diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/breakable-bonds/input.lammps b/docs/inputs/level1/breaking-a-carbon-nanotube/breakable-bonds/input.lammps index 6fcd153c..8936faa5 100644 --- a/docs/inputs/level1/breaking-a-carbon-nanotube/breakable-bonds/input.lammps +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/breakable-bonds/input.lammps @@ -33,9 +33,9 @@ fix myber carbon_mid temp/berendsen ${T} ${T} 0.1 fix_modify myber temp Tmid fix mysf1 carbon_bot setforce 0 0 0 -fix mysf2 carbon_top setforce NULL NULL 0 +fix mysf2 carbon_top setforce 0 0 0 velocity carbon_bot set 0 0 0 -velocity carbon_top set NULL NULL 0 +velocity carbon_top set 0 0 0 variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z) fix at1 all ave/time 10 10 100 v_L file output_cnt_length.dat @@ -49,5 +49,5 @@ timestep 0.0005 run 5000 # 0.15 A/ps = 15 m/s -velocity carbon_top set NULL NULL 0.15 +velocity carbon_top set 0 0 0.15 run 280000 diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/CH.airebo b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/CH.airebo new file mode 100644 index 00000000..c8907719 --- /dev/null +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/CH.airebo @@ -0,0 +1,37595 @@ +# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000) +# AIREBO Brenner/Stuart potential +# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, +# "A reactive potential for hydrocarbons with intermolecular interactions", +# J. Chem. Phys. 112 (2000) 6472-6486. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960832605 Q_CC +0.3407757282257080 Q_CH +0.370 Q_HH +4.746539060659529 alpha_CC +4.102549828548784 alpha_CH +3.536 alpha_HH +10953.54416216992 A_CC +149.940987228812 A_CH +31.6731 A_HH +12388.79197798375 BIJc_CC1 +17.56740646508968 BIJc_CC2 +30.71493208065162 BIJc_CC3 +32.35518665873256 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +28.2297 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.720452312717397 Beta_CC1 +1.433213249951261 Beta_CC2 +1.382691250599169 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.708 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 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48.503803 +695 1 5.099893 -0.925494 49.843685 +696 1 5.162323 0.464617 50.111664 +697 1 4.669892 -2.248901 45.824036 +698 1 5.099893 -0.925494 46.09201 +699 1 5.162323 -0.464617 47.431896 +700 1 5.099893 0.925494 47.69987 diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/input.lammps b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/input.lammps new file mode 100644 index 00000000..eed4e02d --- /dev/null +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/breakable-bonds/input.lammps @@ -0,0 +1,71 @@ +# Initialisation +variable T equal 300 + +units metal +atom_style atomic +boundary p p p +pair_style airebo 2.5 1 1 + +read_data cnt_atom.data +pair_coeff * * CH.airebo C + +change_box all x final -40 40 y final -40 40 z final -60 60 + +group carbon_atoms type 1 +variable carbon_xcm equal -1*xcm(carbon_atoms,x) +variable carbon_ycm equal -1*xcm(carbon_atoms,y) +variable carbon_zcm equal -1*xcm(carbon_atoms,z) +displace_atoms carbon_atoms move ${carbon_xcm} ${carbon_ycm} ${carbon_zcm} + +variable zmax equal