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|
LAMMPS (30 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 ${zhi}-2.0 # 2 4
variable zTip equal 100-2.0
variable zFree equal zhi
variable R equal 12.1/2
variable xhiFE equal 5.0*$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 0.1 # 0.1 #0.5 #0.0 # bias
variable Vg equal 0.5 # 1.0 # 5.0 0.5 #50.0 # 0.5 # gate/modulation
print "bias voltage ${Vb}, gate voltage ${Vg}"
bias voltage 0.10000000000000000555, gate voltage 0.5
variable ng equal 20 # 80 # 10
variable nb equal 2 # 3
variable n equal 100000
variable s equal 250
# END -----------------------------------
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
#region FIXED block INF INF INF INF INF ${zLoFE} units box
#group FIXED region FIXED
#group FREE subtract all FIXED
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
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
thermo 100
variable tag string "electrostatic_bending"
# set charge on tip
variable C equal -0.025
print "charge $C [e]"
charge -0.025000000000000001388 [e]
variable c equal $C/${nTip}
variable c equal -0.025000000000000001388/${nTip}
variable c equal -0.025000000000000001388/9
set group TIP charge $c
set group TIP charge -0.0027777777777777778838
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 0.10000000000000000555
# 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
compute RSUM internal 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] c_RSUM[1]
thermo $s
thermo 250
fix_modify AtC output ${tag}FE 100000000 full_text # $s full_text #binary
fix_modify AtC output electrostatic_bendingFE 100000000 full_text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC output index step
# NOTE not recognized as vector by paraview
variable uX atom x-f_AtC[1]
variable uY atom y-f_AtC[2]
variable uZ atom z-f_AtC[3]
variable rho atom mass*f_AtC[4]
dump CONFIG all custom $s ${tag}.dmp id type x y z v_uX v_uY v_uZ v_rho
dump CONFIG all custom 250 ${tag}.dmp id type x y z v_uX v_uY v_uZ v_rho
dump CONFIG all custom 250 electrostatic_bending.dmp id type x y z v_uX v_uY v_uZ v_rho
reset_timestep 0
log ${tag}.log
log electrostatic_bending.log
# [eV/A * A^2] --> [N m]
variable eV2J equal 1.60217646e-19
variable A2m equal 1.e-10
thermo 10
timestep 0.0
min_modify line quadratic
variable Vg equal 0.1
variable Lx equal 1.0
variable ng equal 4
#compute RSUM FREE reduce sum fx fy fz
#dump CONFIG all custom 10000 ${tag}.dmp id type x y z c_U[1] c_U[2] c_U[3] fx fy fz
variable a equal 0
variable i loop ${ng}
variable i loop 4
label loop_i
variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (1-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (1-1)*0.10000000000000000555/(${ng}-1)/${Lx}
variable b equal (1-1)*0.10000000000000000555/(4-1)/${Lx}
variable b equal (1-1)*0.10000000000000000555/(4-1)/1
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0 0 0 0
ATC: created function : 0 + 0(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
#minimize 0 0 100000 100000
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 = 55.2354 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] RSUM[1]
0 -6146.5328 0 -1.2222229e-10 1.1111297e-10 98.69 -0.025 0 0 0 0 9.0465829e-16 -2.9442594e-15 8.5762791 0 6.8998626e-16 6.8998626e-16
10 -6148.8618 0 4.940931e-12 -2.2100035e-10 98.493762 -0.025 0 0 0 0 1.2098779e-09 -1.5844069e-09 8.9290499 0 -1.209881e-09 -1.209881e-09
20 -6149.9222 0 2.3540796e-12 -1.2223531e-10 98.220638 -0.025 0 0 0 0 -1.255241e-10 1.3853794e-11 9.0170496 0 1.2552811e-10 1.2552811e-10
30 -6150.857 0 -5.8780008e-12 -1.5206673e-10 98.082897 -0.025 0 0 0 0 1.1490666e-09 -5.0591806e-10 8.9773205 0 -1.149063e-09 -1.149063e-09
40 -6151.7874 0 6.0788906e-12 -1.2585104e-10 97.911664 -0.025 0 0 0 0 -7.6226226e-12 2.2822122e-10 8.969255 0 7.6276741e-12 7.6276741e-12
50 -6152.7403 0 -8.5868587e-12 -2.1662548e-12 97.725384 -0.025 0 0 0 0 6.8901152e-11 1.9872572e-10 8.9900713 0 -6.8910336e-11 -6.8910336e-11
