read_restart restart.tensile2.asilica kspace_style ewald 0.00001 pair_style hybrid/overlay coul/long 8 table bitmap 18 pair_coeff * * coul/long pair_coeff 1 1 table lj24_6bks_bitmap_sio2_full.txt sisi pair_coeff 1 2 table lj24_6bks_bitmap_sio2_full.txt sio pair_coeff 2 2 table lj24_6bks_bitmap_sio2_full.txt oo replicate 3 1 1 variable density equal "(mass(all)*1.660538783162730) / (vol)" print "initial density: \${density}" neighbor 10 bin neigh_modify every 1 delay 0 check yes compute new all temp velocity all create 300 5248432 temp new # setup reset_timestep 0 timestep 0.001 thermo 50 thermo_style custom step pe lx ly lz pxx pyy pzz temp press v_density cpuremain run 10000 upto variable density equal "(mass(all)*1.660538783162730) / (vol)" print "initial density: \${density}" # Store final cell length for strain calculations variable tmp equal "lx" variable L0 equal \${tmp} variable tmp equal "ly" variable L1 equal \${tmp} print "Initial x Length, L0: \${L0}" print "Initial y Length, L1: \${L1}" ###################################### # DEFORMATION #reset_timestep 0 fix 1 all nvt temp 300.0 300.0 0.1 drag 2 variable srate equal 1.0e10 variable srate1 equal "v_srate / 1.0e12" # second into picosecond conversion fix 2 all deform 1 x erate \${srate1} units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable strain equal "(lx - v_L0)/v_L0" variable strain1 equal "(ly - v_L1)/v_L1" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" variable p5 equal "v_strain1" fix def1 all print 50 "\${p1} \${p2} \${p3} \${p4} \${p5}" file Si_tensile_50_reference.def1.txt screen no compute rdf1 all rdf 10000 1 2 2 1 fix rdff all ave/time 100 1 100 c_rdf1[*] file rdf_tensile.rdf mode vector dump 1 all custom 1000 ./dump/*.custom_silica_tensile id type x y z dump_modify 1 sort id dump 2 all atom 1000 ./dump/*.atom_silica_tensile dump_modify 2 sort id #dump 3 all image 100 ./dump/imagepart_silica.*.ppm mass type view 0 0 size 5390 4490 box no 0.004 zoom 1.3 adiam 1.1 #dump_modify 3 pad 4 #dump_modify 3 backcolor white run 70000 variable natoms equal "count(all)" print "Number of atoms = \${natoms};" write_restart restart.posttensile.asilica ###################################### # SIMULATION DONE print "All done"