bound(carbon_atoms,zmax)-0.5 +variable zmin equal bound(carbon_atoms,zmin)+0.5 +region rtop block INF INF INF INF ${zmax} INF +region rbot block INF INF INF INF INF ${zmin} +region rmid block INF INF INF INF ${zmin} ${zmax} +group carbon_top region rtop +group carbon_bot region rbot +group carbon_mid region rmid + +velocity carbon_mid create ${T} 48455 mom yes rot yes +fix mynve all nve +compute Tmid carbon_mid temp +fix myber carbon_mid temp/berendsen ${T} ${T} 0.1 +fix_modify myber temp Tmid + +fix mysf1 carbon_bot setforce 0 0 0 +fix mysf2 carbon_top setforce 0 0 0 +velocity carbon_bot set 0 0 0 +velocity carbon_top set 0 0 0 + +# evaluate strain +variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z) +variable strain equal 100*(v_L-${L})/${L} # in % +fix at1 all ave/time 10 10 100 v_strain file output_cnt_strain.dat + +# evaluate stress +variable kcal_to_joule equal 4184 +variable Na equal 6.022e23 +variable Atom equal 1e-10 +variable pi equal 3.14159 +variable f_total_kcal equal f_mysf1[1]-f_mysf2[1] # kcal/mol/A +variable f_total_newton equal v_f_total_kcal*${kcal_to_joule}/${Na}/${Atom} +variable rad equal 5.2e-10 # radius of the nanotubeub m +variable dC equal 3.4e-10 # effective diameter of the carbon atom +variable A equal ${pi}*${rad}*${dC} # surface area in m2 +variable s_total equal v_f_total_newton/${A} # stress in Pascal + +fix at2 all ave/time 10 10 100 f_mysf1[1] f_mysf2[1] file output_cnt_stress.dat + +dump mydmp all atom 1000 dump.lammpstrj + +thermo 100 +thermo_modify temp Tmid + +timestep 0.0005 +run 5000 + +# 0.15 A/ps = 15 m/s +velocity carbon_top set 0 0 0.15 +velocity carbon_bot set 0 0 -0.15 + +run 150000 diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/cnt_molecular.data b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/cnt_molecular.data new file mode 100644 index 00000000..73b4c5b7 --- /dev/null +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/cnt_molecular.data @@ -0,0 +1,8529 @@ +LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v1.7 on Fri Aug 04 11:29:35 CEST 2023 + 700 atoms + 1035 bonds + 2040 angles + 4030 dihedrals + 670 impropers + 1 atom types + 1 bond types + 1 angle types + 1 dihedral types + 1 improper types + -40.000000 40.000000 xlo xhi + -40.000000 40.000000 ylo yhi + -12.130411 67.869589 zlo zhi + +# Pair Coeffs +# +# 1 CA + +# Bond Coeffs +# +# 1 CA-CA + +# Angle Coeffs +# +# 1 CA-CA-CA + +# Dihedral Coeffs +# +# 1 CA-CA-CA-CA + +# Improper Coeffs +# +# 1 CA-CA-CA-CA + + Masses + + 1 12.010700 # CA + + Atoms # molecular + +1 1 1 5.162323 0.464617 8.843235 # CA CNT +2 2 1 4.852682 1.821242 9.111212 # CA CNT +3 3 1 4.669892 2.248901 10.451096 # CA CNT +4 4 1 3.903312 3.410221 10.719072 # CA CNT +5 5 1 5.099893 0.925494 6.431444 # CA CNT +6 6 1 4.669892 2.248901 6.699420 # CA CNT +7 7 1 4.449502 2.658454 8.039305 # CA CNT +8 8 1 3.581908 3.746382 8.307281 # CA CNT +9 9 1 3.231665 4.052381 9.647165 # CA CNT +10 10 1 2.037123 4.766086 9.915142 # CA CNT +11 11 1 4.996402 1.378919 4.019652 # CA CNT +12 12 1 4.449502 2.658454 4.287629 # CA CNT +13 13 1 4.193288 3.046602 5.627513 # CA CNT +14 14 1 3.231665 4.052381 5.895490 # CA CNT +15 15 1 2.855403 4.325751 7.235374 # CA CNT +16 16 1 1.601694 