nb_kernel201_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,574 行 · 第 1/4 页
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addss 8(%eax,%ebx,4),%xmm5 shufps $0,%xmm3,%xmm3 shufps $0,%xmm4,%xmm4 shufps $0,%xmm5,%xmm5 movaps %xmm3,nb201nf_ixO(%esp) movaps %xmm4,nb201nf_iyO(%esp) movaps %xmm5,nb201nf_izO(%esp) movss %xmm0,%xmm3 movss %xmm1,%xmm4 movss %xmm2,%xmm5 addss 12(%eax,%ebx,4),%xmm0 addss 16(%eax,%ebx,4),%xmm1 addss 20(%eax,%ebx,4),%xmm2 addss 24(%eax,%ebx,4),%xmm3 addss 28(%eax,%ebx,4),%xmm4 addss 32(%eax,%ebx,4),%xmm5 shufps $0,%xmm0,%xmm0 shufps $0,%xmm1,%xmm1 shufps $0,%xmm2,%xmm2 shufps $0,%xmm3,%xmm3 shufps $0,%xmm4,%xmm4 shufps $0,%xmm5,%xmm5 movaps %xmm0,nb201nf_ixH1(%esp) movaps %xmm1,nb201nf_iyH1(%esp) movaps %xmm2,nb201nf_izH1(%esp) movaps %xmm3,nb201nf_ixH2(%esp) movaps %xmm4,nb201nf_iyH2(%esp) movaps %xmm5,nb201nf_izH2(%esp) ## clear vctot and i forces xorps %xmm4,%xmm4 movaps %xmm4,nb201nf_vctot(%esp) movl nb201nf_jindex(%ebp),%eax movl (%eax,%esi,4),%ecx ## jindex[n] movl 4(%eax,%esi,4),%edx ## jindex[n+1] subl %ecx,%edx ## number of innerloop atoms movl nb201nf_pos(%ebp),%esi movl nb201nf_jjnr(%ebp),%eax shll $2,%ecx addl %ecx,%eax movl %eax,nb201nf_innerjjnr(%esp) ## pointer to jjnr[nj0] movl %edx,%ecx subl $4,%edx addl nb201nf_ninner(%esp),%ecx movl %ecx,nb201nf_ninner(%esp) addl $0,%edx movl %edx,nb201nf_innerk(%esp) ## number of innerloop atoms jge _nb_kernel201nf_ia32_sse.nb201nf_unroll_loop jmp _nb_kernel201nf_ia32_sse.nb201nf_odd_inner_nb_kernel201nf_ia32_sse.nb201nf_unroll_loop: ## quad-unroll innerloop here movl nb201nf_innerjjnr(%esp),%edx ## pointer to jjnr[k] movl (%edx),%eax movl 4(%edx),%ebx movl 8(%edx),%ecx movl 12(%edx),%edx ## eax-edx=jnr1-4 addl $16,nb201nf_innerjjnr(%esp) ## advance pointer (unrolled 4) movl nb201nf_charge(%ebp),%esi ## base of charge[] movss (%esi,%eax,4),%xmm3 movss (%esi,%ecx,4),%xmm4 movss (%esi,%ebx,4),%xmm6 movss (%esi,%edx,4),%xmm7 shufps $0,%xmm6,%xmm3 shufps $0,%xmm7,%xmm4 shufps $136,%xmm4,%xmm3 ## constant 10001000 ;# all charges in xmm3 movaps %xmm3,%xmm4 ## and in xmm4 mulps nb201nf_iqO(%esp),%xmm3 mulps nb201nf_iqH(%esp),%xmm4 movaps %xmm3,nb201nf_qqO(%esp) movaps %xmm4,nb201nf_qqH(%esp) movl nb201nf_pos(%ebp),%esi ## base of pos[] leal (%eax,%eax,2),%eax ## replace jnr with j3 leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx ## replace jnr with j3 leal (%edx,%edx,2),%edx ## move four coordinates to xmm0-xmm2 movlps (%esi,%eax,4),%xmm4 movlps (%esi,%ecx,4),%xmm5 movss 8(%esi,%eax,4),%xmm2 movss 8(%esi,%ecx,4),%xmm6 movhps (%esi,%ebx,4),%xmm4 movhps (%esi,%edx,4),%xmm5 movss 8(%esi,%ebx,4),%xmm0 movss 8(%esi,%edx,4),%xmm1 shufps $0,%xmm0,%xmm2 shufps $0,%xmm1,%xmm6 movaps %xmm4,%xmm0 movaps %xmm4,%xmm1 shufps $136,%xmm6,%xmm2 ## constant 10001000 shufps $136,%xmm5,%xmm0 ## constant 10001000 shufps $221,%xmm5,%xmm1 ## constant 11011101 ## move ixO-izO to xmm4-xmm6 movaps nb201nf_ixO(%esp),%xmm4 movaps nb201nf_iyO(%esp),%xmm5 movaps nb201nf_izO(%esp),%xmm6 ## calc dr subps %xmm0,%xmm4 subps %xmm1,%xmm5 subps %xmm2,%xmm6 ## square it mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 mulps %xmm6,%xmm6 addps %xmm5,%xmm4 