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Myprayert木虫 (正式写手)
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[求助]
各位大神看看这个脚本哪里错了，十分感谢 已有2人参与
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###################################### # Input file for dislocation nucleation in single crystal Al # Mark Tschopp, July 2010 # lmp_exe < Al_SC_100.in ###################################### ###################################### # INITIALIZATION units metal dimension 3 boundary p p p atom_style atomic ###################################### # ATOM BUILD lattice fcc 4.05 region whole block 0 10 0 10 0 10 create_box 1 whole region sc block INF INF INF INF INF INF units box lattice fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 region sc variable natoms equal "count(all)" print "# of atoms are: ${natoms}" ###################################### # INTERATOMIC POTENTIAL pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al # Define computes required compute csym all centro/atom ###################################### # EQUILIBRATION reset_timestep 0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt 300 300 1 xyz 0 0 1 drag 1 # Set thermo output thermo 100 thermo_style custom step lx ly lz press pxx pyy pzz pe temp # Run for at least 10 picosecond (assuming 1 fs timestep) run 10000 unfix 1 # Store final cell length for strain calculations variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ###################################### # DEFORMATION reset_timestep 0 fix 1 all npt 300 300 1 aniso NULL NULL 0 0 0 0 1 drag 1 variable srate equal 1.0e9 variable srate1 equal "v_srate / 1.0e12" fix 2 all deform 1 x erate ${srate1} units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_SC_100.def1.txt screen no # Dump coordinates to file (for void size calculations) dump 1 all custom 2500 dump.* x y z c_csym # Display thermo thermo 100 thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press run 150000 ###################################### # SIMULATION DONE print "All done" |
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