4.929506 7.503351 # CA CNT +17 17 1 1.153368 5.053236 8.843235 # CA CNT +18 18 1 -0.232543 5.177970 9.111212 # CA CNT +19 19 1 -0.695756 5.136280 10.451096 # CA CNT +20 20 1 -2.037123 4.766086 10.719072 # CA CNT +21 21 1 5.183189 0.000000 0.000000 # CA CNT +22 22 1 4.996402 1.378919 0.267977 # CA CNT +23 23 1 4.852682 1.821242 1.607861 # CA CNT +24 24 1 4.193288 3.046602 1.875838 # CA CNT +25 25 1 3.903312 3.410221 3.215722 # CA CNT +26 26 1 2.855403 4.325751 3.483699 # CA CNT +27 27 1 2.456151 4.564293 4.823583 # CA CNT +28 28 1 1.153368 5.053236 5.091559 # CA CNT +29 29 1 0.695756 5.136280 6.431444 # CA CNT +30 30 1 -0.695756 5.136280 6.699420 # CA CNT +31 31 1 -1.153368 5.053236 8.039305 # CA CNT +32 32 1 -2.456151 4.564293 8.307281 # CA CNT +33 33 1 -2.855403 4.325751 9.647165 # CA CNT +34 34 1 -3.903312 3.410221 9.915142 # CA CNT +35 35 1 3.581908 3.746382 0.803930 # CA CNT +36 36 1 2.456151 4.564293 1.071907 # CA CNT +37 37 1 2.037123 4.766086 2.411791 # CA CNT +38 38 1 0.695756 5.136280 2.679768 # CA CNT +39 39 1 0.232543 5.177970 4.019652 # CA CNT +40 40 1 -1.153368 5.053236 4.287629 # CA CNT +41 41 1 -1.601694 4.929506 5.627513 # CA CNT +42 42 1 -2.855403 4.325751 5.895490 # CA CNT +43 43 1 -3.231665 4.052381 7.235374 # CA CNT +44 44 1 -4.193288 3.046602 7.503351 # CA CNT +45 45 1 -4.449502 2.658454 8.843235 # CA CNT +46 46 1 -4.996402 1.378919 9.111212 # CA CNT +47 47 1 -5.099893 0.925494 10.451096 # CA CNT +48 48 1 -5.162323 -0.464617 10.719072 # CA CNT +49 49 1 1.601694 4.929506 0.000000 # CA CNT +50 50 1 0.232543 5.177970 0.267977 # CA CNT +51 51 1 -0.232543 5.177970 1.607861 # CA CNT +52 52 1 -1.601694 4.929506 1.875838 # CA CNT +53 53 1 -2.037123 4.766086 3.215722 # CA CNT +54 54 1 -3.231665 4.052381 3.483699 # CA CNT +55 55 1 -3.581908 3.746382 4.823583 # CA CNT +56 56 1 -4.449502 2.658454 5.091559 # CA CNT +57 57 1 -4.669892 2.248901 6.431444 # CA CNT +58 58 1 -5.099893 0.925494 6.699420 # CA CNT +59 59 1 -5.162323 0.464617 8.039305 # CA CNT +60 60 1 -5.099893 -0.925494 8.307281 # CA CNT +61 61 1 -4.996402 -1.378919 9.647165 # CA CNT +62 62 1 -4.449502 -2.658454 9.915142 # CA CNT +63 63 1 -2.456151 4.564293 0.803930 # CA CNT +64 64 1 -3.581908 3.746382 1.071907 # CA CNT +65 65 1 -3.903312 3.410221 2.411791 # CA CNT +66 66 1 -4.669892 2.248901 2.679768 # CA CNT +67 67 1 -4.852682 1.821242 4.019652 # CA CNT +68 68 1 -5.162323 0.464617 4.287629 # CA CNT +69 69 1 -5.183189 0.000000 5.627513 # CA CNT +70 70 1 -4.996402 -1.378919 5.895490 # CA CNT +71 71 1 -4.852682 -1.821242 7.235374 # CA CNT +72 72 1 -4.193288 -3.046602 7.503351 # CA CNT +73 73 1 -3.903312 -3.410221 8.843235 # CA CNT +74 74 1 -2.855403 -4.325751 9.111212 # CA CNT +75 75 1 -2.456151 -4.564293 10.451096 # CA CNT +76 76 1 -1.153368 -5.053236 10.719072 # CA CNT +77 77 1 -4.193288 3.046602 0.000000 # CA CNT +78 78 1 -4.852682 1.821242 0.267977 # CA CNT +79 79 1 -4.996402 1.378919 1.607861 # CA CNT +80 80 1 -5.183189 0.000000 1.875838 # CA CNT +81 81 1 -5.162323 -0.464617 3.215722 # CA CNT +82 82 1 -4.852682 -1.821242 3.483699 # CA CNT +83 83 1 -4.669892 -2.248901 4.823583 # CA CNT +84 84 1 -3.903312 -3.410221 5.091559 # CA CNT +85 85 1 -3.581908 -3.746382 6.431444 # CA CNT +86 86 1 -2.456151 -4.564293 6.699420 # CA CNT +87 87 1 -2.037123 -4.766086 8.039305 # CA CNT +88 88 1 -0.695756 -5.136280 8.307281 # CA CNT +89 89 1 -0.232543 -5.177970 9.647165 # CA CNT +90 90 1 1.153368 -5.053236 9.915142 # CA CNT +91 91 1 -5.099893 -0.925494 0.803930 # CA CNT +92 92 1 -4.669892 -2.248901 1.071907 # CA CNT +93 93 1 -4.449502 -2.658454 2.411791 # CA CNT +94 94 1 -3.581908 -3.746382 2.679768 # CA CNT +95 95 1 -3.231665 -4.052381 4.019652 # CA CNT +96 96 1 -2.037123 -4.766086 4.287629 # CA CNT +97 97 1 -1.601694 -4.929506 5.627513 # CA CNT +98 98 1 -0.232543 -5.177970 5.895490 # CA CNT +99 99 1 0.232543 -5.177970 7.235374 # CA CNT +100 100 1 1.601694 -4.929506 7.503351 # CA CNT +101 101 1 2.037123 -4.766086 8.843235 # CA CNT +102 102 1 3.231665 -4.052381 9.111212 # CA CNT +103 103 1 3.581908 -3.746382 10.451096 # CA CNT +104 104 1 4.449502 -2.658454 10.719072 # CA CNT +105 105 1 -4.193288 -3.046602 0.000000 # CA CNT +106 106 1 -3.231665 -4.052381 0.267977 # CA CNT +107 107 1 -2.855403 -4.325751 1.607861 # CA CNT +108 108 1 -1.601694 -4.929506 1.875838 # CA CNT +109 109 1 -1.153368 -5.053236 3.215722 # CA CNT +110 110 1 0.232543 -5.177970 3.483699 # CA CNT +111 111 1 0.695756 -5.136280 4.823583 # CA CNT +112 112 1 2.037123 -4.766086 5.091559 # CA CNT +113 113 1 2.456151 -4.564293 6.431444 # CA CNT +114 114 1 3.581908 -3.746382 6.699420 # CA CNT +115 115 1 3.903312 -3.410221 8.039305 # CA CNT +116 116 1 4.669892 -2.248901 8.307281 # CA CNT +117 117 1 4.852682 -1.821242 9.647165 # CA CNT +118 118 1 5.162323 -0.464617 9.915142 # CA CNT +119 119 1 -0.695756 -5.136280 0.803930 # CA CNT +120 120 1 0.695756 -5.136280 1.071907 # CA CNT +121 121 1 1.153368 -5.053236 2.411791 # CA CNT +122 122 1 2.456151 -4.564293 2.679768 # CA CNT +123 123 1 2.855403 -4.325751 4.019652 # CA CNT +124 124 1 3.903312 -3.410221 4.287629 # CA CNT +125 125 1 4.193288 -3.046602 5.627513 # CA CNT +126 126 1 4.852682 -1.821242 5.895490 # CA CNT +127 127 1 4.996402 -1.378919 7.235374 # CA CNT +128 128 1 5.183189 -0.000000 7.503351 # CA CNT +129 129 1 1.601694 -4.929506 0.000000 # CA CNT +130 130 1 2.855403 -4.325751 0.267977 # CA CNT +131 131 1 3.231665 -4.052381 1.607861 # CA CNT +132 132 1 4.193288 -3.046602 1.875838 # CA CNT +133 133 1 4.449502 -2.658454 3.215722 # CA CNT +134 134 1 4.996402 -1.378919 3.483699 # CA CNT +135 135 1 5.099893 -0.925494 4.823583 # CA CNT +136 136 1 5.162323 0.464617 5.091559 # CA CNT +137 137 1 4.669892 -2.248901 0.803930 # CA CNT +138 138 1 5.099893 -0.925494 1.071907 # CA CNT +139 139 1 5.162323 -0.464617 2.411791 # CA CNT +140 140 1 5.099893 0.925494 2.679768 # CA CNT +141 141 1 5.162323 0.464617 20.098261 # CA CNT +142 142 1 4.852682 1.821242 20.366238 # CA CNT +143 143 1 4.669892 2.248901 21.706121 # CA CNT +144 144 1 3.903312 3.410221 21.974098 # CA CNT +145 145 1 5.099893 0.925494 17.686470 # CA CNT +146 146 1 4.669892 2.248901 17.954447 # CA CNT +147 147 1 4.449502 2.658454 19.294331 # CA CNT +148 148 1 3.581908 3.746382 19.562307 # CA CNT +149 149 1 3.231665 4.052381 20.902191 # CA CNT +150 150 1 2.037123 4.766086 21.170168 # CA CNT +151 151 1 4.996402 1.378919 15.274678 # CA CNT +152 152 1 4.449502 2.658454 15.542655 # CA CNT +153 153 1 4.193288 