nb_kernel112_ia32_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,169 行 · 第 1/5 页
S
2,169 行
movhpd xmm4, [esi + ebx*8 + 64] movapd [esp + nb112_jxH2], xmm2 movapd [esp + nb112_jyH2], xmm3 movapd [esp + nb112_jzH2], xmm4 movapd xmm0, [esp + nb112_ixO] movapd xmm1, [esp + nb112_iyO] movapd xmm2, [esp + nb112_izO] movapd xmm3, [esp + nb112_ixO] movapd xmm4, [esp + nb112_iyO] movapd xmm5, [esp + nb112_izO] subpd xmm0, [esp + nb112_jxO] subpd xmm1, [esp + nb112_jyO] subpd xmm2, [esp + nb112_jzO] subpd xmm3, [esp + nb112_jxH1] subpd xmm4, [esp + nb112_jyH1] subpd xmm5, [esp + nb112_jzH1] movapd [esp + nb112_dxOO], xmm0 movapd [esp + nb112_dyOO], xmm1 movapd [esp + nb112_dzOO], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb112_dxOH1], xmm3 movapd [esp + nb112_dyOH1], xmm4 movapd [esp + nb112_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 + nb112_rsqOO], xmm0 movapd [esp + nb112_rsqOH1], xmm3 movapd xmm0, [esp + nb112_ixO] movapd xmm1, [esp + nb112_iyO] movapd xmm2, [esp + nb112_izO] movapd xmm3, [esp + nb112_ixH1] movapd xmm4, [esp + nb112_iyH1] movapd xmm5, [esp + nb112_izH1] subpd xmm0, [esp + nb112_jxH2] subpd xmm1, [esp + nb112_jyH2] subpd xmm2, [esp + nb112_jzH2] subpd xmm3, [esp + nb112_jxO] subpd xmm4, [esp + nb112_jyO] subpd xmm5, [esp + nb112_jzO] movapd [esp + nb112_dxOH2], xmm0 movapd [esp + nb112_dyOH2], xmm1 movapd [esp + nb112_dzOH2], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb112_dxH1O], xmm3 movapd [esp + nb112_dyH1O], xmm4 movapd [esp + nb112_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 + nb112_rsqOH2], xmm0 movapd [esp + nb112_rsqH1O], xmm3 movapd xmm0, [esp + nb112_ixH1] movapd xmm1, [esp + nb112_iyH1] movapd xmm2, [esp + nb112_izH1] movapd xmm3, [esp + nb112_ixH1] movapd xmm4, [esp + nb112_iyH1] movapd xmm5, [esp + nb112_izH1] subpd xmm0, [esp + nb112_jxH1] subpd xmm1, [esp + nb112_jyH1] subpd xmm2, [esp + nb112_jzH1] subpd xmm3, [esp + nb112_jxH2] subpd xmm4, [esp + nb112_jyH2] subpd xmm5, [esp + nb112_jzH2] movapd [esp + nb112_dxH1H1], xmm0 movapd [esp + nb112_dyH1H1], xmm1 movapd [esp + nb112_dzH1H1], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb112_dxH1H2], xmm3 movapd [esp + nb112_dyH1H2], xmm4 movapd [esp + nb112_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 + nb112_rsqH1H1], xmm0 movapd [esp + nb112_rsqH1H2], xmm3 movapd xmm0, [esp + nb112_ixH2] movapd xmm1, [esp + nb112_iyH2] movapd xmm2, [esp + nb112_izH2] movapd xmm3, [esp + nb112_ixH2] movapd xmm4, [esp + nb112_iyH2] movapd xmm5, [esp + nb112_izH2] subpd xmm0, [esp + nb112_jxO] subpd xmm1, [esp + nb112_jyO] subpd xmm2, [esp + nb112_jzO] subpd xmm3, [esp + nb112_jxH1] subpd xmm4, [esp + nb112_jyH1] subpd xmm5, [esp + nb112_jzH1] movapd [esp + nb112_dxH2O], xmm0 movapd [esp + nb112_dyH2O], xmm1 movapd [esp + nb112_dzH2O], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 movapd [esp + nb112_dxH2H1], xmm3 movapd [esp + nb112_dyH2H1], xmm4 movapd [esp + nb112_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 + nb112_rsqH2O], xmm0 movapd [esp + nb112_rsqH2H1], xmm4 movapd xmm0, [esp + nb112_ixH2] movapd xmm1, [esp + nb112_iyH2] movapd xmm2, [esp + nb112_izH2] subpd xmm0, [esp + nb112_jxH2] subpd xmm1, [esp + nb112_jyH2] subpd xmm2, [esp + nb112_jzH2] movapd [esp + nb112_dxH2H2], xmm0 movapd [esp + nb112_dyH2H2], xmm1 movapd [esp + nb112_dzH2H2], xmm2 mulpd xmm0, xmm0 mulpd xmm1, xmm1 mulpd xmm2, xmm2 addpd xmm0, xmm1 addpd xmm0, xmm2 movapd [esp + nb112_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 + nb112_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 + nb112_half] ;# iter1 mulpd xmm7, [esp + nb112_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 + nb112_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 + nb112_half] ;# rinv mulpd xmm5, [esp + nb112_half] ;# rinv movapd [esp + nb112_rinvH2H2], xmm1 movapd [esp + nb112_rinvH2H1], xmm5 movapd xmm0, [esp + nb112_rsqOO] movapd xmm4, [esp + nb112_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 + nb112_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 + nb112_half] ;# iter1 of mulpd xmm7, [esp + nb112_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 + nb112_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 + nb112_half] ;# rinv mulpd xmm5, [esp + nb112_half] ;# rinv movapd [esp + nb112_rinvOO], xmm1 movapd [esp + nb112_rinvOH1], xmm5 movapd xmm0, [esp + nb112_rsqOH2] movapd xmm4, [esp + nb112_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 + nb112_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 + nb112_half] ;# iter1 mulpd xmm7, [esp + nb112_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 + nb112_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 + nb112_half] ;# rinv mulpd xmm5, [esp + nb112_half] ;# rinv movapd [esp + nb112_rinvOH2], xmm1 movapd [esp + nb112_rinvH1O], xmm5 movapd xmm0, [esp + nb112_rsqH1H1] movapd xmm4, [esp + nb112_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 + nb112_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 + nb112_half] ;# iter1a mulpd xmm7, [esp + nb112_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 + nb112_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 + nb112_half] ;# rinv mulpd xmm5, [esp + nb112_half] ;# rinv movapd [esp + nb112_rinvH1H1], xmm1 movapd [esp + nb112_rinvH1H2], xmm5 movapd xmm0, [esp + nb112_rsqH2O] cvtpd2ps xmm1, xmm0 rsqrtps xmm1, xmm1 cvtps2pd xmm1, xmm1 movapd xmm2, xmm1 ;# copy of luA mulpd xmm1, xmm1 ;# luA*luA movapd xmm3, [esp + nb112_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 + nb112_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA mulpd xmm3, xmm3 ;# luA*luA movapd xmm1, [esp + nb112_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 + nb112_half] ;# rinv movapd [esp + nb112_rinvH2O], xmm1 ;# start with OO interaction movapd xmm0, [esp + nb112_rinvOO] movapd xmm7, xmm0 mulpd xmm0, xmm0 movapd xmm1, xmm0 mulpd xmm1, xmm0 mulpd xmm1, xmm0 ;# xmm1=rinvsix mulpd xmm7, [esp + nb112_qqOO] movapd xmm2, xmm1 mulpd xmm2, xmm2 ;# xmm2=rinvtwelve mulpd xmm1, [esp + nb112_c6] mulpd xmm2, [esp + nb112_c12] movapd xmm3, xmm2 subpd xmm3, xmm1 ;# xmm3=Vvdw12-Vvdw6 addpd xmm3, [esp + nb112_Vvdwtot] mulpd xmm1, [esp + nb112_six] mulpd xmm2, [esp + nb112_twelve] movapd [esp + nb112_Vvdwtot], xmm3 subpd xmm2, xmm1 addpd xmm2, xmm7 addpd xmm7, [esp + nb112_vctot] mulpd xmm0, xmm2 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb112_dxOO] mulpd xmm1, [esp + nb112_dyOO] mulpd xmm2, [esp + nb112_dzOO] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 addpd xmm0, [esp + nb112_fixO] addpd xmm1, [esp + nb112_fiyO] addpd xmm2, [esp + nb112_fizO] movapd [esp + nb112_fjxO], xmm3 movapd [esp + nb112_fjyO], xmm4 movapd [esp + nb112_fjzO], xmm5 movapd [esp + nb112_fixO], xmm0 movapd [esp + nb112_fiyO], xmm1 movapd [esp + nb112_fizO], xmm2 ;# O-H1 interaction movapd xmm0, [esp + nb112_rinvOH1] movapd xmm1, xmm0 mulpd xmm0, xmm0 mulpd xmm1, [esp + nb112_qqOH] mulpd xmm0, xmm1 ;# fsOH1 addpd xmm7, xmm1 ;# add to local vctot movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb112_dxOH1] mulpd xmm1, [esp + nb112_dyOH1] mulpd xmm2, [esp + nb112_dzOH1] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 addpd xmm0, [esp + nb112_fixO] addpd xmm1, [esp + nb112_fiyO] addpd xmm2, [esp + nb112_fizO] movapd [esp + nb112_fjxH1], xmm3 movapd [esp + nb112_fjyH1], xmm4 movapd [esp + nb112_fjzH1], xmm5 movapd [esp + nb112_fixO], xmm0 movapd [esp + nb112_fiyO], xmm1 movapd [esp + nb112_fizO], xmm2 ;# O-H2 interaction movapd xmm0, [esp + nb112_rinvOH2] movapd xmm1, xmm0 mulpd xmm0, xmm0 mulpd xmm1, [esp + nb112_qqOH] mulpd xmm0, xmm1 ;# fsOH2 addpd xmm7, xmm1 ;# add to local vctot movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulpd xmm0, [esp + nb112_dxOH2] mulpd xmm1, [esp + nb112_dyOH2] mulpd xmm2, [esp + nb112_dzOH2] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 addpd xmm0, [esp + nb112_fixO] addpd xmm1, [esp + nb112_fiyO] addpd xmm2, [esp + nb112_fizO] movapd [esp + nb112_fjxH2], xmm3 movapd [esp + nb112_fjyH2], xmm4 movapd [esp + nb112_fjzH2], xmm5 movapd [esp + nb112_fixO], xmm0 movapd [esp + nb112_fiyO], xmm1 movapd [esp + nb112_fizO], xmm2 ;# H1-O interaction ⌨️ 快捷键说明
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