nb_kernel202_ia32_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,125 行 · 第 1/5 页
S
2,125 行
movapd xmm3, [esp + nb202_ixO] movapd xmm4, [esp + nb202_iyO] movapd xmm5, [esp + nb202_izO] subpd xmm0, [esp + nb202_jxO] subpd xmm1, [esp + nb202_jyO] subpd xmm2, [esp + nb202_jzO] subpd xmm3, [esp + nb202_jxH1] subpd xmm4, [esp + nb202_jyH1] subpd xmm5, [esp + nb202_jzH1] movapd [esp + nb202_dxOO], xmm0 movapd [esp + nb202_dyOO], xmm1 movapd [esp + nb202_dzOO], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb202_dxOH1], xmm3 movapd [esp + nb202_dyOH1], xmm4 movapd [esp + nb202_dzOH1], xmm5 mulpd xmm3, xmm3 mulpd xmm4, xmm4 mulpd xmm5, xmm5 addpd xmm0, xmm1 addpd xmm0, xmm2 addpd xmm3, xmm4 addpd xmm3, xmm5 movapd [esp + nb202_rsqOO], xmm0 movapd [esp + nb202_rsqOH1], xmm3 movapd xmm0, [esp + nb202_ixO] movapd xmm1, [esp + nb202_iyO] movapd xmm2, [esp + nb202_izO] movapd xmm3, [esp + nb202_ixH1] movapd xmm4, [esp + nb202_iyH1] movapd xmm5, [esp + nb202_izH1] subpd xmm0, [esp + nb202_jxH2] subpd xmm1, [esp + nb202_jyH2] subpd xmm2, [esp + nb202_jzH2] subpd xmm3, [esp + nb202_jxO] subpd xmm4, [esp + nb202_jyO] subpd xmm5, [esp + nb202_jzO] movapd [esp + nb202_dxOH2], xmm0 movapd [esp + nb202_dyOH2], xmm1 movapd [esp + nb202_dzOH2], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb202_dxH1O], xmm3 movapd [esp + nb202_dyH1O], xmm4 movapd [esp + nb202_dzH1O], xmm5 mulpd xmm3, xmm3 mulpd xmm4, xmm4 mulpd xmm5, xmm5 addpd xmm0, xmm1 addpd xmm0, xmm2 addpd xmm3, xmm4 addpd xmm3, xmm5 movapd [esp + nb202_rsqOH2], xmm0 movapd [esp + nb202_rsqH1O], xmm3 movapd xmm0, [esp + nb202_ixH1] movapd xmm1, [esp + nb202_iyH1] movapd xmm2, [esp + nb202_izH1] movapd xmm3, [esp + nb202_ixH1] movapd xmm4, [esp + nb202_iyH1] movapd xmm5, [esp + nb202_izH1] subpd xmm0, [esp + nb202_jxH1] subpd xmm1, [esp + nb202_jyH1] subpd xmm2, [esp + nb202_jzH1] subpd xmm3, [esp + nb202_jxH2] subpd xmm4, [esp + nb202_jyH2] subpd xmm5, [esp + nb202_jzH2] movapd [esp + nb202_dxH1H1], xmm0 movapd [esp + nb202_dyH1H1], xmm1 movapd [esp + nb202_dzH1H1], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb202_dxH1H2], xmm3 movapd [esp + nb202_dyH1H2], xmm4 movapd [esp + nb202_dzH1H2], xmm5 mulpd xmm3, xmm3 mulpd xmm4, xmm4 mulpd xmm5, xmm5 addpd xmm0, xmm1 addpd xmm0, xmm2 addpd xmm3, xmm4 addpd xmm3, xmm5 movapd [esp + nb202_rsqH1H1], xmm0 movapd [esp + nb202_rsqH1H2], xmm3 movapd xmm0, [esp + nb202_ixH2] movapd xmm1, [esp + nb202_iyH2] movapd xmm2, [esp + nb202_izH2] movapd xmm3, [esp + nb202_ixH2] movapd xmm4, [esp + nb202_iyH2] movapd xmm5, [esp + nb202_izH2] subpd xmm0, [esp + nb202_jxO] subpd xmm1, [esp + nb202_jyO] subpd xmm2, [esp + nb202_jzO] subpd xmm3, [esp + nb202_jxH1] subpd xmm4, [esp + nb202_jyH1] subpd xmm5, [esp + nb202_jzH1] movapd [esp + nb202_dxH2O], xmm0 movapd [esp + nb202_dyH2O], xmm1 movapd [esp + nb202_dzH2O], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb202_dxH2H1], xmm3 movapd [esp + nb202_dyH2H1], xmm4 movapd [esp + nb202_dzH2H1], xmm5 mulpd xmm3, xmm3 mulpd xmm4, xmm4 mulpd xmm5, xmm5 addpd xmm0, xmm1 addpd xmm0, xmm2 addpd xmm4, xmm3 addpd xmm4, xmm5 movapd [esp + nb202_rsqH2O], xmm0 movapd [esp + nb202_rsqH2H1], xmm4 movapd xmm0, [esp + nb202_ixH2] movapd xmm1, [esp + nb202_iyH2] movapd xmm2, [esp + nb202_izH2] subpd xmm0, [esp + nb202_jxH2] subpd xmm1, [esp + nb202_jyH2] subpd xmm2, [esp + nb202_jzH2] movapd [esp + nb202_dxH2H2], xmm0 movapd [esp + nb202_dyH2H2], xmm1 movapd [esp + nb202_dzH2H2], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 addpd xmm0, xmm1 addpd xmm0, xmm2 movapd [esp + nb202_rsqH2H2], xmm0 ;# start doing invsqrt use rsq values in xmm0, xmm4 cvtpd2ps xmm1, xmm0 cvtpd2ps xmm5, xmm4 rsqrtps xmm1, xmm1 rsqrtps xmm5, xmm5 cvtps2pd xmm1, xmm1 cvtps2pd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulpd xmm1, xmm1 ;# luA*luA mulpd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulpd xmm1, xmm0 ;# rsqA*luA*luA mulpd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subpd xmm3, xmm1 ;# 3-rsqA*luA*luA subpd xmm7, xmm5 ;# 3-rsqB*luB*luB mulpd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm3, [esp + nb202_half] ;# iter1 mulpd xmm7, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulpd xmm3, xmm3 ;# luA*luA mulpd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulpd xmm3, xmm0 ;# rsqA*luA*luA mulpd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subpd xmm1, xmm3 ;# 3-rsqA*luA*luA subpd xmm5, xmm7 ;# 3-rsqB*luB*luB mulpd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm1, [esp + nb202_half] ;# rinv mulpd xmm5, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvH2H2], xmm1 movapd [esp + nb202_rinvH2H1], xmm5 movapd xmm0, [esp + nb202_rsqOO] movapd xmm4, [esp + nb202_rsqOH1] cvtpd2ps xmm1, xmm0 cvtpd2ps xmm5, xmm4 rsqrtps xmm1, xmm1 rsqrtps xmm5, xmm5 cvtps2pd xmm1, xmm1 cvtps2pd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulpd xmm1, xmm1 ;# luA*luA mulpd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulpd xmm1, xmm0 ;# rsqA*luA*luA mulpd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subpd xmm3, xmm1 ;# 3-rsqA*luA*luA subpd xmm7, xmm5 ;# 3-rsqB*luB*luB mulpd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm3, [esp + nb202_half] ;# iter1 of mulpd xmm7, [esp + nb202_half] ;# iter1 of movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulpd xmm3, xmm3 ;# luA*luA mulpd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulpd xmm3, xmm0 ;# rsqA*luA*luA mulpd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subpd xmm1, xmm3 ;# 3-rsqA*luA*luA subpd xmm5, xmm7 ;# 3-rsqB*luB*luB mulpd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm1, [esp + nb202_half] ;# rinv mulpd xmm5, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvOO], xmm1 movapd [esp + nb202_rinvOH1], xmm5 movapd xmm0, [esp + nb202_rsqOH2] movapd xmm4, [esp + nb202_rsqH1O] cvtpd2ps xmm1, xmm0 cvtpd2ps xmm5, xmm4 rsqrtps xmm1, xmm1 rsqrtps xmm5, xmm5 cvtps2pd xmm1, xmm1 cvtps2pd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulpd xmm1, xmm1 ;# luA*luA mulpd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulpd xmm1, xmm0 ;# rsqA*luA*luA mulpd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subpd xmm3, xmm1 ;# 3-rsqA*luA*luA subpd xmm7, xmm5 ;# 3-rsqB*luB*luB mulpd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm3, [esp + nb202_half] ;# iter1 mulpd xmm7, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulpd xmm3, xmm3 ;# luA*luA mulpd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulpd xmm3, xmm0 ;# rsqA*luA*luA mulpd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subpd xmm1, xmm3 ;# 3-rsqA*luA*luA subpd xmm5, xmm7 ;# 3-rsqB*luB*luB mulpd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm1, [esp + nb202_half] ;# rinv mulpd xmm5, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvOH2], xmm1 movapd [esp + nb202_rinvH1O], xmm5 movapd xmm0, [esp + nb202_rsqH1H1] movapd xmm4, [esp + nb202_rsqH1H2] cvtpd2ps xmm1, xmm0 cvtpd2ps xmm5, xmm4 rsqrtps xmm1, xmm1 rsqrtps xmm5, xmm5 cvtps2pd xmm1, xmm1 cvtps2pd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulpd xmm1, xmm1 ;# luA*luA mulpd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulpd xmm1, xmm0 ;# rsqA*luA*luA mulpd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subpd xmm3, xmm1 ;# 3-rsqA*luA*luA subpd xmm7, xmm5 ;# 3-rsqB*luB*luB mulpd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm3, [esp + nb202_half] ;# iter1a mulpd xmm7, [esp + nb202_half] ;# iter1b movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulpd xmm3, xmm3 ;# luA*luA mulpd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulpd xmm3, xmm0 ;# rsqA*luA*luA mulpd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subpd xmm1, xmm3 ;# 3-rsqA*luA*luA subpd xmm5, xmm7 ;# 3-rsqB*luB*luB mulpd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulpd xmm1, [esp + nb202_half] ;# rinv mulpd xmm5, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvH1H1], xmm1 movapd [esp + nb202_rinvH1H2], xmm5 movapd xmm0, [esp + nb202_rsqH2O] cvtpd2ps xmm1, xmm0 rsqrtps xmm1, xmm1 cvtps2pd xmm1, xmm1 movapd xmm2, xmm1 ;# copy of luA mulpd xmm1, xmm1 ;# luA*luA movapd xmm3, [esp + nb202_three] mulpd xmm1, xmm0 ;# rsqA*luA*luA subpd xmm3, xmm1 ;# 3-rsqA*luA*luA mulpd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm3, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA mulpd xmm3, xmm3 ;# luA*luA movapd xmm1, [esp + nb202_three] mulpd xmm3, xmm0 ;# rsqA*luA*luA subpd xmm1, xmm3 ;# 3-rsqA*luA*luA mulpd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulpd xmm1, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvH2O], xmm1 ;# start with OO interaction movapd xmm0, [esp + nb202_rinvOO] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb202_krf] mulpd xmm0, xmm0 ;# rinvsq mulpd xmm5, [esp + nb202_rsqOO] ;# xmm5=krsq movapd xmm6, xmm5 addpd xmm6, xmm7 ;# xmm6=rinv+ krsq subpd xmm6, [esp + nb202_crf] mulpd xmm6, [esp + nb202_qqOO] ;# xmm6=voul=qq*(rinv+ krsq-crf) mulpd xmm5, [esp + nb202_two] subpd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulpd xmm7, [esp + nb202_qqOO] ;# xmm7 = coul part of fscal addpd xmm6, [esp + nb202_vctot] ;# local vctot summation variable mulpd xmm0, xmm7 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb202_dxOO] mulpd xmm1, [esp + nb202_dyOO] mulpd xmm2, [esp + nb202_dzOO] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 addpd xmm0, [esp + nb202_fixO] addpd xmm1, [esp + nb202_fiyO] addpd xmm2, [esp + nb202_fizO] movapd [esp + nb202_fjxO], xmm3 movapd [esp + nb202_fjyO], xmm4 movapd [esp + nb202_fjzO], xmm5 movapd [esp + nb202_fixO], xmm0 movapd [esp + nb202_fiyO], xmm1 movapd [esp + nb202_fizO], xmm2 ;# O-H1 interaction movapd xmm0, [esp + nb202_rinvOH1] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb202_krf] movapd xmm1, xmm0 mulpd xmm5, [esp + nb202_rsqOH1] ;# xmm5=krsq movapd xmm4, xmm5 addpd xmm4, xmm7 ;# xmm4=rinv+ krsq mulpd xmm0, xmm0 subpd xmm4, [esp + nb202_crf] mulpd xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulpd xmm5, [esp + nb202_two] subpd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulpd xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal addpd xmm6, xmm4 ;# add to local vctot mulpd xmm0, xmm7 ;# fsOH1 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb202_dxOH1] mulpd xmm1, [esp + nb202_dyOH1] mulpd xmm2, [esp + nb202_dzOH1] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 addpd xmm0, [esp + nb202_fixO] addpd xmm1, [esp + nb202_fiyO] addpd xmm2, [esp + nb202_fizO] movapd [esp + nb202_fjxH1], xmm3 movapd [esp + nb202_fjyH1], xmm4 movapd [esp + nb202_fjzH1], xmm5 movapd [esp + nb202_fixO], xmm0 movapd [esp + nb202_fiyO], xmm1 movapd [esp + nb202_fizO], xmm2 ;# O-H2 interaction movapd xmm0, [esp + nb202_rinvOH2] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb202_krf] movapd xmm1, xmm0 mulpd xmm5, [esp + nb202_rsqOH2] ;# xmm5=krsq movapd xmm4, xmm5 addpd xmm4, xmm7 ;# xmm4=r inv+ krsq mulpd xmm0, xmm0 subpd xmm4, [esp + nb202_crf] mulpd xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulpd xmm5, [esp + nb202_two] subpd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulpd xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal addpd xmm6, xmm4 ;# add to local vctot mulpd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb202_dxOH2] mulpd xmm1, [esp + nb202_dyOH2] mulpd xmm2, [esp + nb202_dzOH2]⌨️ 快捷键说明
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