3.046602 16.882540 # CA CNT +154 154 1 3.231665 4.052381 17.150517 # CA CNT +155 155 1 2.855403 4.325751 18.490400 # CA CNT +156 156 1 1.601694 4.929506 18.758377 # CA CNT +157 157 1 1.153368 5.053236 20.098261 # CA CNT +158 158 1 -0.232543 5.177970 20.366238 # CA CNT +159 159 1 -0.695756 5.136280 21.706121 # CA CNT +160 160 1 -2.037123 4.766086 21.974098 # CA CNT +161 161 1 5.183189 0.000000 11.255026 # CA CNT +162 162 1 4.996402 1.378919 11.523003 # CA CNT +163 163 1 4.852682 1.821242 12.862887 # CA CNT +164 164 1 4.193288 3.046602 13.130864 # CA CNT +165 165 1 3.903312 3.410221 14.470748 # CA CNT +166 166 1 2.855403 4.325751 14.738725 # CA CNT +167 167 1 2.456151 4.564293 16.078609 # CA CNT +168 168 1 1.153368 5.053236 16.346586 # CA CNT +169 169 1 0.695756 5.136280 17.686470 # CA CNT +170 170 1 -0.695756 5.136280 17.954447 # CA CNT +171 171 1 -1.153368 5.053236 19.294331 # CA CNT +172 172 1 -2.456151 4.564293 19.562307 # CA CNT +173 173 1 -2.855403 4.325751 20.902191 # CA CNT +174 174 1 -3.903312 3.410221 21.170168 # CA CNT +175 175 1 3.581908 3.746382 12.058956 # CA CNT +176 176 1 2.456151 4.564293 12.326933 # CA CNT +177 177 1 2.037123 4.766086 13.666818 # CA CNT +178 178 1 0.695756 5.136280 13.934794 # CA CNT +179 179 1 0.232543 5.177970 15.274678 # CA CNT +180 180 1 -1.153368 5.053236 15.542655 # CA CNT +181 181 1 -1.601694 4.929506 16.882540 # CA CNT +182 182 1 -2.855403 4.325751 17.150517 # CA CNT +183 183 1 -3.231665 4.052381 18.490400 # CA CNT +184 184 1 -4.193288 3.046602 18.758377 # CA CNT +185 185 1 -4.449502 2.658454 20.098261 # CA CNT +186 186 1 -4.996402 1.378919 20.366238 # CA CNT +187 187 1 -5.099893 0.925494 21.706121 # CA CNT +188 188 1 -5.162323 -0.464617 21.974098 # CA CNT +189 189 1 1.601694 4.929506 11.255026 # CA CNT +190 190 1 0.232543 5.177970 11.523003 # CA CNT +191 191 1 -0.232543 5.177970 12.862887 # CA CNT +192 192 1 -1.601694 4.929506 13.130864 # CA CNT +193 193 1 -2.037123 4.766086 14.470748 # CA CNT +194 194 1 -3.231665 4.052381 14.738725 # CA CNT +195 195 1 -3.581908 3.746382 16.078609 # CA CNT +196 196 1 -4.449502 2.658454 16.346586 # CA CNT +197 197 1 -4.669892 2.248901 17.686470 # CA CNT +198 198 1 -5.099893 0.925494 17.954447 # CA CNT +199 199 1 -5.162323 0.464617 19.294331 # CA CNT +200 200 1 -5.099893 -0.925494 19.562307 # CA CNT +201 201 1 -4.996402 -1.378919 20.902191 # CA CNT +202 202 1 -4.449502 -2.658454 21.170168 # CA CNT +203 203 1 -2.456151 4.564293 12.058956 # CA CNT +204 204 1 -3.581908 3.746382 12.326933 # CA CNT +205 205 1 -3.903312 3.410221 13.666818 # CA CNT +206 206 1 -4.669892 2.248901 13.934794 # CA CNT +207 207 1 -4.852682 1.821242 15.274678 # CA CNT +208 208 1 -5.162323 0.464617 15.542655 # CA CNT +209 209 1 -5.183189 0.000000 16.882540 # CA CNT +210 210 1 -4.996402 -1.378919 17.150517 # CA CNT +211 211 1 -4.852682 -1.821242 18.490400 # CA CNT +212 212 1 -4.193288 -3.046602 18.758377 # CA CNT +213 213 1 -3.903312 -3.410221 20.098261 # CA CNT +214 214 1 -2.855403 -4.325751 20.366238 # CA CNT +215 215 1 -2.456151 -4.564293 21.706121 # CA CNT +216 216 1 -1.153368 -5.053236 21.974098 # CA CNT +217 217 1 -4.193288 3.046602 11.255026 # CA CNT +218 218 1 -4.852682 1.821242 11.523003 # CA CNT +219 219 1 -4.996402 1.378919 12.862887 # CA CNT +220 220 1 -5.183189 0.000000 13.130864 # CA CNT +221 221 1 -5.162323 -0.464617 14.470748 # CA CNT +222 222 1 -4.852682 -1.821242 14.738725 # CA CNT +223 223 1 -4.669892 -2.248901 16.078609 # CA CNT +224 224 1 -3.903312 -3.410221 16.346586 # CA CNT +225 225 1 -3.581908 -3.746382 17.686470 # CA CNT +226 226 1 -2.456151 -4.564293 17.954447 # CA CNT +227 227 1 -2.037123 -4.766086 19.294331 # CA CNT +228 228 1 -0.695756 -5.136280 19.562307 # CA CNT +229 229 1 -0.232543 -5.177970 20.902191 # CA CNT +230 230 1 1.153368 -5.053236 21.170168 # CA CNT +231 231 1 -5.099893 -0.925494 12.058956 # CA CNT +232 232 1 -4.669892 -2.248901 12.326933 # CA CNT +233 233 1 -4.449502 -2.658454 13.666818 # CA CNT +234 234 1 -3.581908 -3.746382 13.934794 # CA CNT +235 235 1 -3.231665 -4.052381 15.274678 # CA CNT +236 236 1 -2.037123 -4.766086 15.542655 # CA CNT +237 237 1 -1.601694 -4.929506 16.882540 # CA CNT +238 238 1 -0.232543 -5.177970 17.150517 # CA CNT +239 239 1 0.232543 -5.177970 18.490400 # CA CNT +240 240 1 1.601694 -4.929506 18.758377 # CA CNT +241 241 1 2.037123 -4.766086 20.098261 # CA CNT +242 242 1 3.231665 -4.052381 20.366238 # CA CNT +243 243 1 3.581908 -3.746382 21.706121 # CA CNT +244 244 1 4.449502 -2.658454 21.974098 # CA CNT +245 245 1 -4.193288 -3.046602 11.255026 # CA CNT +246 246 1 -3.231665 -4.052381 11.523003 # CA CNT +247 247 1 -2.855403 -4.325751 12.862887 # CA CNT +248 248 1 -1.601694 -4.929506 13.130864 # CA CNT +249 249 1 -1.153368 -5.053236 14.470748 # CA CNT +250 250 1 0.232543 -5.177970 14.738725 # CA CNT +251 251 1 0.695756 -5.136280 16.078609 # CA CNT +252 252 1 2.037123 -4.766086 16.346586 # CA CNT +253 253 1 2.456151 -4.564293 17.686470 # CA CNT +254 254 1 3.581908 -3.746382 17.954447 # CA CNT +255 255 1 3.903312 -3.410221 19.294331 # CA CNT +256 256 1 4.669892 -2.248901 19.562307 # CA CNT +257 257 1 4.852682 -1.821242 20.902191 # CA CNT +258 258 1 5.162323 -0.464617 21.170168 # CA CNT +259 259 1 -0.695756 -5.136280 12.058956 # CA CNT +260 260 1 0.695756 -5.136280 12.326933 # CA CNT +261 261 1 1.153368 -5.053236 13.666818 # CA CNT +262 262 1 2.456151 -4.564293 13.934794 # CA CNT +263 263 1 2.855403 -4.325751 15.274678 # CA CNT +264 264 1 3.903312 -3.410221 15.542655 # CA CNT +265 265 1 4.193288 -3.046602 16.882540 # CA CNT +266 266 1 4.852682 -1.821242 17.150517 # CA CNT +267 267 1 4.996402 -1.378919 18.490400 # CA CNT +268 268 1 5.183189 -0.000000 18.758377 # CA CNT +269 269 1 1.601694 -4.929506 11.255026 # CA CNT +270 270 1 2.855403 -4.325751 11.523003 # CA CNT +271 271 1 3.231665 -4.052381 12.862887 # CA CNT +272 272 1 4.193288 -3.046602 13.130864 # CA CNT +273 273 1 4.449502 -2.658454 14.470748 # CA CNT +274 274 1 4.996402 -1.378919 14.738725 # CA CNT +275 275 1 5.099893 -0.925494 16.078609 # CA CNT +276 276 1 5.162323 0.464617 16.346586 # CA CNT +277 277 1 4.669892 -2.248901 12.058956 # CA CNT +278 278 1 5.099893 -0.925494 12.326933 # CA CNT +279 279 1 5.162323 -0.464617 13.666818 # CA CNT +280 280 1 5.099893 0.925494 13.934794 # CA CNT +281 281 1 5.162323 0.464617 31.353287 # CA CNT +282 282 1 4.852682 1.821242 31.621264 # CA CNT +283 283 1 4.669892 2.248901 32.961147 # CA CNT +284 284 1 3.903312 