nb_kernel332_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,043 行 · 第 1/5 页
S
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cvttps2pi %xmm1,%mm6 cvttps2pi %xmm2,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm2 movlhps %xmm2,%xmm3 subps %xmm3,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $2,%mm6 pslld $2,%mm7 movd %mm6,%eax psrlq $32,%mm6 movd %mm7,%ecx psrlq $32,%mm7 movd %mm6,%ebx movd %mm7,%edx leal (%eax,%eax,2),%eax leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx leal (%edx,%edx,2),%edx movlps (%esi,%eax,4),%xmm5 movlps (%esi,%ecx,4),%xmm7 movhps (%esi,%ebx,4),%xmm5 movhps (%esi,%edx,4),%xmm7 ## got half coulomb table movaps %xmm5,%xmm4 shufps $136,%xmm7,%xmm4 ## constant 10001000 shufps $221,%xmm7,%xmm5 ## constant 11011101 movlps 8(%esi,%eax,4),%xmm7 movlps 8(%esi,%ecx,4),%xmm3 movhps 8(%esi,%ebx,4),%xmm7 movhps 8(%esi,%edx,4),%xmm3 ## other half of coulomb table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## coulomb table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb332_two(%esp),%xmm7 ## two*Heps2 movaps nb332_qqHH(%esp),%xmm3 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm3,%xmm5 ## vcoul=qq*VV mulps %xmm7,%xmm3 ## fijC=FF*qq ## at this point mm5 contains vcoul and mm3 fijC addps nb332_vctot(%esp),%xmm5 movaps %xmm5,nb332_vctot(%esp) xorps %xmm1,%xmm1 mulps nb332_tsc(%esp),%xmm3 mulps %xmm0,%xmm3 subps %xmm3,%xmm1 movaps %xmm1,%xmm0 movaps %xmm1,%xmm2 movaps nb332_fjxH2(%esp),%xmm3 movaps nb332_fjyH2(%esp),%xmm4 movaps nb332_fjzH2(%esp),%xmm5 mulps nb332_dxH1H2(%esp),%xmm0 mulps nb332_dyH1H2(%esp),%xmm1 mulps nb332_dzH1H2(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb332_fixH1(%esp),%xmm0 addps nb332_fiyH1(%esp),%xmm1 addps nb332_fizH1(%esp),%xmm2 movaps %xmm3,nb332_fjxH2(%esp) movaps %xmm4,nb332_fjyH2(%esp) movaps %xmm5,nb332_fjzH2(%esp) movaps %xmm0,nb332_fixH1(%esp) movaps %xmm1,nb332_fiyH1(%esp) movaps %xmm2,nb332_fizH1(%esp) ## H2-O interaction movaps nb332_rinvH2O(%esp),%xmm0 movaps %xmm0,%xmm1 mulps nb332_rsqH2O(%esp),%xmm1 ## xmm1=r mulps nb332_tsc(%esp),%xmm1 movhlps %xmm1,%xmm2 cvttps2pi %xmm1,%mm6 cvttps2pi %xmm2,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm2 movlhps %xmm2,%xmm3 subps %xmm3,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $2,%mm6 pslld $2,%mm7 movd %mm6,%eax psrlq $32,%mm6 movd %mm7,%ecx psrlq $32,%mm7 movd %mm6,%ebx movd %mm7,%edx leal (%eax,%eax,2),%eax leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx leal (%edx,%edx,2),%edx movlps (%esi,%eax,4),%xmm5 movlps (%esi,%ecx,4),%xmm7 movhps (%esi,%ebx,4),%xmm5 movhps (%esi,%edx,4),%xmm7 ## got half coulomb table movaps %xmm5,%xmm4 shufps $136,%xmm7,%xmm4 ## constant 10001000 shufps $221,%xmm7,%xmm5 ## constant 11011101 movlps 8(%esi,%eax,4),%xmm7 movlps 