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Invalid attribute in dump custom commandÎÊÌâÇóÖú ÒÑÓÐ1È˲ÎÓë
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±¾È˱ÏÒµÉè¼Æ×ö½çÃæÁ¦Ñ§ÐÔÄÜÄ£Ä⣬ʹÓúò»³ÓîºÍÕÅÐÂÆ½ÀÏʦ±àдµÄ¡¶²ÄÁÏ¿ÆÑ§Ó빤³ÌÖеļÆËã»úÓ¦Óá·Ñ§Ï°LAMMPS¡£ Á·Ï°Àý5-3 Cu¾§ÌåÀÉì¹ý³ÌµÄ·Ö×Ó¶¯Á¦Ñ§Ä£Äâʱ£¬³öÏÖÁËInvalid attributeÎÊÌâ¡£²é¿´ÁËmanualÖÐdumpÃüÁîûÓз¢ÏÖÎÊÌâ¡£ Èç¹û°ÑdumpɾÁ˳ÌÐò¾Í³öÏÖInvalid Syntax in variable formula´íÎó Çó¸÷λ´óÉñ³é¿Õ°ï¸öæ¿´¿´~~~ # ------------------------ INITIALIZATION ---------------------------- units metal atom_style atomic boundary p p p # ----------------------- ATOM DEFINITION ---------------------------- variable a equal 3.615 lattice fcc $a region mybox block 0 10 0 6 0 6 create_box 1 mybox create_atoms 1 box # ------------------------ FORCE FIELDS ------------------------------ pair_style eam pair_coeff 1 1 Cu_u3.eam # ------------------------- SETTINGS --------------------------------- timestep 0.001 thermo 200 thermo_style custom step temp pe vol lx ly lz press velocity all create 300 72437 dist gaussian fix 1 all npt temp 300 300 0.5 iso 0 0 0.8 drag 1.0 run 3000 unfix 1 variable L equal lx variable L0 equal $L reset_timestep 0 fix npt all npt temp 300 300 0.5 y 0 0 0.8 z 0 0 0.8 drag 1.0 fix def all deform 1 x erate 0.005 units box remap x variable ss equal (lx-${L0}/)/${L0} variable p1 equal v_ss variable p11 equal -pxx variable p22 equal -pyy variable p33 equal -pzz compute p all pe/atom compute cs all centro/atom fcc compute s all stress/atom NULL thermo 1000 thermo_style custom step temp v_ss v_p11 v_p22 v_p33 pe etotal lx press dump 1 all cfg 200 cu * .cfg mass type xs ys zs id c_p c_cs c_s[1] c_s[2] c_s[3] dump_modify 1 element Cu fix pp all print 100 "${p1} ${p11} ${p22} ${p33}" file ex3_ss.txt screen no run 200 |
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