nb_kernel212_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,955 行 · 第 1/5 页
S
1,955 行
addps nb212_fixO(%esp),%xmm0 addps nb212_fiyO(%esp),%xmm1 addps nb212_fizO(%esp),%xmm2 movaps %xmm3,nb212_fjxH1(%esp) movaps %xmm4,nb212_fjyH1(%esp) movaps %xmm5,nb212_fjzH1(%esp) movaps %xmm0,nb212_fixO(%esp) movaps %xmm1,nb212_fiyO(%esp) movaps %xmm2,nb212_fizO(%esp) ## O-H2 interaction movaps nb212_rinvOH2(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqOH2(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq mulps %xmm0,%xmm0 subps nb212_crf(%esp),%xmm4 mulps nb212_qqOH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqOH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 xorps %xmm3,%xmm3 movaps %xmm3,%xmm4 movaps %xmm3,%xmm5 mulps nb212_dxOH2(%esp),%xmm0 mulps nb212_dyOH2(%esp),%xmm1 mulps nb212_dzOH2(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixO(%esp),%xmm0 addps nb212_fiyO(%esp),%xmm1 addps nb212_fizO(%esp),%xmm2 movaps %xmm3,nb212_fjxH2(%esp) movaps %xmm4,nb212_fjyH2(%esp) movaps %xmm5,nb212_fjzH2(%esp) movaps %xmm0,nb212_fixO(%esp) movaps %xmm1,nb212_fiyO(%esp) movaps %xmm2,nb212_fizO(%esp) ## H1-O interaction movaps nb212_rinvH1O(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH1O(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=rinv+ krsq mulps %xmm0,%xmm0 subps nb212_crf(%esp),%xmm4 mulps nb212_qqOH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqOH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps nb212_fjxO(%esp),%xmm3 movaps nb212_fjyO(%esp),%xmm4 movaps nb212_fjzO(%esp),%xmm5 mulps nb212_dxH1O(%esp),%xmm0 mulps nb212_dyH1O(%esp),%xmm1 mulps nb212_dzH1O(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH1(%esp),%xmm0 addps nb212_fiyH1(%esp),%xmm1 addps nb212_fizH1(%esp),%xmm2 movaps %xmm3,nb212_fjxO(%esp) movaps %xmm4,nb212_fjyO(%esp) movaps %xmm5,nb212_fjzO(%esp) movaps %xmm0,nb212_fixH1(%esp) movaps %xmm1,nb212_fiyH1(%esp) movaps %xmm2,nb212_fizH1(%esp) ## H1-H1 interaction movaps nb212_rinvH1H1(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH1H1(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq subps nb212_crf(%esp),%xmm4 mulps %xmm0,%xmm0 mulps nb212_qqHH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqHH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps nb212_fjxH1(%esp),%xmm3 movaps nb212_fjyH1(%esp),%xmm4 movaps nb212_fjzH1(%esp),%xmm5 mulps nb212_dxH1H1(%esp),%xmm0 mulps nb212_dyH1H1(%esp),%xmm1 mulps nb212_dzH1H1(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH1(%esp),%xmm0 addps nb212_fiyH1(%esp),%xmm1 addps nb212_fizH1(%esp),%xmm2 movaps %xmm3,nb212_fjxH1(%esp) movaps %xmm4,nb212_fjyH1(%esp) movaps %xmm5,nb212_fjzH1(%esp) movaps %xmm0,nb212_fixH1(%esp) movaps %xmm1,nb212_fiyH1(%esp) movaps %xmm2,nb212_fizH1(%esp) ## H1-H2 interaction movaps nb212_rinvH1H2(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH1H2(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq mulps %xmm0,%xmm0 subps nb212_crf(%esp),%xmm4 mulps nb212_qqHH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqHH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps nb212_fjxH2(%esp),%xmm3 movaps nb212_fjyH2(%esp),%xmm4 movaps nb212_fjzH2(%esp),%xmm5 mulps nb212_dxH1H2(%esp),%xmm0 mulps