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basis 3017 1 & basis 3018 1 & basis 3019 1 & basis 3020 1 & basis 3021 1 & basis 3022 1 & basis 3023 1 & basis 3024 1 & basis 3025 1 & basis 3026 1 & basis 3027 1 & basis 3028 1 & basis 3029 1 & basis 3030 1 & basis 3031 1 & basis 3032 1 & basis 3033 1 & basis 3034 1 & basis 3035 1 & basis 3036 1 & basis 3037 1 & basis 3038 1 & basis 3039 1 & basis 3040 1 & basis 3041 1 & basis 3042 1 & basis 3043 1 & basis 3044 1 & basis 3045 1 & basis 3046 1 & basis 3047 1 & basis 3048 1 & basis 3049 1 & basis 3050 1 & basis 3051 1 & basis 3052 1 & basis 3053 1 & basis 3054 1 & basis 3055 1 & basis 3056 1 & basis 3057 1 & basis 3058 1 & basis 3059 1 & basis 3060 1 & basis 3061 1 & basis 3062 1 & basis 3063 1 & basis 3064 1 & basis 3065 1 & basis 3066 1 & basis 3067 1 & basis 3068 1 & basis 3069 1 & basis 3070 1 & basis 3071 1 & basis 3072 1 & basis 3073 1 & basis 3074 1 & basis 3075 1 & basis 3076 1 & basis 3077 1 & basis 3078 1 & basis 3079 1 & basis 3080 1 & basis 3081 1 & basis 3082 1 & basis 3083 1 & basis 3084 1 & basis 3085 1 & basis 3086 1 & basis 3087 1 & basis 3088 1 & basis 3089 1 & basis 3090 1 & basis 3091 1 & basis 3092 1 & basis 3093 1 & basis 3094 1 & basis 3095 1 & basis 3096 1 & basis 3097 1 & basis 3098 1 & basis 3099 1 & basis 3100 1 & basis 3101 1 & basis 3102 1 & basis 3103 1 & basis 3104 1 & basis 3105 1 & basis 3106 1 & basis 3107 1 & basis 3108 1 & basis 3109 1 & basis 3110 1 & basis 3111 1 & basis 3112 1 & basis 3113 1 & basis 3114 1 & basis 3115 1 & basis 3116 1 & basis 3117 1 & basis 3118 1 & basis 3119 1 & basis 3120 1 & basis 3121 1 & basis 3122 1 & basis 3123 1 & basis 3124 1 & basis 3125 1 & basis 3126 1 & basis 3127 1 & basis 3128 1 & basis 3129 1 & basis 3130 1 & basis 3131 1 & basis 3132 1 & basis 3133 1 & basis 3134 1 & basis 3135 1 & basis 3136 1 & basis 3137 1 & basis 3138 1 & basis 3139 1 & basis 3140 1 & basis 3141 1 & basis 3142 1 & basis 3143 1 & basis 3144 1 & basis 3145 1 & basis 3146 1 & basis 3147 1 & basis 3148 1 & basis 3149 1 & basis 3150 1 & basis 3151 1 & basis 3152 1 & basis 3153 1 & basis 3154 1 & basis 3155 1 & basis 3156 1 & basis 3157 1 & basis 3158 1 & basis 3159 1 & basis 3160 1 & basis 3161 1 & basis 3162 1 & basis 3163 1 & basis 3164 1 & basis 3165 1 & basis 3166 1 & basis 3167 1 & basis 3168 1 & basis 3169 1 & basis 3170 1 & basis 3171 1 & basis 3172 1 & basis 3173 1 & basis 3174 1 & basis 3175 1 & basis 3176 1 & basis 3177 1 & basis 3178 1 & basis 3179 1 & basis 3180 1 & basis 3181 1 & basis 3182 1 & basis 3183 1 & basis 3184 1 & basis 3185 1 & basis 3186 1 & basis 3187 1 & basis 3188 1 & basis 3189 1 & basis 3190 1 & basis 3191 1 & basis 3192 1 & basis 3193 1 & basis 3194 1 & basis 3195 1 & basis 3196 1 & basis 3197 1 & basis 3198 1 & basis 3199 1 & basis 3200 1 & basis 3201 1 & basis 3202 1 & basis 3203 1 & basis 3204 1 & basis 3205 1 & basis 3206 1 & basis 3207 1 & basis 3208 1 & basis 3209 1 & basis 3210 1 & basis 3211 1 & basis 3212 1 & basis 3213 1 & basis 3214 1 & basis 3215 1 & basis 3216 1 & basis 3217 1 & basis 3218 1 & basis 3219 1 & basis 3220 1 & basis 3221 1 & basis 3222 1 & basis 3223 1 & basis 3224 1 & basis 3225 1 & basis 3226 1 & basis 3227 1 & basis 3228 1 & basis 3229 1 & basis 3230 1 & basis 3231 1 & basis 3232 1 & basis 3233 1 & basis 3234 1 & basis 3235 1 & basis 3236 1 & basis 3237 1 & basis 3238 1 & basis 3239 1 & basis 3240 1 & basis 3241 1 & basis 3242 1 & basis 3243 1 & basis 3244 1 & basis 3245 1 & basis 3246 1 & basis 3247 1 & basis 3248 1 & basis 3249 1 & basis 3250 1 & basis 3251 1 & basis 3252 1 & basis 3253 1 & basis 3254 1 & basis 3255 1 & basis 3256 1 & basis 3257 1 & basis 3258 1 & basis 3259 1 & basis 3260 1 & basis 3261 1 & basis 3262 1 & basis 3263 1 & basis 3264 1 & basis 3265 1 & basis 3266 1 & basis 3267 1 & basis 3268 1 #--------------Input data (structure)-------------------------------- #read_data hBN.lammps # either in ASCII text or a gzipped text file(.gz as a suffix) #Turn on the pairwise and bonded interactions #Needed for the pair style tersoff #newton on #Turns on both bonded and non-bonded interactions (if two secified: first, for bonded and second is for non-bonded) # ---------- Define Interatomic Potential --------------------- pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000 pair_coeff * * rebo CH.airebo NULL C pair_coeff * * ilp/graphene/hbn BNCH.ILP C C mass 1 12.01 mass 2 12.01 #neighbor 0.3 bin # Every few time steps rebuild the neighbor list (skin thickness) , binning #neigh_modify every 1 delay 0 check yes # Checks every time steps (whether any atom has gone beyond) #write_dump all atom dump_relaxExp.Before compute eng all pe/atom compute eatoms all reduce sum c_eng # ---------- Run Minimization --------------------- reset_timestep 0 # # # fix 1 all box/relax iso 0.0 vmax 0.00 thermo 10 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms min_style cg #dump 1 all custom 1 dump.relax.* id type mass xu yu z #dump dumpMovie all movie 10 movie.avi type type size 640 480 # dump l all custom 1 dump.minimization id type x y z ix iy iz #dump dumpPositions all atom 100 dump.atom minimize 1e-25 1e-25 5000 10000 # #dump dynaphopy all custom 500 trajectory.lammpstrj x y z #dump_modify dynaphopy sort id #write_dump all pe atom dump_relaxExp.After # # #running the simulation print "All done!"