60 -6153.6909 0 -2.3882229e-11 1.8005686e-10 97.514756 -0.025 0 0 0 0 -2.4792216e-10 5.8505025e-10 8.9790647 0 2.4791056e-10 2.4791056e-10
70 -6154.6186 0 -1.4341604e-11 1.0186267e-10 97.331185 -0.025 0 0 0 0 -2.5377242e-10 7.0580372e-10 8.9849053 0 2.5377634e-10 2.5377634e-10
80 -6155.5294 0 3.317641e-12 -1.0628218e-10 97.148448 -0.025 0 0 0 0 -3.6329208e-10 1.6682668e-10 5.3213166 0 3.6329e-10 3.6329e-10
90 -6155.6958 0 -7.4051845e-13 -1.7958969e-11 97.119481 -0.025 0 0 0 0 -2.6610771e-10 -2.1459841e-10 1.9442496 0 2.6610824e-10 2.6610824e-10
100 -6155.7311 0 -1.7366193e-12 4.0895485e-12 97.108958 -0.025 0 0 0 0 -2.2828441e-12 3.2760579e-10 1.8155088 0 2.2768396e-12 2.2768396e-12
110 -6155.7559 0 -3.7182375e-12 2.7076944e-11 97.099557 -0.025 0 0 0 0 -2.7283076e-10 3.148088e-10 1.6786296 0 2.7283883e-10 2.7283883e-10
120 -6155.7815 0 -1.6001509e-12 7.7718611e-12 97.084625 -0.025 0 0 0 0 -2.3085834e-10 -3.3010689e-10 0.84988485 0 2.3084659e-10 2.3084659e-10
130 -6155.8097 0 6.1918255e-12 -2.2013612e-11 97.037986 -0.025 0 0 0 0 3.8781477e-10 7.8589814e-10 -0.24071684 0 -3.8781011e-10 -3.8781011e-10
140 -6155.8296 0 9.1649429e-13 -5.8772777e-12 96.997528 -0.025 0 0 0 0 -2.9271952e-10 2.8177507e-10 0.21373041 0 2.9272128e-10 2.9272128e-10
150 -6155.8424 0 1.2990133e-12 1.6560103e-12 96.978985 -0.025 0 0 0 0 1.8917465e-10 -6.1365804e-10 0.34484179 0 -1.8917478e-10 -1.8917478e-10
160 -6155.8465 0 -8.7514622e-13 4.204932e-12 96.970352 -0.025 0 0 0 0 5.4505837e-10 -7.430968e-10 0.24626587 0 -5.4506486e-10 -5.4506486e-10
170 -6155.8471 0 -3.1964234e-12 3.3010755e-12 96.967294 -0.025 0 0 0 0 2.2410803e-10 -1.016244e-10 0.23959213 0 -2.2410755e-10 -2.2410755e-10
180 -6155.8485 0 -1.5534979e-11 9.5624334e-12 96.955682 -0.025 0 0 0 0 -2.0043328e-09 2.2585906e-09 0.27363173 0 2.0043342e-09 2.0043342e-09
190 -6155.8492 0 -2.0892941e-11 2.9371598e-11 96.950738 -0.025 0 0 0 0 3.8637701e-10 -5.3578627e-10 0.2536299 0 -3.8637116e-10 -3.8637116e-10
200 -6155.8498 0 -7.8964312e-12 1.3090003e-11 96.947508 -0.025 0 0 0 0 1.5603734e-09 -1.6272208e-09 0.15118948 0 -1.5603738e-09 -1.5603738e-09
210 -6155.8506 0 3.2330911e-11 -5.680355e-11 96.941553 -0.025 0 0 0 0 -5.1954511e-09 5.6107173e-09 0.074902549 0 5.1954505e-09 5.1954505e-09
220 -6155.8508 0 1.291125e-11 -1.4639389e-11 96.940685 -0.025 0 0 0 0 -7.2531212e-10 7.1522033e-10 0.075697866 0 7.253091e-10 7.253091e-10
230 -6155.8508 0 -2.1539062e-11 3.0981675e-11 96.940234 -0.025 0 0 0 0 3.4501174e-09 -3.3448009e-09 0.040836048 0 -3.4501143e-09 -3.4501143e-09
240 -6155.8508 0 -2.6136061e-12 1.0779917e-12 96.939825 -0.025 0 0 0 0 -6.485948e-10 4.904014e-10 0.032769742 0 6.4859596e-10 6.4859596e-10
250 -6155.8509 0 5.4062908e-11 -5.4847092e-11 96.939069 -0.025 0 0 0 0 -6.3245546e-09 5.8679399e-09 0.01865975 0 6.3245566e-09 6.3245566e-09
260 -6155.8509 0 1.9938451e-12 1.3745327e-11 96.938535 -0.025 0 0 0 0 2.8230301e-09 -1.7880768e-09 0.010102843 0 -2.8230281e-09 -2.8230281e-09
270 -6155.8509 0 -1.1673108e-11 7.7225918e-12 96.937968 -0.025 0 0 0 0 4.3671364e-10 -8.0304089e-10 0.01529266 0 -4.3670395e-10 -4.3670395e-10
280 -6155.851 0 3.1090928e-11 -2.3740814e-11 96.93705 -0.025 0 0 0 0 -1.2298254e-09 2.371559e-10 -0.0040591525 0 1.2298302e-09 1.2298302e-09
290 -6155.851 0 6.6834666e-12 -9.0749829e-12 96.936403 -0.025 0 0 0 0 -7.3137352e-10 1.0983283e-09 0.0010075626 0 7.3137798e-10 7.3137798e-10
300 -6155.851 0 9.4443218e-13 5.2069655e-13 96.936293 -0.025 0 0 0 0 4.9924787e-12 3.5018175e-10 0.0057823754 0 -4.9956751e-12 -4.9956751e-12
310 -6155.851 0 4.9457364e-11 -2.183241e-11 96.936135 -0.025 0 0 0 0 5.5646397e-10 -3.1013634e-09 0.0066174421 0 -5.5646838e-10 -5.5646838e-10
320 -6155.851 0 1.1303802e-11 -1.5610116e-11 96.935999 -0.025 0 0 0 0 9.3725597e-11 -2.0834063e-10 0.0066461623 0 -9.3720589e-11 -9.3720589e-11
330 -6155.851 0 -8.7492205e-11 5.0132409e-11 96.935781 -0.025 0 0 0 0 1.5034892e-09 4.8824636e-09 0.0058982085 0 -1.5034817e-09 -1.5034817e-09
