nb_kernel204_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,173 行 · 第 1/5 页
S
2,173 行
subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 addps xmm0, [esp + nb204_fixH2] addps xmm1, [esp + nb204_fiyH2] addps xmm2, [esp + nb204_fizH2] movaps [esp + nb204_fjxH2], xmm3 movaps [esp + nb204_fjyH2], xmm4 movaps [esp + nb204_fjzH2], xmm5 movaps [esp + nb204_fixH2], xmm0 movaps [esp + nb204_fiyH2], xmm1 movaps [esp + nb204_fizH2], xmm2 ;# H2-M interaction movaps xmm0, [esp + nb204_rinvH2M] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [esp + nb204_krf] movaps xmm1, xmm0 mulps xmm5, [esp + nb204_rsqH2M] ;# xmm5=krsq movaps xmm4, xmm5 addps xmm4, xmm7 ;# xmm4=r inv+ krsq subps xmm4, [esp + nb204_crf] mulps xmm0, xmm0 mulps xmm4, [esp + nb204_qqMH] ;# xmm4=voul=qq*(rinv+ krsq-crf) mulps xmm5, [esp + nb204_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, [esp + nb204_qqMH] ;# xmm7 = coul part of fscal addps xmm6, xmm4 ;# add to local vctot mulps xmm0, xmm7 ;# fsOH2 movaps xmm1, xmm0 movaps xmm2, xmm0 movaps xmm3, [esp + nb204_fjxM] movaps xmm4, [esp + nb204_fjyM] movaps xmm5, [esp + nb204_fjzM] mulps xmm0, [esp + nb204_dxH2M] mulps xmm1, [esp + nb204_dyH2M] mulps xmm2, [esp + nb204_dzH2M] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 addps xmm0, [esp + nb204_fixH2] addps xmm1, [esp + nb204_fiyH2] addps xmm2, [esp + nb204_fizH2] movaps [esp + nb204_fjxM], xmm3 movaps [esp + nb204_fjyM], xmm4 movaps [esp + nb204_fjzM], xmm5 movaps [esp + nb204_fixH2], xmm0 movaps [esp + nb204_fiyH2], xmm1 movaps [esp + nb204_fizH2], xmm2 ;# M-H1 interaction movaps xmm0, [esp + nb204_rinvMH1] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [esp + nb204_krf] movaps xmm1, xmm0 mulps xmm5, [esp + nb204_rsqMH1] ;# xmm5=krsq movaps xmm4, xmm5 addps xmm4, xmm7 ;# xmm4=r inv+ krsq subps xmm4, [esp + nb204_crf] mulps xmm0, xmm0 mulps xmm4, [esp + nb204_qqMH] ;# xmm4=voul=qq*(rinv+ krsq-crf) mulps xmm5, [esp + nb204_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, [esp + nb204_qqMH] ;# xmm7 = coul part of fscal addps xmm6, xmm4 ;# add to local vctot mulps xmm0, xmm7 ;# fsOH2 movaps xmm1, xmm0 movaps xmm2, xmm0 movaps xmm3, [esp + nb204_fjxH1] movaps xmm4, [esp + nb204_fjyH1] movaps xmm5, [esp + nb204_fjzH1] mulps xmm0, [esp + nb204_dxMH1] mulps xmm1, [esp + nb204_dyMH1] mulps xmm2, [esp + nb204_dzMH1] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 addps xmm0, [esp + nb204_fixM] addps xmm1, [esp + nb204_fiyM] addps xmm2, [esp + nb204_fizM] movaps [esp + nb204_fjxH1], xmm3 movaps [esp + nb204_fjyH1], xmm4 movaps [esp + nb204_fjzH1], xmm5 movaps [esp + nb204_fixM], xmm0 movaps [esp + nb204_fiyM], xmm1 movaps [esp + nb204_fizM], xmm2 ;# M-H2 interaction movaps xmm0, [esp + nb204_rinvMH2] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [esp + nb204_krf] movaps xmm1, xmm0 mulps xmm5, [esp + nb204_rsqMH2] ;# xmm5=krsq movaps xmm4, xmm5 addps xmm4, xmm7 ;# xmm4=r inv+ krsq subps xmm4, [esp + nb204_crf] mulps xmm0, xmm0 mulps xmm4, [esp + nb204_qqMH] ;# xmm4=voul=qq*(rinv+ krsq-crf) mulps xmm5, [esp + nb204_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, [esp + nb204_qqMH] ;# xmm7 = coul part of fscal addps xmm6, xmm4 ;# add to local vctot mulps xmm0, xmm7 ;# fsOH2 movaps xmm1, xmm0 movaps xmm2, xmm0 movaps xmm3, [esp + nb204_fjxH2] movaps xmm4, [esp + nb204_fjyH2] movaps xmm5, [esp + nb204_fjzH2] mulps xmm0, [esp + nb204_dxMH2] mulps xmm1, [esp + nb204_dyMH2] mulps xmm2, [esp + nb204_dzMH2] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 addps xmm0, [esp + nb204_fixM] addps xmm1, [esp + nb204_fiyM] addps xmm2, [esp + nb204_fizM] movaps [esp + nb204_fjxH2], xmm3 movaps [esp + nb204_fjyH2], xmm4 movaps [esp + nb204_fjzH2], xmm5 movaps [esp + nb204_fixM], xmm0 movaps [esp + nb204_fiyM], xmm1 movaps [esp + nb204_fizM], xmm2 ;# M-M interaction movaps xmm0, [esp + nb204_rinvMM] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [esp + nb204_krf] movaps xmm1, xmm0 mulps xmm5, [esp + nb204_rsqMM] ;# xmm5=krsq movaps xmm4, xmm5 addps xmm4, xmm7 ;# xmm4=r inv+ krsq subps xmm4, [esp + nb204_crf] mulps xmm0, xmm0 mulps xmm4, [esp + nb204_qqMM] ;# xmm4=voul=qq*(rinv+ krsq-crf) mulps xmm5, [esp + nb204_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, [esp + nb204_qqMM] ;# xmm7 = coul part of fscal addps xmm6, xmm4 ;# add to local vctot mulps xmm0, xmm7 ;# fsOH2 movaps xmm1, xmm0 movaps xmm2, xmm0 movaps xmm1, xmm0 movaps [esp + nb204_vctot], xmm6 movaps xmm2, xmm0 movaps xmm3, [esp + nb204_fjxM] movaps xmm4, [esp + nb204_fjyM] movaps xmm5, [esp + nb204_fjzM] mulps xmm0, [esp + nb204_dxMM] mulps xmm1, [esp + nb204_dyMM] mulps xmm2, [esp + nb204_dzMM] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 addps xmm0, [esp + nb204_fixM] addps xmm1, [esp + nb204_fiyM] addps xmm2, [esp + nb204_fizM] movaps [esp + nb204_fjxM], xmm3 movaps [esp + nb204_fjyM], xmm4 movaps [esp + nb204_fjzM], xmm5 movaps [esp + nb204_fixM], xmm0 movaps [esp + nb204_fiyM], xmm1 movaps [esp + nb204_fizM], xmm2 mov edi, [ebp + nb204_faction] ;# Did all interactions - now update j forces ;# At this stage forces are still on the stack, in positions: ;# fjxH1, fjyH1, fjzH1, ... , fjzM. ;# Each position is a quadruplet