nb_kernel204_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,959 行 · 第 1/5 页
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mulps %xmm1,%xmm1 movaps nb204_three(%esp),%xmm3 mulps %xmm0,%xmm1 subps %xmm1,%xmm3 mulps %xmm2,%xmm3 mulps nb204_half(%esp),%xmm3 ## rinv iO - j water addps %xmm3,%xmm6 ## xmm6=rinv+ krsq mulps nb204_two(%esp),%xmm7 subps nb204_crf(%esp),%xmm6 ## xmm6=rinv+ krsq-crf xorps %xmm1,%xmm1 movaps %xmm3,%xmm0 subps %xmm7,%xmm3 ## xmm3=rinv-2*krsq xorps %xmm4,%xmm4 mulps %xmm0,%xmm0 ## xmm0=rinvsq ## fetch charges to xmm4 (temporary) movss nb204_qqMM(%esp),%xmm4 movhps nb204_qqMH(%esp),%xmm4 mulps %xmm4,%xmm6 ## vcoul mulps %xmm4,%xmm3 ## coul part of fs addps nb204_vctot(%esp),%xmm6 mulps %xmm3,%xmm0 ## total fscal movaps %xmm6,nb204_vctot(%esp) movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 mulps nb204_dxMM(%esp),%xmm0 mulps nb204_dyMM(%esp),%xmm1 mulps nb204_dzMM(%esp),%xmm2 ## initial update for j forces xorps %xmm3,%xmm3 xorps %xmm4,%xmm4 xorps %xmm5,%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 movaps %xmm3,nb204_fjxM(%esp) movaps %xmm4,nb204_fjyM(%esp) movaps %xmm5,nb204_fjzM(%esp) addps nb204_fixM(%esp),%xmm0 addps nb204_fiyM(%esp),%xmm1 addps nb204_fizM(%esp),%xmm2 movaps %xmm0,nb204_fixM(%esp) movaps %xmm1,nb204_fiyM(%esp) movaps %xmm2,nb204_fizM(%esp) ## done with i M Now do i H1 & H2 simultaneously first get i particle coords: movaps nb204_ixH1(%esp),%xmm0 movaps nb204_iyH1(%esp),%xmm1 movaps nb204_izH1(%esp),%xmm2 movaps nb204_ixH2(%esp),%xmm3 movaps nb204_iyH2(%esp),%xmm4 movaps nb204_izH2(%esp),%xmm5 subps nb204_jxM(%esp),%xmm0 subps nb204_jyM(%esp),%xmm1 subps nb204_jzM(%esp),%xmm2 subps nb204_jxM(%esp),%xmm3 subps nb204_jyM(%esp),%xmm4 subps nb204_jzM(%esp),%xmm5 movaps %xmm0,nb204_dxH1M(%esp) movaps %xmm1,nb204_dyH1M(%esp) movaps %xmm2,nb204_dzH1M(%esp) movaps %xmm3,nb204_dxH2M(%esp) movaps %xmm4,nb204_dyH2M(%esp) movaps %xmm5,nb204_dzH2M(%esp) mulps %xmm0,%xmm0 mulps %xmm1,%xmm1 mulps %xmm2,%xmm2 mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 addps %xmm1,%xmm0 addps %xmm3,%xmm4 addps %xmm2,%xmm0 ## have rsqH1 in xmm0 addps %xmm5,%xmm4 ## have rsqH2 in xmm4 ## do invsqrt rsqrtps %xmm0,%xmm1 rsqrtps %xmm4,%xmm5 movaps %xmm1,%xmm2 movaps %xmm5,%xmm6 mulps %xmm1,%xmm1 mulps %xmm5,%xmm5 movaps nb204_three(%esp),%xmm3 movaps %xmm3,%xmm7 mulps %xmm0,%xmm1 mulps %xmm4,%xmm5 subps %xmm1,%xmm3 subps %xmm5,%xmm7 mulps %xmm2,%xmm3 mulps %xmm6,%xmm7 mulps nb204_half(%esp),%xmm3 ## rinv H1 - j water mulps nb204_half(%esp),%xmm7 ## rinv H2 - j water mulps nb204_krf(%esp),%xmm0 ## krsq mulps nb204_krf(%esp),%xmm4 ## krsq ## assemble charges in xmm6 xorps %xmm6,%xmm6 movss nb204_qqMH(%esp),%xmm6 movhps nb204_qqHH(%esp),%xmm6 movaps %xmm0,%xmm1 movaps %xmm4,%xmm5 addps %xmm3,%xmm0 ## krsq+ rinv addps %xmm7,%xmm4 ## krsq+ rinv subps nb204_crf(%esp),%xmm0 subps nb204_crf(%esp),%xmm4 mulps nb204_two(%esp),%xmm1 mulps nb204_two(%esp),%xmm5 mulps %xmm6,%xmm0 ## vcoul mulps %xmm6,%xmm4 ## vcoul addps %xmm0,%xmm4 addps nb204_vctot(%esp),%xmm4 movaps %xmm4,nb204_vctot(%esp) movaps %xmm3,%xmm0 movaps %xmm7,%xmm4 mulps %xmm3,%xmm3 mulps %xmm7,%xmm7 subps %xmm1,%xmm0 subps %xmm5,%xmm4 mulps %xmm6,%xmm0 mulps %xmm6,%xmm4 mulps %xmm3,%xmm0 ## fscal mulps %xmm4,%xmm7 ## fscal movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 mulps nb204_dxH1M(%esp),%xmm0 mulps nb204_dyH1M(%esp),%xmm1 mulps nb204_dzH1M(%esp),%xmm2 ## update forces H1 - j water movaps nb204_fjxM(%esp),%xmm3 movaps nb204_fjyM(%esp),%xmm4 movaps nb204_fjzM(%esp),%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 movaps %xmm3,nb204_fjxM(%esp) movaps %xmm4,nb204_fjyM(%esp) movaps %xmm5,nb204_fjzM(%esp) addps nb204_fixH1(%esp),%xmm0 addps nb204_fiyH1(%esp),%xmm1 addps nb204_fizH1(%esp),%xmm2 movaps %xmm0,nb204_fixH1(%esp) movaps %xmm1,nb204_fiyH1(%esp) movaps %xmm2,nb204_fizH1(%esp) ## do forces H2 - j water movaps %xmm7,%xmm0 movaps %xmm7,%xmm1 movaps %xmm7,%xmm2 mulps nb204_dxH2M(%esp),%xmm0 mulps nb204_dyH2M(%esp),%xmm1 mulps nb204_dzH2M(%esp),%xmm2 movaps nb204_fjxM(%esp),%xmm3 movaps nb204_fjyM(%esp),%xmm4 movaps nb204_fjzM(%esp),%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 movl nb204_faction(%ebp),%esi movaps %xmm3,nb204_fjxM(%esp) movaps %xmm4,nb204_fjyM(%esp) movaps %xmm5,nb204_fjzM(%esp) addps nb204_fixH2(%esp),%xmm0 addps nb204_fiyH2(%esp),%xmm1 addps nb204_fizH2(%esp),%xmm2 movaps %xmm0,nb204_fixH2(%esp) movaps %xmm1,nb204_fiyH2(%esp) movaps %xmm2,nb204_fizH2(%esp) ## update j water forces from local variables movlps 36(%esi,%eax,4),%xmm0 movlps 12(%esi,%eax,4),%xmm1 movhps 24(%esi,%eax,4),%xmm1 movaps nb204_fjxM(%esp),%xmm3 movaps nb204_fjyM(%esp),%xmm4 movaps nb204_fjzM(%esp),%xmm5 movaps %xmm5,%xmm6 movaps %xmm5,%xmm7 shufps $2,%xmm6,%xmm6 ## constant 00000010 shufps $3,%xmm7,%xmm7 ## constant 