135e-10 1.6760028 0.26273976 -0.00094849215
120 -6155.5192 0 -0.0010096681 7.5495905e-12 97.084131 -0.1 0 0 0 -0.00094915808 4.1925486e-06 -3.3057391e-10 0.84688966 0.26269582 -0.00095335063
130 -6155.5475 0 -0.0010984064 -2.2204658e-11 97.037469 -0.1 0 0 0 -0.00094915808 1.6487881e-05 7.877601e-10 -0.24391523 0.26256701 -0.00096564596
140 -6155.5674 0 -0.0011643139 -5.8625528e-12 96.997016 -0.1 0 0 0 -0.00094915808 1.9922307e-05 2.8145019e-10 0.21107429 0.26245307 -0.00096908039
150 -6155.5802 0 -0.0012261174 1.6615978e-12 96.978462 -0.1 0 0 0 -0.00094915808 2.3564757e-05 -6.1453672e-10 0.34197533 0.26240133 -0.00097272284
160 -6155.5842 0 -0.0012567683 4.1015453e-12 96.969841 -0.1 0 0 0 -0.00094915808 -1.8048071e-05 -7.4358615e-10 0.24350595 0.26237804 -0.00093111001
170 -6155.5848 0 -0.0012749252 3.2100637e-12 96.96678 -0.1 0 0 0 -0.00094915808 -5.8709343e-05 -1.0101609e-10 0.23678759 0.26236915 -0.00089044874
180 -6155.5863 0 -0.0013921995 9.5094171e-12 96.955174 -0.1 0 0 0 -0.00094915808 -0.00026288245 2.257e-09 0.27067485 0.2623373 -0.00068627564
190 -6155.5869 0 -0.001448131 2.9297299e-11 96.95023 -0.1 0 0 0 -0.00094915808 -0.00022357532 -5.3015481e-10 0.25119591 0.26232192 -0.00072558276
200 -6155.5875 0 -0.0015072261 1.2995721e-11 96.946996 -0.1 0 0 0 -0.00094915808 3.676363e-06 -1.6247639e-09 0.14855078 0.26231405 -0.00095283445
210 -6155.5884 0 -0.0016446609 -5.6541246e-11 96.941051 -0.1 0 0 0 -0.00094915808 0.00012779831 5.5608749e-09 0.071556101 0.2622972 -0.0010769564
220 -6155.5885 0 -0.0016649389 -1.4916073e-11 96.940172 -0.1 0 0 0 -0.00094915808 2.8769126e-05 7.3325474e-10 0.072836172 0.26229459 -0.00097792721
230 -6155.5886 0 -0.0016840656 3.0271757e-11 96.93972 -0.1 0 0 0 -0.00094915808 -8.2275147e-05 -3.2732419e-09 0.038242471 0.26229362 -0.00086688294
240 -6155.5886 0 -0.0017104776 1.1844187e-12 96.939312 -0.1 0 0 0 -0.00094915808 1.3323934e-06 4.6833365e-10 0.029894245 0.2622922 -0.00095049048
250 -6155.5886 0 -0.001782375 -5.1737556e-11 96.938585 -0.1 0 0 0 -0.00094915808 0.00010776134 5.532132e-09 0.015593573 0.26229021 -0.0010569194
260 -6155.5886 0 -0.0018325003 1.4170213e-11 96.938021 -0.1 0 0 0 -0.00094915808 -0.00011466701 -1.8404319e-09 0.0074676942 0.26228875 -0.00083449107
270 -6155.5887 0 -0.0018909045 4.5008271e-12 96.93745 -0.1 0 0 0 -0.00094915808 0.00013183246 -4.7505827e-10 0.012466474 0.26228709 -0.0010809905
280 -6155.5887 0 -0.0019654593 -2.0855882e-11 96.936554 -0.1 0 0 0 -0.00094915808 0.000169485 -5.926811e-11 -0.0067531896 0.26228461 -0.0011186431
290 -6155.5887 0 -0.0020221999 -8.6767858e-12 96.935891 -0.1 0 0 0 -0.00094915808 -5.3692915e-05 1.0159278e-09 -0.0018194713 0.26228254 -0.00089546517
300 -6155.5887 0 -0.0020344145 -5.607299e-14 96.935775 -0.1 0 0 0 -0.00094915808 -1.5062541e-05 3.3229655e-10 0.0029236218 0.26228228 -0.00093409554
310 -6155.5887 0 -0.0020565506 -8.9663374e-12 96.935684 -0.1 0 0 0 -0.00094915808 0.00020002046 -1.267435e-09 0.003519094 0.26228199 -0.0011491785
320 -6155.5887 0 -0.0021315555 -1.4536397e-11 96.93549 -0.1 0 0 0 -0.00094915808 0.00011130878 1.691832e-10 0.0035264974 0.26228133 -0.0010604669
330 -6155.5887 0 -0.0021892704 2.8975537e-12 96.935359 -0.1 0 0 0 -0.00094915808 2.1304961e-05 -6.0918033e-10 0.0032239388 0.26228087 -0.00097046304
340 -6155.5887 0 -0.002267819 2.8726725e-12 96.935208 -0.1 0 0 0 -0.00094915808 -0.00012295621 1.4278825e-09 0.0015958494 0.26228031 -0.00082620188
350 -6155.5887 0 -0.0023365018 7.5696565e-12 96.935104 -0.1 0 0 0 -0.00094915808 -3.8319531e-05 2.8702501e-10 -0.00070205167 0.26227999 -0.00091083855
360 -6155.5887 0 -0.00237721 -9.4045843e-12 96.935064 -0.1 0 0 0 -0.00094915808 0.00015892958 -1.1733697e-09 -0.0021409156 0.26227985 -0.0011080877
370 -6155.5887 0 -0.0024126534 -1.8974906e-11 96.935058 -0.1 0 0 0 -0.00094915808 0.00013759568 4.1426828e-10 -0.0021373479 0.26227982 -0.0010867538
380 -6155.5887 0 -0.0024420366 3.1870067e-12 96.93505 -0.1 0 0 0 -0.00094915808 6.0222094e-05 -4.9318939e-10 -0.0021696981 0.26227978 -0.0010093802
