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update

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iafoss
2020-05-18 17:28:48 -04:00
parent be93ef7b20
commit e26be18b1e
66 changed files with 3277 additions and 3532 deletions
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10
examples/USER/mesont/in.bundle
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@ -1,3 +1,4 @@
processors 1 1 *
newton on
units metal
lattice sc 1.0
@ -7,7 +8,7 @@ neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 45.0 ../../../potentials/CNT_10_10 0 0
pair_style mesont/tpm 45.0 ../../../potentials/MESONT-TABTP_10_10.xrs 0 0
read_data data.bundle
pair_coeff * *
@ -22,11 +23,8 @@ compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
compute Es_tot all mesont estretch_tot
compute Eb_tot all mesont ebend_tot
compute Et_tot all mesont etube_tot
thermo_style custom step time temp etotal ke pe c_Es_tot c_Eb_tot c_Et_tot
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 100
run 100