340 -6155.851 0 1.4386338e-10 -4.2580912e-11 96.935678 -0.025 0 0 0 0 -4.4942366e-09 -4.8008051e-09 0.0019740498 0 4.4942601e-09 4.4942601e-09
350 -6155.851 0 -1.5770775e-12 -1.5554503e-11 96.935641 -0.025 0 0 0 0 -1.789129e-09 4.3210504e-10 0.0016260173 0 1.7891285e-09 1.7891285e-09
360 -6155.851 0 -1.3297897e-10 5.1630323e-11 96.935622 -0.025 0 0 0 0 9.3219024e-09 5.9535856e-10 0.00082004967 0 -9.3218922e-09 -9.3218922e-09
370 -6155.851 0 5.4333939e-11 -2.6192184e-11 96.935617 -0.025 0 0 0 0 -4.3663676e-10 -5.1620423e-10 0.0012789335 0 4.3664737e-10 4.3664737e-10
380 -6155.851 0 -6.6039258e-12 -7.5609136e-12 96.935612 -0.025 0 0 0 0 -8.3813595e-09 4.7199823e-09 0.0011369214 0 8.3813612e-09 8.3813612e-09
390 -6155.851 0 -1.0040056e-10 8.5325014e-11 96.935587 -0.025 0 0 0 0 1.1171651e-08 -1.0037805e-08 0.00012469127 0 -1.1171646e-08 -1.1171646e-08
400 -6155.851 0 5.0853732e-11 -4.2801835e-11 96.935572 -0.025 0 0 0 0 -1.9340418e-09 1.74979e-09 0.00019466711 0 1.9340627e-09 1.9340627e-09
410 -6155.851 0 1.2049586e-10 -9.9618548e-11 96.935543 -0.025 0 0 0 0 -2.0243059e-08 1.9356236e-08 0.0002523799 0 2.0243046e-08 2.0243046e-08
420 -6155.851 0 1.7899642e-11 3.5995836e-12 96.935531 -0.025 0 0 0 0 3.5620666e-09 -2.7057846e-09 0.00024873544 0 -3.5620556e-09 -3.5620556e-09
430 -6155.851 0 -2.3941392e-11 2.3004815e-11 96.935527 -0.025 0 0 0 0 9.3931782e-09 -8.5349023e-09 0.0001591579 0 -9.3931752e-09 -9.3931752e-09
440 -6155.851 0 1.3054108e-10 -1.2689303e-10 96.935522 -0.025 0 0 0 0 -2.63239e-08 2.3190494e-08 0.00014838156 0 2.6323909e-08 2.6323909e-08
450 -6155.851 0 -3.3583974e-12 2.1841662e-11 96.93552 -0.025 0 0 0 0 7.9211719e-09 -6.7971069e-09 0.00012051248 0 -7.921168e-09 -7.921168e-09
460 -6155.851 0 -6.7930456e-10 6.424851e-10 96.935514 -0.025 0 0 0 0 1.2429227e-07 -1.0630871e-07 0.00014409432 0 -1.2429226e-07 -1.2429226e-07
470 -6155.851 0 5.649524e-10 -5.6453071e-10 96.935512 -0.025 0 0 0 0 -1.0735848e-07 8.9872405e-08 0.00010631061 0 1.0735848e-07 1.0735848e-07
480 -6155.851 0 6.13809e-10 -4.9012022e-10 96.935509 -0.025 0 0 0 0 -5.5839534e-08 4.5710027e-08 8.7271236e-05 0 5.5839543e-08 5.5839543e-08
490 -6155.851 0 -6.1673512e-10 5.8106663e-10 96.935508 -0.025 0 0 0 0 8.9417248e-08 -6.795396e-08 4.2860856e-05 0 -8.941724e-08 -8.941724e-08
500 -6155.851 0 -1.4672717e-11 -1.0669776e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116217e-08 1.9116217e-08
Loop time of 30.9289 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-6146.53284043 -6155.85100774 -6155.85100774
Force two-norm initial, final = 9.08523 6.13752e-06
Force max component initial, final = 2.35947 4.97842e-07
Final line search alpha, max atom move = 1 4.97842e-07
Iterations, force evaluations = 500 1000
Pair time (%) = 7.36287 (23.8058)
Neigh time (%) = 0 (0)
Comm time (%) = 0.433724 (1.40232)
Outpt time (%) = 0.469743 (1.51878)
Other time (%) = 22.6626 (73.2731)
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
min_style sd
min_modify line backtrack
#minimize 0 0 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
500 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08
501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08
Loop time of 0.126459 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85100774 -6155.85100774 -6155.85100774
Force two-norm initial, final = 6.13752e-06 6.13752e-06
Force max component initial, final = 4.97842e-07 4.97842e-07
Final line search alpha, max atom move = 0.5 2.48921e-07
Iterations, force evaluations = 1 2
Pair time (%) = 0.0224647 (17.7644)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00162107 (1.28189)
Outpt time (%) = 0 (0)
Other time (%) = 0.102374 (80.9537)
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
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable u equal c_CM[1]
variable uz equal c_CM[3]
# variable F equal f_AtC[5]
# variable Fz equal f_AtC[7]
variable F equal c_RSUM[1]
variable Fz equal c_RSUM[3]
variable R equal $F-$C*$b
variable R equal 1.9116216109081213915e-08-$C*$b