8(%esi,%ecx,4),%xmm3 movhps 8(%esi,%ebx,4),%xmm7 movhps 8(%esi,%edx,4),%xmm3 ## other half of coulomb table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## coulomb table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb332_two(%esp),%xmm7 ## two*Heps2 movaps nb332_qqOH(%esp),%xmm3 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm3,%xmm5 ## vcoul=qq*VV mulps %xmm7,%xmm3 ## fijC=FF*qq ## at this point mm5 contains vcoul and mm3 fijC addps nb332_vctot(%esp),%xmm5 movaps %xmm5,nb332_vctot(%esp) xorps %xmm1,%xmm1 mulps nb332_tsc(%esp),%xmm3 mulps %xmm0,%xmm3 subps %xmm3,%xmm1 movaps %xmm1,%xmm0 movaps %xmm1,%xmm2 movaps nb332_fjxO(%esp),%xmm3 movaps nb332_fjyO(%esp),%xmm4 movaps nb332_fjzO(%esp),%xmm5 mulps nb332_dxH2O(%esp),%xmm0 mulps nb332_dyH2O(%esp),%xmm1 mulps nb332_dzH2O(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb332_fixH2(%esp),%xmm0 addps nb332_fiyH2(%esp),%xmm1 addps nb332_fizH2(%esp),%xmm2 movaps %xmm3,nb332_fjxO(%esp) movaps %xmm4,nb332_fjyO(%esp) movaps %xmm5,nb332_fjzO(%esp) movaps %xmm0,nb332_fixH2(%esp) movaps %xmm1,nb332_fiyH2(%esp) movaps %xmm2,nb332_fizH2(%esp) ## H2-H1 interaction movaps nb332_rinvH2H1(%esp),%xmm0 movaps %xmm0,%xmm1 mulps nb332_rsqH2H1(%esp),%xmm1 ## xmm1=r mulps nb332_tsc(%esp),%xmm1 movhlps %xmm1,%xmm2 cvttps2pi %xmm1,%mm6 cvttps2pi %xmm2,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm2 movlhps %xmm2,%xmm3 subps %xmm3,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $2,%mm6 pslld $2,%mm7 movd %mm6,%eax psrlq $32,%mm6 movd %mm7,%ecx psrlq $32,%mm7 movd %mm6,%ebx movd %mm7,%edx leal (%eax,%eax,2),%eax leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx leal (%edx,%edx,2),%edx movlps (%esi,%eax,4),%xmm5 movlps (%esi,%ecx,4),%xmm7 movhps (%esi,%ebx,4),%xmm5 movhps (%esi,%edx,4),%xmm7 ## got half coulomb table movaps %xmm5,%xmm4 shufps $136,%xmm7,%xmm4 ## constant 10001000 shufps $221,%xmm7,%xmm5 ## constant 11011101 movlps 8(%esi,%eax,4),%xmm7 movlps 8(%esi,%ecx,4),%xmm3 movhps 8(%esi,%ebx,4),%xmm7 movhps 8(%esi,%edx,4),%xmm3 ## other half of coulomb table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## coulomb table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb332_two(%esp),%xmm7 ## two*Heps2 movaps nb332_qqHH(%esp),%xmm3 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm3,%xmm5 ## vcoul=qq*VV mulps %xmm7,%xmm3 ## fijC=FF*qq ## at this point mm5 contains vcoul and mm3 fijC addps nb332_vctot(%esp),%xmm5 movaps %xmm5,nb332_vctot(%esp) xorps %xmm1,%xmm1 mulps nb332_tsc(%esp),%xmm3 mulps %xmm0,%xmm3 subps %xmm3,%xmm1 movaps %xmm1,%xmm0 movaps %xmm1,%xmm2 movaps nb332_fjxH1(%esp),%xmm3 movaps nb332_fjyH1(%esp),%xmm4 movaps nb332_fjzH1(%esp),%xmm5 mulps nb332_dxH2H1(%esp),%xmm0 mulps nb332_dyH2H1(%esp),%xmm1 mulps