3.410221 33.229126 # CA CNT +285 285 1 5.099893 0.925494 28.941496 # CA CNT +286 286 1 4.669892 2.248901 29.209473 # CA CNT +287 287 1 4.449502 2.658454 30.549356 # CA CNT +288 288 1 3.581908 3.746382 30.817333 # CA CNT +289 289 1 3.231665 4.052381 32.157219 # CA CNT +290 290 1 2.037123 4.766086 32.425194 # CA CNT +291 291 1 4.996402 1.378919 26.529705 # CA CNT +292 292 1 4.449502 2.658454 26.797682 # CA CNT +293 293 1 4.193288 3.046602 28.137566 # CA CNT +294 294 1 3.231665 4.052381 28.405542 # CA CNT +295 295 1 2.855403 4.325751 29.745426 # CA CNT +296 296 1 1.601694 4.929506 30.013403 # CA CNT +297 297 1 1.153368 5.053236 31.353287 # CA CNT +298 298 1 -0.232543 5.177970 31.621264 # CA CNT +299 299 1 -0.695756 5.136280 32.961147 # CA CNT +300 300 1 -2.037123 4.766086 33.229126 # CA CNT +301 301 1 5.183189 0.000000 22.510052 # CA CNT 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index 00000000..bc6882d2 --- /dev/null +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/input.lammps @@ -0,0 +1,80 @@ + +# Initialisation + +variable T equal 300 + +units real +atom_style molecular +boundary f f f +pair_style lj/cut 14 + +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style harmonic + +special_bonds lj 0.0 0.0 0.5 + +read_data cnt_molecular.data +include parm.lammps + +group carbon_atoms type 1 +variable carbon_xcm equal -1*xcm(carbon_atoms,x) +variable carbon_ycm equal -1*xcm(carbon_atoms,y) +variable carbon_zcm equal -1*xcm(carbon_atoms,z) +displace_atoms carbon_atoms move ${carbon_xcm} ${carbon_ycm} ${carbon_zcm} + +change_box all x final -40 40 y final -40 40 z final -40 40 + +variable zmax equal bound(carbon_atoms,zmax)-0.5 +variable zmin equal bound(carbon_atoms,zmin)+0.5 +region rtop block INF INF INF INF ${zmax} INF +region rbot block INF INF INF INF INF ${zmin} +region rmid block INF INF INF INF ${zmin} ${zmax} +group carbon_top region rtop +group carbon_bot region rbot +group carbon_mid region rmid + +velocity carbon_mid create ${T} 48455 mom yes rot yes +fix mynve all nve +compute Tmid carbon_mid temp +fix myber carbon_mid temp/berendsen ${T} ${T} 100 +fix_modify myber temp Tmid +timestep 1.0 + +fix mysf1 carbon_top setforce 0 0 0 +fix mysf2 carbon_bot setforce 0 0 0 +velocity carbon_top set 0 0 0 +velocity carbon_bot set 0 0 0 + +# evaluate strain +variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z) +variable strain equal 100*(v_L-${L})/${L} # in % +fix at1 all ave/time 10 10 100 v_strain file output_cnt_strain.dat + +# evaluate stress +variable kcal_to_joule equal 4184 +variable Na equal 6.022e23 +variable Atom equal 1e-10 +variable pi equal 3.14159 +variable f_total_kcal equal f_mysf1[1]-f_mysf2[1] # kcal/mol/A +variable f_total_newton equal v_f_total_kcal*${kcal_to_joule}/${Na}/${Atom} +variable rad equal 5.2e-10 # radius of the nanotubeub m +variable dC equal 3.4e-10 # effective diameter of the carbon atom +variable A equal ${pi}*${rad}*${dC} # surface area in m2 +variable s_total equal v_f_total_newton/${A} # stress in Pascal + +fix at2 all ave/time 10 10 100 f_mysf1[1] f_mysf2[1] file output_cnt_stress.dat + +dump mydmp all atom 1000 dump.lammpstrj + +thermo 100 +thermo_modify temp Tmid + +run 5000 + +# 0.00015 A/fs = 15 