variable R equal 1.9116216109081213915e-08--0.025000000000000001388*$b
variable R equal 1.9116216109081213915e-08--0.025000000000000001388*0
variable Rz equal ${Fz}-$C*$a
variable Rz equal -3.2008125606681979403e-05-$C*$a
variable Rz equal -3.2008125606681979403e-05--0.025000000000000001388*$a
variable Rz equal -3.2008125606681979403e-05--0.025000000000000001388*0
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 1.9116216109081213915e-08*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 1.9116216109081213915e-08*90*${Lfree}*${Lfree}/3./$u
variable EI equal 1.9116216109081213915e-08*90*90*${Lfree}/3./$u
variable EI equal 1.9116216109081213915e-08*90*90*90/3./$u
variable EI equal 1.9116216109081213915e-08*90*90*90/3./-1.4672651617664272549e-11
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal -316591754.20715177059*${eV2J}*${A2m}
variable EI equal -316591754.20715177059*1.6021764600000000642e-19*${A2m}
variable EI equal -316591754.20715177059*1.6021764600000000642e-19*1.0000000000000000364e-10
#print "flexural rigidity ${EI} [Nm^2] NOTE z force"
print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}"
>> V 0 0 F 1.9116216109081213915e-08 -3.2008125606681979403e-05 u -1.4672651617664272549e-11 96.935507997738042718 c -0.0027777777777777778838 phi 0 EI -5.072358560208045613e-21 R 1.9116216109081213915e-08 -3.2008125606681979403e-05
next i
jump SELF loop_i
variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (2-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (2-1)*0.10000000000000000555/(${ng}-1)/${Lx}
variable b equal (2-1)*0.10000000000000000555/(4-1)/${Lx}
variable b equal (2-1)*0.10000000000000000555/(4-1)/1
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.033333333333333332871 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.033333333333333332871 0 0 0
ATC: created function : 0 + 0.0333333(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
#minimize 0 0 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0.00083333333 -1.9116216e-08 1.6870874e-08 3.2008126e-05 1.222715e-14 0.00083335245 0.00083335245
510 -6155.851 0 7.5244067e-05 -1.3502021e-11 96.935508 -0.025 0 0 0 0.00083333333 3.2438701e-08 -3.0416424e-08 -1.4566602e-05 -6.2703389e-08 0.00083330089 0.00083330089
520 -6155.851 0 0.00023596516 2.4216597e-11 96.935508 -0.025 0 0 0 0.00083333333 -9.6655814e-09 1.7834635e-08 3.5959276e-05 -1.9663763e-07 0.000833343 0.000833343
530 -6155.851 0 0.0004521778 -1.8488146e-10 96.935507 -0.025 0 0 0 0.00083333333 -2.8087999e-08 1.4373107e-08 2.6399328e-05 -3.7681483e-07 0.00083336142 0.00083336142
540 -6155.851 0 0.00068686652 2.2560925e-10 96.935506 -0.025 0 0 0 0.00083333333 5.1280851e-08 -4.944283e-08 -2.3516917e-05 -5.7238876e-07 0.00083328205 0.00083328205
550 -6155.851 0 0.00097528387 -6.0249475e-11 96.935505 -0.025 0 0 0 0.00083333333 -3.0869719e-08 4.6053248e-08 -9.2849468e-06 -8.1273656e-07 0.0008333642 0.0008333642
560 -6155.851 0 0.0012888546 -4.7543618e-10 96.935504 -0.025 0 0 0 0.00083333333 -1.4084137e-08 -6.9499793e-09 3.5765609e-05 -1.0740455e-06 0.00083334742 0.00083334742
570 -6155.851 0 0.0016207689 7.8821517e-10 96.935503 -0.025 0 0 0 0.00083333333 2.0767366e-08 -2.5348885e-08 -4.7729297e-05 -1.3506408e-06 0.00083331257 0.00083331257
580 -6155.851 0 0.00198597 -5.3637299e-10 96.935501 -0.025 0 0 0 0.00083333333 -5.4517718e-06 9.2340557e-09 -4.9488581e-05 -1.654975e-06 0.00083878511 0.00083878511
590 -6155.851 0 0.0023856369 -4.1449046e-10 96.9355 -0.025 0 0 0 0.00083333333 -3.8437452e-05 2.7829132e-08 -6.8439705e-05 -1.9880307e-06 0.00087177079 0.00087177079
600 -6155.851 0 0.0028044617 1.0997501e-09 96.935499 -0.025 0 0 0 0.00083333333 2.0036119e-05 -2.8313041e-08 -0.00038373515 -2.3370514e-06 0.00081329721 0.00081329721
610 -6155.851 0 0.0032615703 -9.438232e-10 96.935498 -0.025 0 0 0 0.00083333333 -6.721699e-05 -1.6094486e-08 0.00026852221 -2.7179752e-06 0.00090055032 0.00090055032