addps %xmm6,%xmm4 movaps %xmm4,%xmm7 ## rsqO in xmm7 ## move ixH1-izH1 to xmm4-xmm6 movaps nb201nf_ixH1(%esp),%xmm4 movaps nb201nf_iyH1(%esp),%xmm5 movaps nb201nf_izH1(%esp),%xmm6 ## calc dr subps %xmm0,%xmm4 subps %xmm1,%xmm5 subps %xmm2,%xmm6 ## square it mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 mulps %xmm6,%xmm6 addps %xmm5,%xmm6 addps %xmm4,%xmm6 ## rsqH1 in xmm6 ## move ixH2-izH2 to xmm3-xmm5 movaps nb201nf_ixH2(%esp),%xmm3 movaps nb201nf_iyH2(%esp),%xmm4 movaps nb201nf_izH2(%esp),%xmm5 ## calc dr subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 ## square it mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 addps %xmm4,%xmm5 addps %xmm3,%xmm5 ## rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 movaps %xmm5,%xmm0 movaps %xmm6,%xmm1 movaps %xmm7,%xmm2 mulps nb201nf_krf(%esp),%xmm0 mulps nb201nf_krf(%esp),%xmm1 mulps nb201nf_krf(%esp),%xmm2 movaps %xmm0,nb201nf_krsqH2(%esp) movaps %xmm1,nb201nf_krsqH1(%esp) movaps %xmm2,nb201nf_krsqO(%esp) ## start with rsqO - seed in xmm2 rsqrtps %xmm7,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb201nf_three(%esp),%xmm4 mulps %xmm7,%xmm2 ## rsq*lu*lu subps %xmm2,%xmm4 ## constant 30-rsq*lu*lu mulps %xmm3,%xmm4 ## lu*(3-rsq*lu*lu) mulps nb201nf_half(%esp),%xmm4 movaps %xmm4,%xmm7 ## rinvO in xmm7 ## rsqH1 - seed in xmm2 rsqrtps %xmm6,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb201nf_three(%esp),%xmm4 mulps %xmm6,%xmm2 ## rsq*lu*lu subps %xmm2,%xmm4 ## constant 30-rsq*lu*lu mulps %xmm3,%xmm4 ## lu*(3-rsq*lu*lu) mulps nb201nf_half(%esp),%xmm4 movaps %xmm4,%xmm6 ## rinvH1 in xmm6 ## rsqH2 - seed in xmm2 rsqrtps %xmm5,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb201nf_three(%esp),%xmm4 mulps %xmm5,%xmm2 ## rsq*lu*lu subps %xmm2,%xmm4 ## constant 30-rsq*lu*lu mulps %xmm3,%xmm4 ## lu*(3-rsq*lu*lu) mulps nb201nf_half(%esp),%xmm4 movaps %xmm4,%xmm5 ## rinvH2 in xmm5 ## do O interactions movaps %xmm7,%xmm0 movaps nb201nf_krsqO(%esp),%xmm1 addps %xmm1,%xmm0 subps nb201nf_crf(%esp),%xmm0 ## xmm0=rinv+ krsq-crf mulps nb201nf_qqO(%esp),%xmm0 addps nb201nf_vctot(%esp),%xmm0 movaps %xmm0,nb201nf_vctot(%esp) ## H1 interactions movaps %xmm6,%xmm7 movaps nb201nf_krsqH1(%esp),%xmm0 addps %xmm0,%xmm6 ## xmm6=rinv+ krsq subps nb201nf_crf(%esp),%xmm6 ## xmm6=rinv+ krsq-crf mulps nb201nf_qqH(%esp),%xmm6 ## vcoul addps nb201nf_vctot(%esp),%xmm6 ## H2 interactions movaps %xmm5,%xmm7 movaps nb201nf_krsqH2(%esp),%xmm0 addps %xmm0,%xmm5 ## xmm6=rinv+ krsq subps nb201nf_crf(%esp),%xmm5 ## xmm5=rinv+ krsq-crf mulps nb201nf_qqH(%esp),%xmm5 ## vcoul addps %xmm5,%xmm6 movaps %xmm6,nb201nf_vctot(%esp) ## should we do one more iteration? subl $4,nb201nf_innerk(%esp) jl _nb_kernel201nf_ia32_sse.nb201nf_odd_inner jmp _nb_kernel201nf_ia32_sse.nb201nf_unroll_loop_nb_kernel201nf_ia32_sse.nb201nf_odd_inner: addl $4,nb201nf_innerk(%esp) jnz _nb_kernel201nf_ia32_sse.nb201nf_odd_loop jmp _nb_kernel201nf_ia32_sse.nb201nf_updateouterdata_nb_kernel201nf_ia32_sse.nb201nf_odd_loop: movl nb201nf_innerjjnr(%esp),%edx ## pointer to jjnr[k] movl (%edx),%eax addl $4,nb201nf_innerjjnr(%esp) xorps %xmm4,%xmm4 movss nb201nf_iqO(%esp),%xmm4 movl nb201nf_charge(%ebp),%esi