00000011 addss 44(%esi,%eax,4),%xmm5 addss 20(%esi,%eax,4),%xmm6 addss 32(%esi,%eax,4),%xmm7 movss %xmm5,44(%esi,%eax,4) movss %xmm6,20(%esi,%eax,4) movss %xmm7,32(%esi,%eax,4) movaps %xmm3,%xmm5 unpcklps %xmm4,%xmm3 unpckhps %xmm4,%xmm5 addps %xmm3,%xmm0 addps %xmm5,%xmm1 movlps %xmm0,36(%esi,%eax,4) movlps %xmm1,12(%esi,%eax,4) movhps %xmm1,24(%esi,%eax,4) decl nb204_innerk(%esp) jz _nb_kernel204_ia32_sse.nb204_updateouterdata jmp _nb_kernel204_ia32_sse.nb204_single_loop_nb_kernel204_ia32_sse.nb204_updateouterdata: movl nb204_ii3(%esp),%ecx movl nb204_faction(%ebp),%edi movl nb204_fshift(%ebp),%esi movl nb204_is3(%esp),%edx ## accumulate H1 i forces in xmm0, xmm1, xmm2 movaps nb204_fixH1(%esp),%xmm0 movaps nb204_fiyH1(%esp),%xmm1 movaps nb204_fizH1(%esp),%xmm2 movhlps %xmm0,%xmm3 movhlps %xmm1,%xmm4 movhlps %xmm2,%xmm5 addps %xmm3,%xmm0 addps %xmm4,%xmm1 addps %xmm5,%xmm2 ## sum is in 1/2 in xmm0-xmm2 movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 shufps $1,%xmm3,%xmm3 shufps $1,%xmm4,%xmm4 shufps $1,%xmm5,%xmm5 addss %xmm3,%xmm0 addss %xmm4,%xmm1 addss %xmm5,%xmm2 ## xmm0-xmm2 has single force in pos0 ## increment i force movss 12(%edi,%ecx,4),%xmm3 movss 16(%edi,%ecx,4),%xmm4 movss 20(%edi,%ecx,4),%xmm5 addss %xmm0,%xmm3 addss %xmm1,%xmm4 addss %xmm2,%xmm5 movss %xmm3,12(%edi,%ecx,4) movss %xmm4,16(%edi,%ecx,4) movss %xmm5,20(%edi,%ecx,4) ## accumulate force in xmm6/xmm7 for fshift movaps %xmm0,%xmm6 movss %xmm2,%xmm7 movlhps %xmm1,%xmm6 shufps $8,%xmm6,%xmm6 ## constant 00001000 ## accumulate H2i forces in xmm0, xmm1, xmm2 movaps nb204_fixH2(%esp),%xmm0 movaps nb204_fiyH2(%esp),%xmm1 movaps nb204_fizH2(%esp),%xmm2 movhlps %xmm0,%xmm3 movhlps %xmm1,%xmm4 movhlps %xmm2,%xmm5 addps %xmm3,%xmm0 addps %xmm4,%xmm1 addps %xmm5,%xmm2 ## sum is in 1/2 in xmm0-xmm2 movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 shufps $1,%xmm3,%xmm3 shufps $1,%xmm4,%xmm4 shufps $1,%xmm5,%xmm5 addss %xmm3,%xmm0 addss %xmm4,%xmm1 addss %xmm5,%xmm2 ## xmm0-xmm2 has single force in pos0 ## increment i force movss 24(%edi,%ecx,4),%xmm3 movss 28(%edi,%ecx,4),%xmm4 movss 32(%edi,%ecx,4),%xmm5 addss %xmm0,%xmm3 addss %xmm1,%xmm4 addss %xmm2,%xmm5 movss %xmm3,24(%edi,%ecx,4) movss %xmm4,28(%edi,%ecx,4) movss %xmm5,32(%edi,%ecx,4) ## accumulate force in xmm6/xmm7 for fshift addss %xmm2,%xmm7 movlhps %xmm1,%xmm0 shufps $8,%xmm0,%xmm0 ## constant 00001000 addps %xmm0,%xmm6 ## accumulate M i forces in xmm0, xmm1, xmm2 movaps nb204_fixM(%esp),%xmm0 movaps nb204_fiyM(%esp),%xmm1 movaps nb204_fizM(%esp),%xmm2 movhlps %xmm0,%xmm3 movhlps %xmm1,%xmm4 movhlps %xmm2,%xmm5 addps %xmm3,%xmm0 addps %xmm4,%xmm1 addps %xmm5,%xmm2 ## sum is in 1/2 in xmm0-xmm2 movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 shufps $1,%xmm3,%xmm3 shufps $1,%xmm4,%xmm4 shufps $1,%xmm5,%xmm5 addss %xmm3,%xmm0 addss %xmm4,%xmm1 addss %xmm5,%xmm2 ## xmm0-xmm2 has single force in pos0 ## increment i force movss 36(%edi,%ecx,4),%xmm3 movss 40(%edi,%ecx,4),%xmm4 movss 44(%edi,%ecx,4),%xmm5 addss %xmm0,%xmm3 addss %xmm1,%xmm4 addss %xmm2,%xmm5 movss %xmm3,36(%edi,%ecx,4) movss %xmm4,40(%edi,%ecx,4) movss %xmm5,44(%edi,%ecx,4) ## accumulate force in xmm6/xmm7 for fshift addss %xmm2,%xmm7 movlhps %xmm1,%xmm0 shufps $8,%xmm0,%xmm0 ## constant 00001000 addps %xmm0,%xmm6 ## increment fshift force movlps (%esi,%edx,4),%xmm3 movss 8(%esi,%edx,4),%xmm4 addps %xmm6,%xmm3 addss %xmm7,%xmm4 movlps %xmm3,(%esi,%edx,4) movss %xmm4,8(%esi,%edx,4) ## get n from stack movl nb204_n(%esp),%esi ## get group index for i particle movl nb204_gid(%ebp),%edx ## base of gid[] movl (%edx,%esi,4),%edx ## ggid=gid[n] ## accumulate total potential energy and update it movaps nb204_vctot(%esp),%xmm7 ## accumulate movhlps %xmm7,%xmm6 addps %xmm6,%xmm7 ## pos 0-1 in xmm7 have the sum now movaps %xmm7,%xmm6 shufps $1,%xmm6,%xmm6 addss %xmm6,%xmm7 ## add earlier value from mem movl nb204_Vc(%ebp),%eax addss (%eax,%edx,4),%xmm7 ## move back to mem movss %xmm7,(%eax,%edx,4) ## finish if last movl nb204_nn1(%esp),%ecx ## esi already loaded with n incl %esi subl %esi,%ecx jz _nb_kernel204_ia32_sse.nb204_outerend ## not last, iterate outer loop once more! movl %esi,nb204_n(%esp) jmp _nb_kernel204_ia32_sse.nb204_outer_nb_kernel204_ia32_sse.nb204_outerend: ## check if more outer neighborlists remain movl nb204_nri(%esp),%ecx ## esi already loaded with n above subl %esi,%ecx jz _nb_kernel204_ia32_sse.nb204_end ## non-zero, do one more workunit jmp _nb_kernel204_ia32_sse.nb204_threadloop_nb_kernel204_ia32_sse.nb204_end: emms movl nb204_nouter(%esp),%eax movl nb204_ninner(%esp),%ebx movl nb204_outeriter(%ebp),%ecx movl nb204_inneriter(%ebp),%edx movl %eax,(%ecx) movl %ebx,(%edx) movl nb204_salign(%esp),%eax addl %eax,%esp addl $1480,%esp popl %edi⌨️ 快捷键说明
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