of forces for the four ;# corresponding j waters, so we need to transpose them before ;# adding to the memory positions. ;# ;# This _used_ to be a simple transpose, but the resulting high number ;# of unaligned 128-bit load/stores might trigger a possible hardware ;# bug on Athlon and Opteron chips, so I have worked around it ;# to use 64-bit load/stores instead. The performance hit should be ;# very modest, since the 128-bit unaligned memory instructions were ;# slow anyway. ;# 4 j waters with three atoms each - first do 1st Hydrogen X & Y forces for 4 j particles movaps xmm0, [esp + nb204_fjxH1] ;# xmm0= fjxH1a fjxH1b fjxH1c fjxH1d movaps xmm2, [esp + nb204_fjyH1] ;# xmm1= fjyH1a fjyH1b fjyH1c fjyH1d movlps xmm3, [edi + eax*4 + 12] movlps xmm4, [edi + ecx*4 + 12] movaps xmm1, xmm0 unpcklps xmm0, xmm2 ;# xmm0= fjxH1a fjyH1a fjxH1b fjyH1b unpckhps xmm1, xmm2 ;# xmm1= fjxH1c fjyH1c fjxH1d fjyH1d movhps xmm3, [edi + ebx*4 + 12] movhps xmm4, [edi + edx*4 + 12] addps xmm3, xmm0 addps xmm4, xmm1 movlps [edi + eax*4 + 12], xmm3 movlps [edi + ecx*4 + 12], xmm4 movhps [edi + ebx*4 + 12], xmm3 movhps [edi + edx*4 + 12], xmm4 ;# constant 1st Hydrogen Z & 2nd hydrogen X forces for 4 j particles movaps xmm0, [esp + nb204_fjzH1] ;# xmm0= fjzH1a fjzH1b fjzH1c fjzH1d movaps xmm2, [esp + nb204_fjxH2] ;# xmm1= fjxH2a fjxH2b fjxH2c fjxH2d movlps xmm3, [edi + eax*4 + 20] movlps xmm4, [edi + ecx*4 + 20] movaps xmm1, xmm0 unpcklps xmm0, xmm2 ;# xmm0= fjzH1a fjxH2a fjzH1b fjxH2b unpckhps xmm1, xmm2 ;# xmm1= fjzH1c fjxH2c fjzH1d fjxH2d movhps xmm3, [edi + ebx*4 + 20] movhps xmm4, [edi + edx*4 + 20] addps xmm3, xmm0 addps xmm4, xmm1 movlps [edi + eax*4 + 20], xmm3 movlps [edi + ecx*4 + 20], xmm4 movhps [edi + ebx*4 + 20], xmm3 movhps [edi + edx*4 + 20], xmm4 ;# constant 2nd hydrogen Y & Z forces for 4 j particles movaps xmm0, [esp + nb204_fjyH2] ;# xmm0= fjyH2a fjyH2b fjyH2c fjyH2d movaps xmm2, [esp + nb204_fjzH2] ;# xmm1= fjzH2a fjzH2b fjzH2c fjzH2d movlps xmm3, [edi + eax*4 + 28] movlps xmm4, [edi + ecx*4 + 28] movaps xmm1, xmm0 unpcklps xmm0, xmm2 ;# xmm0= fjyH2a fjzH2a fjyH2b fjzH2b unpckhps xmm1, xmm2 ;# xmm1= fjyH2c fjzH2c fjyH2d fjzH2d movhps xmm3, [edi + ebx*4 + 28] movhps xmm4, [edi + edx*4 + 28] addps xmm3, xmm0 addps xmm4, xmm1 movlps [edi + eax*4 + 28], xmm3 movlps [edi + ecx*4 + 28], xmm4 movhps [edi + ebx*4 + 28], xmm3 movhps [edi + edx*4 + 28], xmm4 ;# Dummy (M) X & Y forces for 4 j particles movaps xmm0, [esp + nb204_fjxM] ;# xmm0= fjxMa fjxMb fjxMc fjxMd movaps xmm2, [esp + nb204_fjyM] ;# xmm1= fjyMa fjyMb fjyMc fjyMd movlps xmm3, [edi + eax*4 + 