nb332_dzH2H1(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb332_fixH2(%esp),%xmm0 addps nb332_fiyH2(%esp),%xmm1 addps nb332_fizH2(%esp),%xmm2 movaps %xmm3,nb332_fjxH1(%esp) movaps %xmm4,nb332_fjyH1(%esp) movaps %xmm5,nb332_fjzH1(%esp) movaps %xmm0,nb332_fixH2(%esp) movaps %xmm1,nb332_fiyH2(%esp) movaps %xmm2,nb332_fizH2(%esp) ## H2-H2 interaction movaps nb332_rinvH2H2(%esp),%xmm0 movaps %xmm0,%xmm1 mulps nb332_rsqH2H2(%esp),%xmm1 ## xmm1=r mulps nb332_tsc(%esp),%xmm1 movhlps %xmm1,%xmm2 cvttps2pi %xmm1,%mm6 cvttps2pi %xmm2,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm2 movlhps %xmm2,%xmm3 subps %xmm3,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $2,%mm6 pslld $2,%mm7 movd %mm6,%eax psrlq $32,%mm6 movd %mm7,%ecx psrlq $32,%mm7 movd %mm6,%ebx movd %mm7,%edx leal (%eax,%eax,2),%eax leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx leal (%edx,%edx,2),%edx movlps (%esi,%eax,4),%xmm5 movlps (%esi,%ecx,4),%xmm7 movhps (%esi,%ebx,4),%xmm5 movhps (%esi,%edx,4),%xmm7 ## got half coulomb table movaps %xmm5,%xmm4 shufps $136,%xmm7,%xmm4 ## constant 10001000 shufps $221,%xmm7,%xmm5 ## constant 11011101 movlps 8(%esi,%eax,4),%xmm7 movlps 8(%esi,%ecx,4),%xmm3 movhps 8(%esi,%ebx,4),%xmm7 movhps 8(%esi,%edx,4),%xmm3 ## other half of coulomb table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## coulomb table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb332_two(%esp),%xmm7 ## two*Heps2 movaps nb332_qqHH(%esp),%xmm3 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm3,%xmm5 ## vcoul=qq*VV mulps %xmm7,%xmm3 ## fijC=FF*qq ## at this point mm5 contains vcoul and mm3 fijC addps nb332_vctot(%esp),%xmm5 movaps %xmm5,nb332_vctot(%esp) xorps %xmm1,%xmm1 mulps nb332_tsc(%esp),%xmm3 mulps %xmm0,%xmm3 subps %xmm3,%xmm1 movaps %xmm1,%xmm0 movaps %xmm1,%xmm2 movaps nb332_fjxH2(%esp),%xmm3 movaps nb332_fjyH2(%esp),%xmm4 movaps nb332_fjzH2(%esp),%xmm5 mulps nb332_dxH2H2(%esp),%xmm0 mulps nb332_dyH2H2(%esp),%xmm1 mulps nb332_dzH2H2(%esp),%xmm2 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 addps nb332_fixH2(%esp),%xmm0 addps nb332_fiyH2(%esp),%xmm1 addps nb332_fizH2(%esp),%xmm2 movaps %xmm3,nb332_fjxH2(%esp) movaps %xmm4,nb332_fjyH2(%esp) movaps %xmm5,nb332_fjzH2(%esp) movaps %xmm0,nb332_fixH2(%esp) movaps %xmm1,nb332_fiyH2(%esp) movaps %xmm2,nb332_fizH2(%esp) movl nb332_faction(%ebp),%edi movd %mm0,%eax movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx ## 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 nb332_fjxO(%esp),%xmm0 ## xmm0= fjxOa fjxOb fjxOc fjxOd movaps nb332_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 nb332_fjzO(%esp),%xmm0 ## xmm0= fjzOa fjzOb fjzOc fjzOd movaps nb332_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)⌨️ 快捷键说明
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