CNT package

The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.

examples/USER/cnt/README

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+=== CNT examples ===
+===============================
+
+The files in this folder provide examples of using the CNT 
+mesoscopic force field (USER-CN).
+
+Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu
+
+
+"bundle" is an example with a single bundle composed of 7 nanotubes. 
+
+"system" is an example with a film composed of 396 200-nm-long 
+  nanotubes (79596 nodes).
+  
+

examples/USER/cnt/bundle.in

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+newton          on
+log             cnt.log
+echo            both
+units           metal
+lattice         sc 1.0
+boundary        fs fs p
+neighbor        1.0 bin
+neigh_modify    every 5 delay 0 check yes
+
+atom_style      cnt
+#               cut, path, BendingMode, TPMType
+pair_style      cnt/tpm 45.0 ../../../potentials/CNT_10_10 0 0
+read_data       bundle.init
+pair_coeff      * *
+
+velocity        all create 6000.0 2019
+timestep        0.005
+fix             1 all nve
+#fix             1 all nvt temp 3000.0 3000.0 1.0
+thermo_modify   flush yes
+thermo          10
+reset_timestep  0
+
+compute         Es all cnt/Es
+compute         Eb all cnt/Eb
+compute         Et all cnt/Et
+compute         Ek all ke/atom
+compute         Es_tot all cnt/Es_tot
+compute         Eb_tot all cnt/Eb_tot
+compute         Et_tot all cnt/Et_tot
+compute         Ep_tot all pe
+compute         Ek_tot all ke
+variable        time_ equal time
+variable        Ep_ equal c_Ep_tot
+variable        Ek_ equal c_Ek_tot
+variable        Etot_ equal v_Ek_+v_Ep_
+variable        Es_ equal c_Es_tot
+variable        Eb_ equal c_Eb_tot
+variable        Et_ equal c_Et_tot
+
+dump            out_dump all custom 50 config.dump id type x y z c_Es c_Eb c_Et c_Ek ix iy iz
+fix             out_info all print 10 "${time_} ${Etot_} ${Ek_} ${Ep_} ${Es_} ${Eb_} ${Et_}" file "E.txt" screen no
+
+run             10000
+write_data      system.data