36] movlps xmm4, [edi + ecx*4 + 36] movaps xmm1, xmm0 unpcklps xmm0, xmm2 ;# xmm0= fjxMa fjyMa fjxMb fjyMb unpckhps xmm1, xmm2 ;# xmm1= fjxMc fjyMc fjxMd fjyMd movhps xmm3, [edi + ebx*4 + 36] movhps xmm4, [edi + edx*4 + 36] addps xmm3, xmm0 addps xmm4, xmm1 movlps [edi + eax*4 + 36], xmm3 movlps [edi + ecx*4 + 36], xmm4 movhps [edi + ebx*4 + 36], xmm3 movhps [edi + edx*4 + 36], xmm4 ;# Dummy (M) Z forces for 4 j particles ;# Just load the four Z coords into one reg. each movss xmm4, [edi + eax*4 + 44] movss xmm5, [edi + ebx*4 + 44] movss xmm6, [edi + ecx*4 + 44] movss xmm7, [edi + edx*4 + 44] ;# add what we have on the stack addss xmm4, [esp + nb204_fjzM] addss xmm5, [esp + nb204_fjzMb] addss xmm6, [esp + nb204_fjzMc] addss xmm7, [esp + nb204_fjzMd] ;# store back movss [edi + eax*4 + 44], xmm4 movss [edi + ebx*4 + 44], xmm5 movss [edi + ecx*4 + 44], xmm6 movss [edi + edx*4 + 44], xmm7 ;# should we do one more iteration? sub dword ptr [esp + nb204_innerk], 4 jl .nb204_single_check jmp .nb204_unroll_loop.nb204_single_check: add dword ptr [esp + nb204_innerk], 4 jnz .nb204_single_loop jmp .nb204_updateouterdata.nb204_single_loop: mov edx, [esp + nb204_innerjjnr] ;# pointer to jjnr[k] mov eax, [edx] add dword ptr [esp + nb204_innerjjnr], 4 mov esi, [ebp + nb204_pos] lea eax, [eax + eax*2] ;# fetch j coordinates xorps xmm3, xmm3 xorps xmm4, xmm4 xorps xmm5, xmm5 movss xmm3, [esi + eax*4 + 36] ;# jxM - - - movss xmm4, [esi + eax*4 + 40] ;# jyM - - - movss xmm5, [esi + eax*4 + 44] ;# jzM - - - movlps xmm6, [esi + eax*4 + 12] ;# xmm6 = jxH1 jyH1 - - movss xmm7, [esi + eax*4 + 20] ;# xmm7 = jzH1 - - - movhps xmm6, [esi + eax*4 + 24] ;# xmm6 = jxH1 jyH1 jxH2 jyH2 movss xmm2, [esi + eax*4 + 32] ;# xmm2 = jzH2 - - - ;# have all coords, time for some shuffling. shufps xmm6, xmm6, 216 ;# constant 11011000 ;# xmm6 = jxH1 jxH2 jyH1 jyH2 unpcklps xmm7, xmm2 ;# xmm7 = jzH1 jzH2 - - movaps xmm0, [esp + nb204_ixM] movaps xmm1, [esp + nb204_iyM] movaps xmm2, [esp + nb204_izM] movlhps xmm3, xmm6 ;# xmm3 = jxM 0 jxH1 jxH2 shufps xmm4, xmm6, 228 ;# constant 11100100 ;# xmm4 = jyM 0 jyH1 jyH2 shufps xmm5, xmm7, 68 ;# constant 01000100 ;# xmm5 = jzM 0 jzH1 jzH2 ;# store all j coordinates in jM movaps [esp + nb204_jxM], xmm3 movaps [esp + nb204_jyM], xmm4 movaps [esp + nb204_jzM], xmm5 subps xmm0, xmm3 subps xmm1, xmm4 subps xmm2, xmm5 movaps [esp + nb204_dxMM], xmm0 movaps [esp + nb204_dyMM], xmm1 movaps [esp + nb204_dzMM], xmm2 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 addps xmm0, xmm1 addps xmm0, xmm2 ;# have rsq in xmm0 movaps xmm6, xmm0 ;# do invsqrt rsqrtps