nb212_dyH1H2(%esp),%xmm1 mulps nb212_dzH1H2(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH1(%esp),%xmm0 addps nb212_fiyH1(%esp),%xmm1 addps nb212_fizH1(%esp),%xmm2 movaps %xmm3,nb212_fjxH2(%esp) movaps %xmm4,nb212_fjyH2(%esp) movaps %xmm5,nb212_fjzH2(%esp) movaps %xmm0,nb212_fixH1(%esp) movaps %xmm1,nb212_fiyH1(%esp) movaps %xmm2,nb212_fizH1(%esp) ## H2-O interaction movaps nb212_rinvH2O(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH2O(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq subps nb212_crf(%esp),%xmm4 mulps %xmm0,%xmm0 mulps nb212_qqOH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqOH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps nb212_fjxO(%esp),%xmm3 movaps nb212_fjyO(%esp),%xmm4 movaps nb212_fjzO(%esp),%xmm5 mulps nb212_dxH2O(%esp),%xmm0 mulps nb212_dyH2O(%esp),%xmm1 mulps nb212_dzH2O(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH2(%esp),%xmm0 addps nb212_fiyH2(%esp),%xmm1 addps nb212_fizH2(%esp),%xmm2 movaps %xmm3,nb212_fjxO(%esp) movaps %xmm4,nb212_fjyO(%esp) movaps %xmm5,nb212_fjzO(%esp) movaps %xmm0,nb212_fixH2(%esp) movaps %xmm1,nb212_fiyH2(%esp) movaps %xmm2,nb212_fizH2(%esp) ## H2-H1 interaction movaps nb212_rinvH2H1(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH2H1(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq subps nb212_crf(%esp),%xmm4 mulps %xmm0,%xmm0 mulps nb212_qqHH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqHH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps nb212_fjxH1(%esp),%xmm3 movaps nb212_fjyH1(%esp),%xmm4 movaps nb212_fjzH1(%esp),%xmm5 mulps nb212_dxH2H1(%esp),%xmm0 mulps nb212_dyH2H1(%esp),%xmm1 mulps nb212_dzH2H1(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH2(%esp),%xmm0 addps nb212_fiyH2(%esp),%xmm1 addps nb212_fizH2(%esp),%xmm2 movaps %xmm3,nb212_fjxH1(%esp) movaps %xmm4,nb212_fjyH1(%esp) movaps %xmm5,nb212_fjzH1(%esp) movaps %xmm0,nb212_fixH2(%esp) movaps %xmm1,nb212_fiyH2(%esp) movaps %xmm2,nb212_fizH2(%esp) ## H2-H2 interaction movaps nb212_rinvH2H2(%esp),%xmm0 movaps %xmm0,%xmm7 ## xmm7=rinv movaps nb212_krf(%esp),%xmm5 movaps %xmm0,%xmm1 mulps nb212_rsqH2H2(%esp),%xmm5 ## xmm5=krsq movaps %xmm5,%xmm4 addps %xmm7,%xmm4 ## xmm4=r inv+ krsq subps nb212_crf(%esp),%xmm4 mulps %xmm0,%xmm0 mulps nb212_qqHH(%esp),%xmm4 ## xmm4=voul=qq*(rinv+ krsq) mulps nb212_two(%esp),%xmm5 subps %xmm5,%xmm7 ## xmm7=rinv-2*krsq mulps nb212_qqHH(%esp),%xmm7 ## xmm7 = coul part of fscal addps %xmm4,%xmm6 ## add to local vctot mulps %xmm7,%xmm0 ## fsOH2 movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps %xmm0,%xmm1 movaps %xmm6,nb212_vctot(%esp) movaps %xmm0,%xmm2 movaps nb212_fjxH2(%esp),%xmm3 movaps nb212_fjyH2(%esp),%xmm4 movaps nb212_fjzH2(%esp),%xmm5 mulps nb212_dxH2H2(%esp),%xmm0 mulps nb212_dyH2H2(%esp),%xmm1 mulps nb212_dzH2H2(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb212_fixH2(%esp),%xmm0 addps nb212_fiyH2(%esp),%xmm1 addps nb212_fizH2(%esp),%xmm2 movaps %xmm3,nb212_fjxH2(%esp) movaps %xmm4,nb212_fjyH2(%esp) movaps %xmm5,nb212_fjzH2(%esp) movaps %xmm0,nb212_fixH2(%esp) movaps %xmm1,nb212_fiyH2(%esp) movaps %xmm2,nb212_fizH2(%esp) movl nb212_faction(%ebp),%edi ## Did all interactions - now update j forces ## At this stage