m/s +velocity carbon_top set 0 0 0.15 +velocity carbon_bot set 0 0 -0.15 + +run 150000 diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/parm.lammps b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/parm.lammps new file mode 100644 index 00000000..21c12cf5 --- /dev/null +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/exercises/stress-strain/unbreakable-bonds/parm.lammps @@ -0,0 +1,5 @@ +pair_coeff 1 1 0.066047 3.4 +bond_coeff 1 469 1.4 +angle_coeff 1 63 120 +dihedral_coeff 1 0 7.25 0 0 +improper_coeff 1 5 180 diff --git a/docs/inputs/level1/breaking-a-carbon-nanotube/unbreakable-bonds/input.lammps b/docs/inputs/level1/breaking-a-carbon-nanotube/unbreakable-bonds/input.lammps index 8821e774..e5ae1e7c 100644 --- a/docs/inputs/level1/breaking-a-carbon-nanotube/unbreakable-bonds/input.lammps +++ b/docs/inputs/level1/breaking-a-carbon-nanotube/unbreakable-bonds/input.lammps @@ -41,10 +41,10 @@ compute Tmid carbon_mid temp fix myber carbon_mid temp/berendsen ${T} ${T} 100 fix_modify myber temp Tmid -fix mysf1 carbon_top setforce 0 NULL 0 -fix mysf2 carbon_bot setforce 0 NULL 0 -velocity carbon_top set 0 NULL 0 -velocity carbon_bot set 0 NULL 0 +fix mysf1 carbon_top setforce 0 0 0 +fix mysf2 carbon_bot setforce 0 0 0 +velocity carbon_top set 0 0 0 +velocity carbon_bot set 0 0 0 variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z) fix at1 all ave/time 10 10 100 v_L file output_cnt_length.dat @@ -60,6 +60,6 @@ timestep 1.0 run 5000 # 2*0.0005 A/fs = 0.001 A/fs = 100 m/s -velocity carbon_top set NULL NULL 0.0005 -velocity carbon_bot set NULL NULL -0.0005 +velocity carbon_top set 0 0 0.0005 +velocity carbon_bot set 0 0 -0.0005 run 10000 diff --git a/docs/sphinx/source/tutorials/level1/breaking-a-carbon-nanotube.rst b/docs/sphinx/source/tutorials/level1/breaking-a-carbon-nanotube.rst index 508b5e7a..1ff71118 100644 --- a/docs/sphinx/source/tutorials/level1/breaking-a-carbon-nanotube.rst +++ b/docs/sphinx/source/tutorials/level1/breaking-a-carbon-nanotube.rst @@ -611,8 +611,8 @@ Finalize au run .. code-block:: lammps # 2*0.0005 A/fs = 0.001 A/fs = 100 m/s - velocity carbon_top set NULL NULL 0.0005 - velocity carbon_bot set NULL NULL -0.0005 + velocity carbon_top set 0 0 0.0005 + velocity carbon_bot set 0 0 -0.0005 run 10000 .. container:: justify @@ -844,16 +844,15 @@ Start the simulation .. container:: justify First, as an equilibration step, let us set the velocity to 0 - for the atoms of both edges. Let us fully constrain the bottom edge, - and constrain the top edge only along the *z* direction. + for the atoms of both edges. Let us fully constrain the edges. Add the following lines to LAMMPS: .. code-block:: lammps fix mysf1 carbon_bot setforce 0 0 0 - fix mysf2 carbon_top setforce NULL NULL 0 + fix mysf2 carbon_top setforce 0 0 0 velocity carbon_bot set 0 0 0 - velocity carbon_top set NULL NULL 0 + velocity carbon_top set 0 0 0 variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z) fix at1 all ave/time 10 10 100 v_L file output_cnt_length.dat @@ -905,7 +904,7 @@ Launch the deformation .. code-block:: lammps # 0.15 A/ps = 15 m/s - velocity carbon_top set NULL NULL 0.15 + velocity carbon_top set 0 0 0.15 run 280000 .. container:: justify