xmm1, xmm0 mulps xmm6, [esp + nb204_krf] ;# xmm6=krsq movaps xmm2, xmm1 movaps xmm7, xmm6 ;# xmm7=krsq mulps xmm1, xmm1 movaps xmm3, [esp + nb204_three] mulps xmm1, xmm0 subps xmm3, xmm1 mulps xmm3, xmm2 mulps xmm3, [esp + nb204_half] ;# rinv iO - j water addps xmm6, xmm3 ;# xmm6=rinv+ krsq mulps xmm7, [esp + nb204_two] subps xmm6, [esp + nb204_crf] ;# xmm6=rinv+ krsq-crf xorps xmm1, xmm1 movaps xmm0, xmm3 subps xmm3, xmm7 ;# xmm3=rinv-2*krsq xorps xmm4, xmm4 mulps xmm0, xmm0 ;# xmm0=rinvsq ;# fetch charges to xmm4 (temporary) movss xmm4, [esp + nb204_qqMM] movhps xmm4, [esp + nb204_qqMH] mulps xmm6, xmm4 ;# vcoul mulps xmm3, xmm4 ;# coul part of fs addps xmm6, [esp + nb204_vctot] mulps xmm0, xmm3 ;# total fscal movaps [esp + nb204_vctot], xmm6 movaps xmm1, xmm0 movaps xmm2, xmm0 mulps xmm0, [esp + nb204_dxMM] mulps xmm1, [esp + nb204_dyMM] mulps xmm2, [esp + nb204_dzMM] ;# initial update for j forces xorps xmm3, xmm3 xorps xmm4, xmm4 xorps xmm5, xmm5 subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 movaps [esp + nb204_fjxM], xmm3 movaps [esp + nb204_fjyM], xmm4 movaps [esp + nb204_fjzM], xmm5 addps xmm0, [esp + nb204_fixM] addps xmm1, [esp + nb204_fiyM] addps xmm2, [esp + nb204_fizM] movaps [esp + nb204_fixM], xmm0 movaps [esp + nb204_fiyM], xmm1 movaps [esp + nb204_fizM], xmm2 ;# done with i M Now do i H1 & H2 simultaneously first get i particle coords: movaps xmm0, [esp + nb204_ixH1] movaps xmm1, [esp + nb204_iyH1] movaps xmm2, [esp + nb204_izH1] movaps xmm3, [esp + nb204_ixH2] movaps xmm4, [esp + nb204_iyH2] movaps xmm5, [esp + nb204_izH2] subps xmm0, [esp + nb204_jxM] subps xmm1, [esp + nb204_jyM] subps xmm2, [esp + nb204_jzM] subps xmm3, [esp + nb204_jxM] subps xmm4, [esp + nb204_jyM] subps xmm5, [esp + nb204_jzM] movaps [esp + nb204_dxH1M], xmm0 movaps [esp + nb204_dyH1M], xmm1 movaps [esp + nb204_dzH1M], xmm2 movaps [esp + nb204_dxH2M], xmm3 movaps [esp + nb204_dyH2M], xmm4 movaps [esp + nb204_dzH2M], xmm5 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm0, xmm1 addps xmm4, xmm3 addps xmm0, xmm2 ;# have rsqH1 in xmm0 addps xmm4, xmm5 ;# have rsqH2 in xmm4 ;# do invsqrt rsqrtps xmm1, xmm0 rsqrtps xmm5, xmm4 movaps xmm2, xmm1 movaps xmm6, xmm5 mulps xmm1, xmm1 mulps xmm5, xmm5 movaps xmm3, [esp + nb204_three] movaps xmm7, xmm3 mulps xmm1, xmm0 mulps xmm5, xmm4 subps xmm3, xmm1 subps xmm7, xmm5 mulps xmm3, xmm2 mulps xmm7, xmm6 mulps xmm3, [esp + nb204_half] ;# rinv H1 - j water mulps xmm7, [esp + nb204_half] ;# rinv H2 - j water mulps xmm0, [esp + nb204_krf] ;# krsq ⌨️ 快捷键说明
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