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 xmm1, [esp + nb202_iyH2] movapd xmm2, [esp + nb202_izH2] movapd xmm3, [esp + nb202_ixH2] movapd xmm4, [esp + nb202_iyH2] movapd xmm5, [esp + nb202_izH2] subsd xmm0, [esp + nb202_jxO] subsd xmm1, [esp + nb202_jyO] subsd xmm2, [esp + nb202_jzO] subsd xmm3, [esp + nb202_jxH1] subsd xmm4, [esp + nb202_jyH1] subsd xmm5, [esp + nb202_jzH1] movapd [esp + nb202_dxH2O], xmm0 movapd [esp + nb202_dyH2O], xmm1 movapd [esp + nb202_dzH2O], xmm2 mulsd xmm0, xmm0 mulsd xmm1, xmm1 mulsd xmm2, xmm2 movapd [esp + nb202_dxH2H1], xmm3 movapd [esp + nb202_dyH2H1], xmm4 movapd [esp + nb202_dzH2H1], xmm5 mulsd xmm3, xmm3 mulsd xmm4, xmm4 mulsd xmm5, xmm5 addsd xmm0, xmm1 addsd xmm0, xmm2 addsd xmm4, xmm3 addsd 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] subsd xmm0, [esp + nb202_jxH2] subsd xmm1, [esp + nb202_jyH2] subsd xmm2, [esp + nb202_jzH2] movapd [esp + nb202_dxH2H2], xmm0 movapd [esp + nb202_dyH2H2], xmm1 movapd [esp + nb202_dzH2H2], xmm2 mulsd xmm0, xmm0 mulsd xmm1, xmm1 mulsd xmm2, xmm2 addsd xmm0, xmm1 addsd xmm0, xmm2 movapd [esp + nb202_rsqH2H2], xmm0 ;# start doing invsqrt use rsq values in xmm0, xmm4 cvtsd2ss xmm1, xmm0 cvtsd2ss xmm5, xmm4 rsqrtss xmm1, xmm1 rsqrtss xmm5, xmm5 cvtss2sd xmm1, xmm1 cvtss2sd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulsd xmm1, xmm1 ;# luA*luA mulsd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulsd xmm1, xmm0 ;# rsqA*luA*luA mulsd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subsd xmm3, xmm1 ;# 3-rsqA*luA*luA subsd xmm7, xmm5 ;# 3-rsqB*luB*luB mulsd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm3, [esp + nb202_half] ;# iter1 mulsd xmm7, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulsd xmm3, xmm3 ;# luA*luA mulsd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulsd xmm3, xmm0 ;# rsqA*luA*luA mulsd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subsd xmm1, xmm3 ;# 3-rsqA*luA*luA subsd xmm5, xmm7 ;# 3-rsqB*luB*luB mulsd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm1, [esp + nb202_half] ;# rinv mulsd 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] cvtsd2ss xmm1, xmm0 cvtsd2ss xmm5, xmm4 rsqrtss xmm1, xmm1 rsqrtss xmm5, xmm5 cvtss2sd xmm1, xmm1 cvtss2sd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulsd xmm1, xmm1 ;# luA*luA mulsd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulsd xmm1, xmm0 ;# rsqA*luA*luA mulsd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subsd xmm3, xmm1 ;# 3-rsqA*luA*luA subsd xmm7, xmm5 ;# 3-rsqB*luB*luB mulsd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm3, [esp + nb202_half] ;# iter1 of mulsd xmm7, [esp + nb202_half] ;# iter1 of movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulsd xmm3, xmm3 ;# luA*luA mulsd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulsd xmm3, xmm0 ;# rsqA*luA*luA mulsd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subsd xmm1, xmm3 ;# 3-rsqA*luA*luA subsd xmm5, xmm7 ;# 3-rsqB*luB*luB mulsd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm1, [esp + nb202_half] ;# rinv mulsd 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] cvtsd2ss xmm1, xmm0 cvtsd2ss xmm5, xmm4 rsqrtss xmm1, xmm1 rsqrtss xmm5, xmm5 cvtss2sd xmm1, xmm1 cvtss2sd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulsd xmm1, xmm1 ;# luA*luA mulsd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulsd xmm1, xmm0 ;# rsqA*luA*luA