examples/USER/cnt/bundle.init

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+
+
+77 atoms
+
+1 atom types
+
+-143.89 143.89 xlo xhi
+-143.89 143.89 ylo yhi
+0 220 zlo zhi
+
+Masses
+
+1 1.0
+
+Atoms
+
+1 1 1 11 2 5860.43 6.785 20 0 0 0 0 0 0 0
+2 1 1 1 3 5860.43 6.785 20 0 0 0 20 0 0 0
+3 1 1 2 4 5860.43 6.785 20 0 0 0 40 0 0 0
+4 1 1 3 5 5860.43 6.785 20 0 0 0 60 0 0 0
+5 1 1 4 6 5860.43 6.785 20 0 0 0 80 0 0 0
+6 1 1 5 7 5860.43 6.785 20 0 0 0 100 0 0 0
+7 1 1 6 8 5860.43 6.785 20 0 0 0 120 0 0 0
+8 1 1 7 9 5860.43 6.785 20 0 0 0 140 0 0 0
+9 1 1 8 10 5860.43 6.785 20 0 0 0 160 0 0 0
+10 1 1 9 11 5860.43 6.785 20 0 0 0 180 0 0 0
+11 1 1 10 1 5860.43 6.785 20 0 0 0 200 0 0 0
+12 2 1 22 13 5860.43 6.785 20 0 16.6992 0 0 0 0 0
+13 2 1 12 14 5860.43 6.785 20 0 16.6992 0 20 0 0 0
+14 2 1 13 15 5860.43 6.785 20 0 16.6992 0 40 0 0 0
+15 2 1 14 16 5860.43 6.785 20 0 16.6992 0 60 0 0 0
+16 2 1 15 17 5860.43 6.785 20 0 16.6992 0 80 0 0 0
+17 2 1 16 18 5860.43 6.785 20 0 16.6992 0 100 0 0 0
+18 2 1 17 19 5860.43 6.785 20 0 16.6992 0 120 0 0 0
+19 2 1 18 20 5860.43 6.785 20 0 16.6992 0 140 0 0 0
+20 2 1 19 21 5860.43 6.785 20 0 16.6992 0 160 0 0 0
+21 2 1 20 22 5860.43 6.785 20 0 16.6992 0 180 0 0 0
+22 2 1 21 12 5860.43 6.785 20 0 16.6992 0 200 0 0 0
+23 3 1 33 24 5860.43 6.785 20 0 8.3496 14.4619 0 0 0 0
+24 3 1 23 25 5860.43 6.785 20 0 8.3496 14.4619 20 0 0 0
+25 3 1 24 26 5860.43 6.785 20 0 8.3496 14.4619 40 0 0 0
+26 3 1 25 27 5860.43 6.785 20 0 8.3496 14.4619 60 0 0 0
+27 3 1 26 28 5860.43 6.785 20 0 8.3496 14.4619 80 0 0 0
+28 3 1 27 29 5860.43 6.785 20 0 8.3496 14.4619 100 0 0 0
+29 3 1 28 30 5860.43 6.785 20 0 8.3496 14.4619 120 0 0 0
+30 3 1 29 31 5860.43 6.785 20 0 8.3496 14.4619 140 0 0 0
+31 3 1 30 32 5860.43 6.785 20 0 8.3496 14.4619 160 0 0 0
+32 3 1 31 33 5860.43 6.785 20 0 8.3496 14.4619 180 0 0 0
+33 3 1 32 23 5860.43 6.785 20 0 8.3496 14.4619 200 0 0 0
+34 4 1 44 35 5860.43 6.785 20 0 -8.3496 14.4619 0 0 0 0
+35 4 1 34 36 5860.43 6.785 20 0 -8.3496 14.4619 20 0 0 0
+36 4 1 35 37 5860.43 6.785 20 0 -8.3496 14.4619 40 0 0 0
+37 4 1 36 38 5860.43 6.785 20 0 -8.3496 14.4619 60 0 0 0
+38 4 1 37 39 5860.43 6.785 20 0 -8.3496 14.4619 80 0 0 0
+39 4 1 38 40 5860.43 6.785 20 0 -8.3496 14.4619 100 0 0 0
+40 4 1 39 41 5860.43 6.785 20 0 -8.3496 14.4619 120 0 0 0
+41 4 1 40 42 5860.43 6.785 20 0 -8.3496 14.4619 140 0 0 0
+42 4 1 41 43 5860.43 6.785 20 0 -8.3496 14.4619 160 0 0 0
+43 4 1 42 44 5860.43 6.785 20 0 -8.3496 14.4619 180 0 0 0
+44 4 1 43 34 5860.43 6.785 20 0 -8.3496 14.4619 200 0 0 0
+45 5 1 55 46 5860.43 6.785 20 0 -16.6992 0 0 0 0 0
+46 5 1 45 47 5860.43 6.785 20 0 -16.6992 0 20 0 0 0
+47 5 1 46 48 5860.43 6.785 20 0 -16.6992 0 40 0 0 0
+48 5 1 47 49 5860.43 6.785 20 0 -16.6992 0 60 0 0 0
+49 5 1 48 50 5860.43 6.785 20 0 -16.6992 0 80 0 0 0
+50 5 1 49 51 5860.43 6.785 20 0 -16.6992 0 100 0 0 0
+51 5 1 50 52 5860.43 6.785 20 0 -16.6992 0 120 0 0 0
+52 5 1 51 53 5860.43 6.785 20 0 -16.6992 0 140 0 0 0
+53 5 1 52 54 5860.43 6.785 20 0 -16.6992 0 160 0 0 0
+54 5 1 53 55 5860.43 6.785 20 0 -16.6992 0 180 0 0 0
+55 5 1 54 45 5860.43 6.785 20 0 -16.6992 0 200 0 0 0
+56 6 1 66 57 5860.43 6.785 20 0 -8.3496 -14.4619 0 0 0 0
+57 6 1 56 58 5860.43 6.785 20 0 -8.3496 -14.4619 20 0 0 0
+58 6 1 57 59 5860.43 6.785 20 0 -8.3496 -14.4619 40 0 0 0
+59 6 1 58 60 5860.43 6.785 20 0 -8.3496 -14.4619 60 0 0 0
+60 6 1 59 61 5860.43 6.785 20 0 -8.3496 -14.4619 80 0 0 0
+61 6 1 60 62 5860.43 6.785 20 0 -8.3496 -14.4619 100 0 0 0
+62 6 1 61 63 5860.43 6.785 20 0 -8.3496 -14.4619 120 0 0 0
+63 6 1 62 64 5860.43 6.785 20 0 -8.3496 -14.4619 140 0 0 0
+64 6 1 63 65 5860.43 6.785 20 0 -8.3496 -14.4619 160 0 0 0
+65 6 1 64 66 5860.43 6.785 20 0 -8.3496 -14.4619 180 0 0 0
+66 6 1 65 56 5860.43 6.785 20 0 -8.3496 -14.4619 200 0 0 0
+67 7 1 77 68 5860.43 6.785 20 0 8.3496 -14.4619 0 0 0 0
+68 7 1 67 69 5860.43 6.785 20 0 8.3496 -14.4619 20 0 0 0
+69 7 1 68 70 5860.43 6.785 20 0 8.3496 -14.4619 40 0 0 0
+70 7 1 69 71 5860.43 6.785 20 0 8.3496 -14.4619 60 0 0 0
+71 7 1 70 72 5860.43 6.785 20 0 8.3496 -14.4619 80 0 0 0
+72 7 1 71 73 5860.43 6.785 20 0 8.3496 -14.4619 100 0 0 0
+73 7 1 72 74 5860.43 6.785 20 0 8.3496 -14.4619 120 0 0 0
+74 7 1 73 75 5860.43 6.785 20 0 8.3496 -14.4619 140 0 0 0
+75 7 1 74 76 5860.43 6.785 20 0 8.3496 -14.4619 160 0 0 0
+76 7 1 75 77 5860.43 6.785 20 0 8.3496 -14.4619 180 0 0 0
+77 7 1 76 67 5860.43 6.785 20 0 8.3496 -14.4619 200 0 0 0