620 -6155.851 0 0.0037228155 -9.8658553e-11 96.935498 -0.025 0 0 0 0.00083333333 -5.0356472e-05 6.6220662e-08 -0.00016057488 -3.1023462e-06 0.00088368981 0.00088368981
630 -6155.851 0 0.0042063596 4.5342852e-10 96.935499 -0.025 0 0 0 0.00083333333 -0.00024149697 -6.6311642e-08 -0.00013128121 -3.5052997e-06 0.0010748303 0.0010748303
640 -6155.851 0 0.0047053923 -4.4915583e-12 96.935498 -0.025 0 0 0 0.00083333333 0.00018476866 8.5931516e-09 -1.0920921e-05 -3.9211602e-06 0.00064856468 0.00064856468
650 -6155.851 0 0.0051780729 -5.9267245e-10 96.9355 -0.025 0 0 0 0.00083333333 0.0012250879 4.6153937e-08 0.00016791897 -4.3150607e-06 -0.00039175458 -0.00039175458
660 -6155.851 0 0.005528704 2.0178848e-10 96.935499 -0.025 0 0 0 0.00083333333 0.0023386089 -4.9920568e-08 -0.00030153107 -4.6072533e-06 -0.0015052756 -0.0015052756
670 -6155.851 0 0.0067930159 2.0337825e-09 96.935504 -0.025 0 0 0 0.00083333333 0.00277847 9.6153354e-08 -0.001427071 -5.6608465e-06 -0.0019451367 -0.0019451367
680 -6155.851 0 0.0091353864 -1.2005671e-09 96.935506 -0.025 0 0 0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794
690 -6155.851 0 0.0092720897 -6.6192949e-11 96.935506 -0.025 0 0 0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919
699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072
Loop time of 12.6142 on 4 procs for 198 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85100774 -6155.85101159 -6155.85101159
Force two-norm initial, final = 0.000277846 0.0011336
Force max component initial, final = 9.26371e-05 0.00012545
Final line search alpha, max atom move = 0.0078125 9.80074e-07
Iterations, force evaluations = 198 409
Pair time (%) = 3.02133 (23.9519)
Neigh time (%) = 0 (0)
Comm time (%) = 0.217952 (1.72784)
Outpt time (%) = 0.172572 (1.36808)
Other time (%) = 9.2023 (72.9522)
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 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072
700 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462
701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462
Loop time of 0.497815 on 4 procs for 2 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85101159 -6155.8510116 -6155.8510116
Force two-norm initial, final = 0.0011336 0.000872834
Force max component initial, final = 0.00012545 8.10661e-05
Final line search alpha, max atom move = 0.015625 1.26666e-06
Iterations, force evaluations = 2 14
Pair time (%) = 0.111058 (22.3091)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00784844 (1.57658)
Outpt time (%) = 0.0085063 (1.70873)
Other time (%) = 0.370402 (74.4056)
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
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable u equal c_CM[1]
variable uz equal c_CM[3]
# variable F equal f_AtC[5]
# variable Fz equal f_AtC[7]
variable F equal c_RSUM[1]
variable Fz equal c_RSUM[3]
variable R equal $F-$C*$b
variable R equal 0.0025877461923070671154-$C*$b
variable R equal 0.0025877461923070671154--0.025000000000000001388*$b
variable R equal 0.0025877461923070671154--0.025000000000000001388*0.033333333333333332871
variable Rz equal ${Fz}-$C*$a
variable Rz equal -5.16863129458517475e-05-$C*$a
variable Rz equal -5.16863129458517475e-05--0.025000000000000001388*$a
variable Rz equal -5.16863129458517475e-05--0.025000000000000001388*0
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0.0025877461923070671154*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0.0025877461923070671154*90*${Lfree}*${Lfree}/3./$u
variable EI equal 0.0025877461923070671154*90*90*${Lfree}/3./$u
variable EI equal 0.0025877461923070671154*90*90*90/3./$u
variable EI equal 0.0025877461923070671154*90*90*90/3./0.0093585293597155689432
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal 67192.429553881200263*${eV2J}*${A2m}
variable EI equal 67192.429553881200263*1.6021764600000000642e-19*${A2m}
variable EI equal 67192.429553881200263*1.6021764600000000642e-19*1.0000000000000000364e-10
#print "flexural rigidity ${EI} [Nm^2] NOTE z force"
print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}"