mulsd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subsd xmm3, xmm1 ;# 3-rsqA*luA*luA subsd xmm7, xmm5 ;# 3-rsqB*luB*luB mulsd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm3, [esp + nb202_half] ;# iter1 mulsd xmm7, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulsd xmm3, xmm3 ;# luA*luA mulsd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulsd xmm3, xmm0 ;# rsqA*luA*luA mulsd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subsd xmm1, xmm3 ;# 3-rsqA*luA*luA subsd xmm5, xmm7 ;# 3-rsqB*luB*luB mulsd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm1, [esp + nb202_half] ;# rinv mulsd 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] cvtsd2ss xmm1, xmm0 cvtsd2ss xmm5, xmm4 rsqrtss xmm1, xmm1 rsqrtss xmm5, xmm5 cvtss2sd xmm1, xmm1 cvtss2sd xmm5, xmm5 movapd xmm2, xmm1 ;# copy of luA movapd xmm6, xmm5 ;# copy of luB mulsd xmm1, xmm1 ;# luA*luA mulsd xmm5, xmm5 ;# luB*luB movapd xmm3, [esp + nb202_three] mulsd xmm1, xmm0 ;# rsqA*luA*luA mulsd xmm5, xmm4 ;# rsqB*luB*luB movapd xmm7, xmm3 subsd xmm3, xmm1 ;# 3-rsqA*luA*luA subsd xmm7, xmm5 ;# 3-rsqB*luB*luB mulsd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm7, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm3, [esp + nb202_half] ;# iter1a mulsd xmm7, [esp + nb202_half] ;# iter1b movapd xmm2, xmm3 ;# copy of luA movapd xmm6, xmm7 ;# copy of luB mulsd xmm3, xmm3 ;# luA*luA mulsd xmm7, xmm7 ;# luB*luB movapd xmm1, [esp + nb202_three] mulsd xmm3, xmm0 ;# rsqA*luA*luA mulsd xmm7, xmm4 ;# rsqB*luB*luB movapd xmm5, xmm1 subsd xmm1, xmm3 ;# 3-rsqA*luA*luA subsd xmm5, xmm7 ;# 3-rsqB*luB*luB mulsd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm5, xmm6 ;# luB*(3-rsqB*luB*luB) mulsd xmm1, [esp + nb202_half] ;# rinv mulsd xmm5, [esp + nb202_half] ;# rinv movapd [esp + nb202_rinvH1H1], xmm1 movapd [esp + nb202_rinvH1H2], xmm5 movapd xmm0, [esp + nb202_rsqH2O] cvtsd2ss xmm1, xmm0 rsqrtss xmm1, xmm1 cvtss2sd xmm1, xmm1 movapd xmm2, xmm1 ;# copy of luA mulsd xmm1, xmm1 ;# luA*luA movapd xmm3, [esp + nb202_three] mulsd xmm1, xmm0 ;# rsqA*luA*luA subsd xmm3, xmm1 ;# 3-rsqA*luA*luA mulsd xmm3, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd xmm3, [esp + nb202_half] ;# iter1 movapd xmm2, xmm3 ;# copy of luA mulsd xmm3, xmm3 ;# luA*luA movapd xmm1, [esp + nb202_three] mulsd xmm3, xmm0 ;# rsqA*luA*luA subsd xmm1, xmm3 ;# 3-rsqA*luA*luA mulsd xmm1, xmm2 ;# luA*(3-rsqA*luA*luA) mulsd 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] mulsd xmm0, xmm0 movapd xmm1, xmm0 mulsd xmm1, xmm0 mulsd xmm1, xmm0 ;# xmm1=rinvsix mulsd xmm5, [esp + nb202_rsqOO] ;# xmm5=krsq movapd xmm6, xmm5 addsd xmm6, xmm7 ;# xmm6=rinv+ krsq subsd xmm6, [esp + nb202_crf] mulsd xmm6, [esp + nb202_qqOO] ;# xmm6=voul=qq*(rinv+ krsq-crf) mulsd xmm5, [esp + nb202_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb202_qqOO] ;# xmm7 = coul part of fscal addsd xmm6, [esp + nb202_vctot] ;# local vctot summation variable mulsd xmm0, xmm7 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulsd xmm0, [esp + nb202_dxOO] mulsd xmm1, [esp + nb202_dyOO] mulsd xmm2, [esp + nb202_dzOO] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb202_fixO] addsd xmm1, [esp + nb202_fiyO] addsd xmm2, [esp + nb202_fizO] movlpd [esp + nb202_fjxO], xmm3 movlpd [esp + nb202_fjyO], xmm4 movlpd [esp + nb202_fjzO], xmm5 movlpd [esp + nb202_fixO], xmm0 movlpd [esp + nb202_fiyO], xmm1 movlpd [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 mulsd xmm5, [esp + nb202_rsqOH1] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=rinv+ krsq mulsd xmm0, xmm0 subsd xmm4, [esp + nb202_crf] mulsd xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb202_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH1 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulsd xmm0, [esp + nb202_dxOH1] mulsd xmm1, [esp + nb202_dyOH1] mulsd xmm2, [esp + nb202_dzOH1] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb202_fixO] addsd xmm1, [esp + nb202_fiyO] addsd xmm2, [esp + nb202_fizO] movlpd [esp + nb202_fjxH1], xmm3 movlpd [esp + nb202_fjyH1], xmm4 movlpd [esp + nb202_fjzH1], xmm5 movlpd [esp + nb202_fixO], xmm0 movlpd [esp + nb202_fiyO], xmm1 movlpd [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 mulsd xmm5, [esp + nb202_rsqOH2] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq mulsd xmm0, xmm0 subsd xmm4, [esp + nb202_crf] mulsd xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb202_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 xorpd xmm3, xmm3 movapd xmm4, xmm3 movapd xmm5, xmm3 mulsd xmm0, [esp + nb202_dxOH2] mulsd xmm1, [esp + nb202_dyOH2] mulsd xmm2, [esp + nb202_dzOH2] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb202_fixO] addsd xmm1, [esp + nb202_fiyO] addsd xmm2, [esp + nb202_fizO] movlpd [esp + nb202_fjxH2], xmm3 movlpd [esp + nb202_fjyH2], xmm4 movlpd [esp + nb202_fjzH2], xmm5 movlpd [esp + nb202_fixO], xmm0 movlpd [esp + nb202_fiyO], xmm1 movlpd [esp + nb202_fizO], xmm2 ;# H1-O interaction movapd xmm0, [esp + nb202_rinvH1O] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb202_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb202_rsqH1O] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=rinv+ krsq mulsd xmm0, xmm0 subsd xmm4, [esp + nb202_crf] mulsd xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb202_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb202_fjxO] movapd xmm4, [esp + nb202_fjyO] movapd xmm5, [esp + nb202_fjzO] mulsd xmm0, [esp + nb202_dxH1O] mulsd xmm1, [esp + nb202_dyH1O] mulsd xmm2, [esp + nb202_dzH1O] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb202_fixH1] addsd xmm1, [esp + nb202_fiyH1] addsd xmm2, [esp + nb202_fizH1] movlpd [esp + nb202_fjxO], xmm3 movlpd [esp + nb202_fjyO], xmm4 movlpd [esp + nb202_fjzO], xmm5 movlpd [esp + nb202_fixH1], xmm0 movlpd [esp + nb202_fiyH1], xmm1 movlpd [esp + nb202_fizH1], xmm2 ;# H1-H1 interaction movapd xmm0, [esp + nb202_rinvH1H1] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb202_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb202_rsqH1H1] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq subsd xmm4, [esp + nb202_crf] mulsd xmm0, xmm0 mulsd xmm4, [esp + nb202_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb202_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb202_qqHH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb202_fjxH1] movapd xmm4, [esp + nb202_fjyH1] movapd xmm5, [esp + nb202_fjzH1] mulsd xmm0, [esp + nb202_dxH1H1] mulsd xmm1, [esp + nb202_dyH1H1] mulsd xmm2, [esp + nb202_dzH1H1] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb202_fixH1] addsd xmm1, [esp + nb202_fiyH1] addsd xmm2, [esp + nb202_fizH1] movlpd [esp + nb202_fjxH1], xmm3 movlpd [esp + nb202_fjyH1], xmm4 movlpd [esp + nb202_fjzH1], xmm5 movlpd [esp + nb202_fixH1], xmm0 movlpd [esp + nb202_fiyH1], xmm1 movlpd [esp + nb202_fizH1], xmm2⌨️ 快捷键说明
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