390 -6155.5887 0 -0.0024987512 -6.1806174e-12 96.935034 -0.1 0 0 0 -0.00094915808 -2.1228292e-06 2.8515227e-10 -0.0022646942 0.2622797 -0.00094703525
400 -6155.5887 0 -0.002653766 -1.4619372e-11 96.93499 -0.1 0 0 0 -0.00094915808 0.00013021546 1.1233177e-09 -0.0033420787 0.26227949 -0.0010793735
410 -6155.5887 0 -0.0028422882 -1.292254e-11 96.934928 -0.1 0 0 0 -0.00094915808 0.00020536826 -5.0886e-10 -0.0049198922 0.26227921 -0.0011545263
420 -6155.5887 0 -0.0030173435 -1.0655446e-11 96.934865 -0.1 0 0 0 -0.00094915808 0.00011114747 -2.5969168e-10 -0.0048225266 0.2622789 -0.0010603056
430 -6155.5887 0 -0.0032602753 -2.4154772e-11 96.934789 -0.1 0 0 0 -0.00094915808 0.00035483493 1.6053604e-10 -0.0043785731 0.26227846 -0.001303993
440 -6155.5887 0 -0.0036112872 -5.6473718e-11 96.934705 -0.1 0 0 0 -0.00094915808 0.00043425018 1.8745787e-10 -0.0038812537 0.26227785 -0.0013834083
450 -6155.5887 0 -0.0038611908 -1.9242305e-12 96.934666 -0.1 0 0 0 -0.00094915808 0.0001243155 -3.6471408e-10 -0.0050455501 0.26227745 -0.0010734736
460 -6155.5887 0 -0.0042622211 -1.1948937e-11 96.93463 -0.1 0 0 0 -0.00094915808 0.00017733896 -5.9650038e-10 -0.005090118 0.26227685 -0.001126497
470 -6155.5887 0 -0.0051704959 -6.5555834e-11 96.93456 -0.1 0 0 0 -0.00094915808 0.00044796055 2.0162891e-09 -0.0063013863 0.26227558 -0.0013971186
480 -6155.5887 0 -0.0058774787 8.0639107e-12 96.934537 -0.1 0 0 0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796 0.26227474 -0.0012514785
490 -6155.5887 0 -0.0071402115 -4.9061812e-11 96.934554 -0.1 0 0 0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294 0.26227356 -0.0010959045
500 -6155.5887 0 -0.0089111607 -5.2606473e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
Loop time of 36.7702 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-6146.26527937 -6155.58874802 -6155.58874805
Force two-norm initial, final = 9.08614 0.00211093
Force max component initial, final = 2.35984 0.000212848
Final line search alpha, max atom move = 1 0.000212848
Iterations, force evaluations = 500 1000
Pair time (%) = 7.57054 (20.5888)
Neigh time (%) = 0 (0)
Comm time (%) = 0.957487 (2.60398)
Outpt time (%) = 0.847001 (2.3035)
Other time (%) = 27.3952 (74.5037)
Nlocal: 211.5 ave 216 max 207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 191.25 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: 47313 ave 52056 max 42570 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 189252
Ave neighs/atom = 223.702
Neighbor list builds = 0
Dangerous builds = 0
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable u equal c_CM[1]
variable F equal f_AtC[5]
# [eV/A * A^2] --> [N m]
variable eV2J equal 1.60217646e-19
variable A2m equal 1.e-10
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0*90*${Lfree}*${Lfree}/3./$u
variable EI equal 0*90*90*${Lfree}/3./$u
variable EI equal 0*90*90*90/3./$u
variable EI equal 0*90*90*90/3./-0.0089111606622158945346
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal -0*${eV2J}*${A2m}
variable EI equal -0*1.6021764600000000642e-19*${A2m}
variable EI equal -0*1.6021764600000000642e-19*1.0000000000000000364e-10
print "flexural rigidity ${EI} [Nm^2] NOTE z force"
flexural rigidity -0 [Nm^2] NOTE z force
# flexural rigidity 6.716732985e-25 [Nm^2]
fix_modify AtC output ${tag}FE 1 full_text
fix_modify AtC output cnt_fixed_chargeFE 1 full_text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC output index step
run 1
Setting up run ...
ATC: WARNING: material: [cnt0] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 54.1206 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1]
500 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
501 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
Loop time of 0.0591235 on 4 procs for 1 steps with 846 atoms
Pair time (%) = 0.00743282 (12.5717)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000576854 (0.975676)
Outpt time (%) = 0.0171655 (29.0334)
Other time (%) = 0.0339483 (57.4193)
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
c4science · Help