examples/USER/cnt/system.in

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+newton          on
+log             cnt.log
+echo            both
+units           metal
+lattice         sc 1.0
+boundary        p p fs
+neighbor        1.0 bin
+neigh_modify    every 5 delay 0 check yes
+
+atom_style      cnt
+#               cut, path, BendingMode, TPMType
+pair_style      cnt/tpm 25.0 ../../../potentials/CNT_10_10 0 0
+read_data       system.init
+pair_coeff      * *
+
+velocity        all create 600.0 2019
+timestep        0.010
+fix             1 all nve
+#fix             1 all nvt temp 300.0 300.0 1.0
+thermo_modify   flush yes
+thermo          10
+reset_timestep  0
+
+compute         Es all cnt/Es
+compute         Eb all cnt/Eb
+compute         Et all cnt/Et
+compute         Ek all ke/atom
+compute         Es_tot all cnt/Es_tot
+compute         Eb_tot all cnt/Eb_tot
+compute         Et_tot all cnt/Et_tot
+compute         Ep_tot all pe
+compute         Ek_tot all ke
+variable        time_ equal time
+variable        Ep_ equal c_Ep_tot
+variable        Ek_ equal c_Ek_tot
+variable        Etot_ equal v_Ek_+v_Ep_
+variable        Es_ equal c_Es_tot
+variable        Eb_ equal c_Eb_tot
+variable        Et_ equal c_Et_tot
+
+dump            out_dump all custom 50 config_E.dump id type x y z c_Es c_Eb c_Et c_Ek ix iy iz
+fix             out_info all print 10 "${time_} ${Etot_} ${Ek_} ${Ep_} ${Es_} ${Eb_} ${Et_}" file "E.txt" screen no
+
+run             50
+write_data      system_E.data