#DEFORMING AT CONSTANT TRUE-STRAIN-RATE #DRIVING TRUE-STRESS vs TRUE-STRAIN PLOTS for SIMPLE COMPRESSION/TENSION PLANE STRAIN COMPRESSION/TENSION ############################################################################################################################# ####### INITIALIZATION ######## dimension 3 processors 12 4 4 log log.txt units metal boundary p p p atom_style atomic #read_restart ../250000.restart read_data ../Relaxed300K.data timestep 0.002 pair_style eam pair_coeff * * ../Au_u3.eam variable thk equal "5" ####### LOADING AT CONSTANT ENG-STRAIN-RATE of 4e8 AT SIMPLE TENSION & SIMPLE COMPRESSION ####### #fix 222 all dt/reset 1 NULL 0.005 0.1 units box #run 0 variable tmp equal "lx" variable L0 equal ${tmp} variable tmp equal "lz" variable Lz0 equal ${tmp} variable tmp equal "lx" variable Lx0 equal ${tmp} variable tmp equal "ly" variable Ly0 equal ${tmp} variable tmp equal "xlo" variable xo equal ${tmp} variable tmp equal "ylo" variable yo equal ${tmp} variable tmp equal "zlo" variable zo equal ${tmp} variable tmp equal "xhi" variable xi equal ${tmp} variable tmp equal "yhi" variable yi equal ${tmp} variable tmp equal "zhi" variable zi equal ${tmp} variable xc equal ${xo}+${Lx0}/2 variable yc equal ${yo}+${Ly0}/2 variable xt0 equal ${xc}-${thk} variable xti equal ${xc}+${thk} ### compute setting compute 2 all stress/atom NULL compute sxx all reduce sum c_2[1] compute syy all reduce sum c_2[2] compute szz all reduce sum c_2[3] compute sxy all reduce sum c_2[4] compute sxz all reduce sum c_2[5] compute syz all reduce sum c_2[6] #compute vol all smd/vol ### output setting variable stressz2 equal c_szz*1.0e-4/(${Lx0}*${Ly0}*${Lz0}) fix 10 all ave/time 1 1000 1000 v_stressz2 variable stressx2 equal c_sxx*1.0e-4/(${Lx0}*${Ly0}*${Lz0}) fix 11 all ave/time 1 1000 1000 v_stressx2 variable stressy2 equal c_syy*1.0e-4/(${Lx0}*${Ly0}*${Lz0}) fix 12 all ave/time 1 1000 1000 v_stressy2 dump 1 all cfg 10000 dump.*.cfg mass type xs ys zs id c_2[1] c_2[2] c_2[3] c_2[4] c_2[5] c_2[6] dump_modify 1 element "Au" dump_modify 1 sort id ### deformation variable srate equal "-3e8" variable tunit equal "1e-12" variable Rate equal ${srate}*${tunit} variable final_estrain equal "0.7" variable tsp equal "0.005" variable run_step equal (-${final_estrain})/(${Rate}*${tsp}) print "should run ${run_step} steps" variable estrain equal (lx-${L0})/${L0} variable tstrain equal ln(v_estrain+1) variable strainx equal -v_estrain variable stressx equal 1*pxx*1.0e-4 fix 4 all deform 1 x erate ${Rate} remap x fix 5 all print 200 "${strainx} ${stressx}" file strain.txt #fix 88 all langevin 300.0 300.0 0.5 456789 #fix 89 all nph y 0.0 0.0 1.0 z 0.0 0.0 1.0 fix 88 all npt temp 300.0 300.0 0.01 y 0 0 0.1 z 0 0 0.1 #fix 88 all nvt temp 1.0 1.0 50.0 thermo 1000 thermo_style custom step elapsed dt time atoms temp press pe ke etotal xlo xhi ylo yhi zlo zhi lx ly lz pxx pyy pzz pxy pxz pyz v_estrain v_tstrain f_10 f_11 f_12 ### #run ${run_step} run 480000