>> V 0.033333333333333332871 0 F 0.0025877461923070671154 -5.16863129458517475e-05 u 0.0093585293597155689432 96.935509332376838643 c -0.0027777777777777778838 phi 0 EI 1.0765412892143675813e-24 R 0.0034210795256404006107 -5.16863129458517475e-05
next i
jump SELF loop_i
variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (3-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (3-1)*0.10000000000000000555/(${ng}-1)/${Lx}
variable b equal (3-1)*0.10000000000000000555/(4-1)/${Lx}
variable b equal (3-1)*0.10000000000000000555/(4-1)/1
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.066666666666666665741 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.066666666666666665741 0 0 0
ATC: created function : 0 + 0.0666667(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
#minimize 0 0 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.0016666667 -0.0017544129 2.4247674e-08 5.1686313e-05 -1.5597549e-05 0.0034210795 0.0034210795
710 -6155.851 0 0.0093927498 -5.1805658e-10 96.935509 -0.025 0 0 0 0.0016666667 -0.001496399 -1.5573071e-08 7.0866631e-05 -1.5654583e-05 0.0031630657 0.0031630657
720 -6155.851 0 0.0095888777 -5.6216657e-11 96.935505 -0.025 0 0 0 0.0016666667 -0.0012004213 3.8090266e-08 -0.00014799652 -1.5981463e-05 0.002867088 0.002867088
730 -6155.851 0 0.0099072785 4.4310767e-10 96.935503 -0.025 0 0 0 0.0016666667 -0.0012734816 3.5022383e-09 -0.00014979591 -1.6512131e-05 0.0029401483 0.0029401483
740 -6155.851 0 0.010283518 -1.5173013e-09 96.935504 -0.025 0 0 0 0.0016666667 -0.0010070513 -1.0777316e-07 8.9852513e-05 -1.7139197e-05 0.0026737179 0.0026737179
750 -6155.851 0 0.010683953 1.4747556e-09 96.935501 -0.025 0 0 0 0.0016666667 -0.00089533919 1.3811485e-07 -6.6972671e-05 -1.7806589e-05 0.0025620059 0.0025620059
760 -6155.851 0 0.011131302 -8.2231093e-10 96.9355 -0.025 0 0 0 0.0016666667 -0.00011238797 -3.2303593e-08 -3.3022463e-06 -1.855217e-05 0.0017790546 0.0017790546
770 -6155.851 0 0.011585226 1.1357581e-10 96.9355 -0.025 0 0 0 0.0016666667 -0.0008139296 -1.0279988e-07 7.672706e-05 -1.9308709e-05 0.0024805963 0.0024805963
780 -6155.851 0 0.012015856 -1.7079649e-11 96.935492 -0.025 0 0 0 0.0016666667 -0.00011750039 1.4724756e-07 2.6085857e-05 -2.0026427e-05 0.0017841671 0.0017841671
790 -6155.851 0 0.012432647 -5.7454545e-10 96.935489 -0.025 0 0 0 0.0016666667 -2.6583326e-05 -5.8164597e-08 -0.00024192986 -2.0721078e-05 0.00169325 0.00169325
800 -6155.851 0 0.012864332 1.1612045e-09 96.935494 -0.025 0 0 0 0.0016666667 -0.00013922996 -7.3129958e-08 0.00017322782 -2.1440553e-05 0.0018058966 0.0018058966
810 -6155.851 0 0.013534631 -1.599629e-09 96.935497 -0.025 0 0 0 0.0016666667 0.00021713244 2.0110132e-07 -0.00011691578 -2.2557718e-05 0.0014495342 0.0014495342
820 -6155.851 0 0.014473048 1.4920287e-09 96.935488 -0.025 0 0 0 0.0016666667 0.00072740903 -2.2264896e-07 -0.00025826088 -2.4121746e-05 0.00093925764 0.00093925764
830 -6155.851 0 0.015814165 9.9540852e-10 96.935488 -0.025 0 0 0 0.0016666667 -0.00020150428 -1.4648382e-07 5.1213137e-05 -2.6356941e-05 0.0018681709 0.0018681709
840 -6155.851 0 0.017960316 -3.6691752e-09 96.935483 -0.025 0 0 0 0.0016666667 0.00095321447 6.0691053e-07 0.00078150564 -2.993386e-05 0.0007134522 0.0007134522
850 -6155.851 0 0.020433235 1.5826068e-09 96.935477 -0.025 0 0 0 0.0016666667 0.0035255313 -2.7216094e-07 -0.0011364529 -3.4055392e-05 -0.0018588646 -0.0018588646
860 -6155.851 0 0.023085812 3.1475892e-09 96.935486 -0.025 0 0 0 0.0016666667 0.01015645 -5.3450364e-07 -0.00055909791 -3.8476354e-05 -0.0084897836 -0.0084897836
870 -6155.851 0 0.027552884 -1.0798686e-08 96.935526 -0.025 0 0 0 0.0016666667 0.016481473 2.2189423e-06 0.0016007847 -4.5921473e-05 -0.014814807 -0.014814807
880 -6155.8511 0 0.055457179 -1.535611e-08 96.935606 -0.025 0 0 0 0.0016666667 0.013469024 1.8368724e-06 0.007644777 -9.2428631e-05 -0.011802357 -0.011802357