movhps nb201nf_iqH(%esp),%xmm4 movss (%esi,%eax,4),%xmm3 ## charge in xmm3 shufps $0,%xmm3,%xmm3 mulps %xmm4,%xmm3 movaps %xmm3,nb201nf_qqO(%esp) ## use oxygen qq for storage movl nb201nf_pos(%ebp),%esi leal (%eax,%eax,2),%eax ## move j coords to xmm0-xmm2 movss (%esi,%eax,4),%xmm0 movss 4(%esi,%eax,4),%xmm1 movss 8(%esi,%eax,4),%xmm2 shufps $0,%xmm0,%xmm0 shufps $0,%xmm1,%xmm1 shufps $0,%xmm2,%xmm2 movss nb201nf_ixO(%esp),%xmm3 movss nb201nf_iyO(%esp),%xmm4 movss nb201nf_izO(%esp),%xmm5 movlps nb201nf_ixH1(%esp),%xmm6 movlps nb201nf_ixH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm3 movlps nb201nf_iyH1(%esp),%xmm6 movlps nb201nf_iyH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm4 movlps nb201nf_izH1(%esp),%xmm6 movlps nb201nf_izH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 addps %xmm3,%xmm4 addps %xmm5,%xmm4 ## rsq in xmm4 movaps %xmm4,%xmm0 mulps nb201nf_krf(%esp),%xmm0 movaps %xmm0,nb201nf_krsqO(%esp) rsqrtps %xmm4,%xmm5 ## lookup seed in xmm5 movaps %xmm5,%xmm2 mulps %xmm5,%xmm5 movaps nb201nf_three(%esp),%xmm1 mulps %xmm4,%xmm5 ## rsq*lu*lu movaps nb201nf_half(%esp),%xmm0 subps %xmm5,%xmm1 ## constant 30-rsq*lu*lu mulps %xmm2,%xmm1 mulps %xmm1,%xmm0 ## xmm0=rinv ## a little trick to avoid NaNs: ## positions 0,2,and 3 are valid, but not 1. ## If it contains NaN it doesnt help to mult by 0, ## So we shuffle it and copy pos 0 to pos1! shufps $224,%xmm0,%xmm0 ## constant 11100000 movaps nb201nf_krsqO(%esp),%xmm3 addps %xmm3,%xmm0 ## xmm0=rinv+ krsq subps nb201nf_crf(%esp),%xmm0 ## xmm0=rinv+ krsq-crf mulps nb201nf_qqO(%esp),%xmm0 ## xmm0=vcoul addps nb201nf_vctot(%esp),%xmm0 movaps %xmm0,nb201nf_vctot(%esp) decl nb201nf_innerk(%esp) jz _nb_kernel201nf_ia32_sse.nb201nf_updateouterdata jmp _nb_kernel201nf_ia32_sse.nb201nf_odd_loop_nb_kernel201nf_ia32_sse.nb201nf_updateouterdata: ## get n from stack movl nb201nf_n(%esp),%esi ## get group index for i particle movl nb201nf_gid(%ebp),%edx ## base of gid[] movl (%edx,%esi,4),%edx ## ggid=gid[n] ## accumulate total potential energy and update it movaps nb201nf_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 nb201nf_Vc(%ebp),%eax addss (%eax,%edx,4),%xmm7 ## move back to mem movss %xmm7,(%eax,%edx,4) ## finish if last movl nb201nf_nn1(%esp),%ecx ## esi already loaded with n incl %esi subl %esi,%ecx jz _nb_kernel201nf_ia32_sse.nb201nf_outerend ## not last, iterate outer loop once more! movl %esi,nb201nf_n(%esp) jmp _nb_kernel201nf_ia32_sse.nb201nf_outer_nb_kernel201nf_ia32_sse.nb201nf_outerend: ## check if more outer neighborlists remain movl nb201nf_nri(%esp),%ecx ## esi already loaded with n above subl %esi,%ecx jz _nb_kernel201nf_ia32_sse.nb201nf_end ## non-zero, do one more workunit jmp _nb_kernel201nf_ia32_sse.nb201nf_threadloop_nb_kernel201nf_ia32_sse.nb201nf_end: emms movl nb201nf_nouter(%esp),%eax movl nb201nf_ninner(%esp),%ebx movl nb201nf_outeriter(%ebp),%ecx movl nb201nf_inneriter(%ebp),%edx movl %eax,(%ecx) movl %ebx,(%edx) movl nb201nf_salign(%esp),%eax addl %eax,%esp addl $376,%esp popl %edi popl %esi popl %edx popl %ecx popl %ebx popl %eax leave ret⌨️ 快捷键说明
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