forces are still on the stack, in positions: ## fjxO, fjyO, fjzO, ... , fjzH2. ## 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 Oxygen X & Y forces for 4 j particles movaps nb212_fjxO(%esp),%xmm0 ## xmm0= fjxOa fjxOb fjxOc fjxOd movaps nb212_fjyO(%esp),%xmm2 ## xmm1= fjyOa fjyOb fjyOc fjyOd movlps (%edi,%eax,4),%xmm3 movlps (%edi,%ecx,4),%xmm4 movaps %xmm0,%xmm1 unpcklps %xmm2,%xmm0 ## xmm0= fjxOa fjyOa fjxOb fjyOb unpckhps %xmm2,%xmm1 ## xmm1= fjxOc fjyOc fjxOd fjyOd movhps (%edi,%ebx,4),%xmm3 movhps (%edi,%edx,4),%xmm4 addps %xmm0,%xmm3 addps %xmm1,%xmm4 movlps %xmm3,(%edi,%eax,4) movlps %xmm4,(%edi,%ecx,4) movhps %xmm3,(%edi,%ebx,4) movhps %xmm4,(%edi,%edx,4) ## Oxygen Z & first hydrogen X forces for 4 j particles movaps nb212_fjzO(%esp),%xmm0 ## xmm0= fjzOa fjzOb fjzOc fjzOd movaps nb212_fjxH1(%esp),%xmm2 ## xmm1= fjxH1a fjxH1b fjxH1c fjxH1d movlps 8(%edi,%eax,4),%xmm3 movlps 8(%edi,%ecx,4),%xmm4 movaps %xmm0,%xmm1 unpcklps %xmm2,%xmm0 ## xmm0= fjzOa fjxH1a fjzOb fjxH1b unpckhps %xmm2,%xmm1 ## xmm1= fjzOc fjxH1c fjzOd fjxH1d movhps 8(%edi,%ebx,4),%xmm3 movhps 8(%edi,%edx,4),%xmm4 addps %xmm0,%xmm3 addps %xmm1,%xmm4 movlps %xmm3,8(%edi,%eax,4) movlps %xmm4,8(%edi,%ecx,4) movhps %xmm3,8(%edi,%ebx,4) movhps %xmm4,8(%edi,%edx,4) ## First hydrogen Y & Z forces for 4 j particles movaps nb212_fjyH1(%esp),%xmm0 ## xmm0= fjyH1a fjyH1b fjyH1c fjyH1d movaps nb212_fjzH1(%esp),%xmm2 ## xmm1= fjzH1a fjzH1b fjzH1c fjzH1d movlps 16(%edi,%eax,4),%xmm3 movlps 16(%edi,%ecx,4),%xmm4 movaps %xmm0,%xmm1 unpcklps %xmm2,%xmm0 ## xmm0= fjyH1a fjzH1a fjyH1b fjzH1b unpckhps %xmm2,%xmm1 ## xmm1= fjyH1c fjzH1c fjyH1d fjzH1d movhps 16(%edi,%ebx,4),%xmm3 movhps 16(%edi,%edx,4),%xmm4 addps %xmm0,%xmm3 addps %xmm1,%xmm4 movlps %xmm3,16(%edi,%eax,4) movlps %xmm4,16(%edi,%ecx,4) movhps %xmm3,16(%edi,%ebx,4) movhps %xmm4,16(%edi,%edx,4) ## Second hydrogen X & Y forces for 4 j particles movaps nb212_fjxH2(%esp),%xmm0 ## xmm0= fjxH2a fjxH2b fjxH2c fjxH2d movaps nb212_fjyH2(%esp),%xmm2 ## xmm1= fjyH2a fjyH2b fjyH2c fjyH2d movlps 24(%edi,%eax,4),%xmm3 movlps 24(%edi,%ecx,4),%xmm4 movaps %xmm0,%xmm1 unpcklps %xmm2,%xmm0 ## xmm0= fjxH2a fjyH2a fjxH2b fjyH2b unpckhps %xmm2,%xmm1 ## xmm1= fjxH2c fjyH2c fjxH2d fjyH2d movhps 24(%edi,%ebx,4),%xmm3 movhps 24(%edi,%edx,4),%xmm4 addps %xmm0,%xmm3 addps %xmm1,%xmm4 movlps %xmm3,24(%edi,%eax,4) movlps %xmm4,24(%edi,%ecx,4) movhps %xmm3,24(%edi,%ebx,4) movhps %xmm4,24(%edi,%edx,4) ## Second hydrogen Z forces for 4 j particles ## Just load the four Z coords into one reg. each movss 32(%edi,%eax,4),%xmm4 movss 32(%edi,%ebx,4),%xmm5 movss 32(%edi,%ecx,4),%xmm6 movss 32(%edi,%edx,4),%xmm7 ## add what we have on the stack addss nb212_fjzH2(%esp),%xmm4 addss nb212_fjzH2b(%esp),%xmm5 addss nb212_fjzH2c(%esp),%xmm6 addss nb212_fjzH2d(%esp),%xmm7 ## store back movss %xmm4,32(%edi,%eax,4) movss %xmm5,32(%edi,%ebx,4) movss %xmm6,32(%edi,%ecx,4) movss %xmm7,32(%edi,%edx,4) ## should we do one more iteration? subl $4,nb212_innerk(%esp) jl _nb_kernel212_ia32_sse.nb212_single_check jmp _nb_kernel212_ia32_sse.nb212_unroll_loop_nb_kernel212_ia32_sse.nb212_single_check: addl $4,nb212_innerk(%esp)⌨️ 快捷键说明
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