890 -6155.8511 0 0.070355074 3.8023025e-09 96.93559 -0.025 0 0 0 0.0016666667 0.0045123223 -1.0894883e-06 0.0012650095 -0.00011725846 -0.0028456556 -0.0028456556
900 -6155.8511 0 0.071239511 -9.5003883e-11 96.935566 -0.025 0 0 0 0.0016666667 0.0041482123 5.3052778e-08 0.0013631978 -0.00011873252 -0.0024815456 -0.0024815456
910 -6155.8511 0 0.071770633 1.2925244e-09 96.935508 -0.025 0 0 0 0.0016666667 0.0041066236 3.455464e-07 -4.7637007e-05 -0.00011961772 -0.0024399569 -0.0024399569
920 -6155.8511 0 0.07241886 -3.7163732e-10 96.935444 -0.025 0 0 0 0.0016666667 0.0043614531 -4.0071843e-07 -0.0020847574 -0.0001206981 -0.0026947864 -0.0026947864
930 -6155.8511 0 0.08035653 -8.2019055e-09 96.935169 -0.025 0 0 0 0.0016666667 0.0030840679 -1.6577238e-06 -0.0028722541 -0.00013392755 -0.0014174012 -0.0014174012
940 -6155.8511 0 0.10233759 1.4658533e-09 96.934738 -0.025 0 0 0 0.0016666667 0.0030986023 6.3718151e-07 0.0075147368 -0.00017056265 -0.0014319357 -0.0014319357
950 -6155.8511 0 0.1091589 4.8592844e-10 96.934799 -0.025 0 0 0 0.0016666667 0.0019854702 -1.4318185e-07 0.012415464 -0.00018193149 -0.00031880356 -0.00031880356
960 -6155.8511 0 0.12158268 2.8258211e-09 96.935015 -0.025 0 0 0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591
970 -6155.8511 0 0.12403838 -1.3425882e-09 96.935054 -0.025 0 0 0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05
972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
Loop time of 17.0323 on 4 procs for 271 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.8510194 -6155.85111851 -6155.85111851
Force two-norm initial, final = 0.000910877 0.000855978
Force max component initial, final = 9.24024e-05 8.83791e-05
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 271 553
Pair time (%) = 4.08135 (23.9625)
Neigh time (%) = 0 (0)
Comm time (%) = 0.286546 (1.68237)
Outpt time (%) = 0.265996 (1.56172)
Other time (%) = 12.3984 (72.7934)
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 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
973 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
Loop time of 0.277973 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85111851 -6155.85111851 -6155.85111851
Force two-norm initial, final = 0.000855978 0.000855978
Force max component initial, final = 8.83791e-05 8.83791e-05
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0595517 (21.4235)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00425941 (1.53231)
Outpt time (%) = 0 (0)
Other time (%) = 0.214162 (77.0441)
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
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable u equal c_CM[1]
variable uz equal c_CM[3]
# variable F equal f_AtC[5]
# variable Fz equal f_AtC[7]
variable F equal c_RSUM[1]
variable Fz equal c_RSUM[3]
variable R equal $F-$C*$b
variable R equal -0.00010577487498249815213-$C*$b
variable R equal -0.00010577487498249815213--0.025000000000000001388*$b
variable R equal -0.00010577487498249815213--0.025000000000000001388*0.066666666666666665741
variable Rz equal ${Fz}-$C*$a
variable Rz equal 0.0025842016931355718881-$C*$a
variable Rz equal 0.0025842016931355718881--0.025000000000000001388*$a
variable Rz equal 0.0025842016931355718881--0.025000000000000001388*0
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal -0.00010577487498249815213*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal -0.00010577487498249815213*90*${Lfree}*${Lfree}/3./$u
variable EI equal -0.00010577487498249815213*90*90*${Lfree}/3./$u
variable EI equal -0.00010577487498249815213*90*90*90/3./$u
variable EI equal -0.00010577487498249815213*90*90*90/3./0.12405404654784669971
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal -207.1943264731270915*${eV2J}*${A2m}
variable EI equal -207.1943264731270915*1.6021764600000000642e-19*${A2m}
variable EI equal -207.1943264731270915*1.6021764600000000642e-19*1.0000000000000000364e-10
#print "flexural rigidity ${EI} [Nm^2] NOTE z force"
print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}"
>> V 0.066666666666666665741 0 F -0.00010577487498249815213 0.0025842016931355718881 u 0.12405404654784669971 96.935053768033569099 c -0.0027777777777777778838 phi 0 EI -3.3196187252079907596e-27 R 0.0015608917916841685402 0.0025842016931355718881
next i
jump SELF loop_i
variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (4-1)*${Vg}/(${ng}-1)/${Lx}
variable b equal (4-1)*0.10000000000000000555/(${ng}-1)/${Lx}
variable b equal (4-1)*0.10000000000000000555/(4-1)/${Lx}
variable b equal (4-1)*0.10000000000000000555/(4-1)/1
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.10000000000000001943 0 $a 0
fix_modify AtC fix electric_potential all linear 0 0 0 0.10000000000000001943 0 0 0
ATC: created function : 0 + 0.1(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
#minimize 0 0 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
973 -6155.8512 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846
977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
Loop time of 0.638204 on 4 procs for 4 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85122189 -6155.85122188 -6155.85122188
Force two-norm initial, final = 0.000891466 0.000702795
Force max component initial, final = 0.000104825 6.49275e-05
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 4 19
Pair time (%) = 0.147569 (23.1225)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0103859 (1.62737)
Outpt time (%) = 0 (0)
Other time (%) = 0.480249 (75.2501)
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 100000 100000
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
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 = 55.3135 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] RSUM[1]
977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
978 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
Loop time of 0.28216 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6155.85122188 -6155.85122188 -6155.85122188
Force two-norm initial, final = 0.000702795 0.000702795
Force max component initial, final = 6.49275e-05 6.49275e-05
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0597659 (21.1816)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00443769 (1.57275)
Outpt time (%) = 0 (0)
Other time (%) = 0.217956 (77.2457)
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
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable u equal c_CM[1]
variable uz equal c_CM[3]
# variable F equal f_AtC[5]
# variable Fz equal f_AtC[7]
variable F equal c_RSUM[1]
variable Fz equal c_RSUM[3]
variable R equal $F-$C*$b
variable R equal 0.00077379508410631867108-$C*$b
variable R equal 0.00077379508410631867108--0.025000000000000001388*$b
variable R equal 0.00077379508410631867108--0.025000000000000001388*0.10000000000000001943
variable Rz equal ${Fz}-$C*$a
variable Rz equal 0.0026622076933775122923-$C*$a
variable Rz equal 0.0026622076933775122923--0.025000000000000001388*$a
variable Rz equal 0.0026622076933775122923--0.025000000000000001388*0
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0.00077379508410631867108*${Lfree}*${Lfree}*${Lfree}/3./$u
variable EI equal 0.00077379508410631867108*90*${Lfree}*${Lfree}/3./$u
variable EI equal 0.00077379508410631867108*90*90*${Lfree}/3./$u
variable EI equal 0.00077379508410631867108*90*90*90/3./$u
variable EI equal 0.00077379508410631867108*90*90*90/3./0.12406087903930071437
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal 1515.6446326506320474*${eV2J}*${A2m}
variable EI equal 1515.6446326506320474*1.6021764600000000642e-19*${A2m}
variable EI equal 1515.6446326506320474*1.6021764600000000642e-19*1.0000000000000000364e-10
#print "flexural rigidity ${EI} [Nm^2] NOTE z force"
print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}"
>> V 0.10000000000000001943 0 F 0.00077379508410631867108 0.0026622076933775122923 u 0.12406087903930071437 96.935055022011525239 c -0.0027777777777777778838 phi 0 EI 2.4283301521581904147e-26 R 0.0032737950841063190484 0.0026622076933775122923
next i
jump SELF loop_i
|
