nb_kernel111_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,686 行 · 第 1/4 页
S
1,686 行
movaps nb111_iyH1(%esp),%xmm5 movaps nb111_izH1(%esp),%xmm6 ## calc dr subps %xmm0,%xmm4 subps %xmm1,%xmm5 subps %xmm2,%xmm6 ## store dr movaps %xmm4,nb111_dxH1(%esp) movaps %xmm5,nb111_dyH1(%esp) movaps %xmm6,nb111_dzH1(%esp) ## 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 nb111_ixH2(%esp),%xmm3 movaps nb111_iyH2(%esp),%xmm4 movaps nb111_izH2(%esp),%xmm5 ## calc dr subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 ## store dr movaps %xmm3,nb111_dxH2(%esp) movaps %xmm4,nb111_dyH2(%esp) movaps %xmm5,nb111_dzH2(%esp) ## 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 ## start with rsqO - seed in xmm2 rsqrtps %xmm7,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb111_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 nb111_half(%esp),%xmm4 movaps %xmm4,%xmm7 ## rinvO in xmm7 ## rsqH1 - seed in xmm2 rsqrtps %xmm6,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb111_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 nb111_half(%esp),%xmm4 movaps %xmm4,%xmm6 ## rinvH1 in xmm6 ## rsqH2 - seed in xmm2 rsqrtps %xmm5,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb111_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 nb111_half(%esp),%xmm4 movaps %xmm4,%xmm5 ## rinvH2 in xmm5 ## do O interactions movaps %xmm7,%xmm4 mulps %xmm4,%xmm4 ## xmm7=rinv, xmm4=rinvsq movaps %xmm4,%xmm1 mulps %xmm4,%xmm1 mulps %xmm4,%xmm1 ## xmm1=rinvsix movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=rinvtwelve mulps nb111_qqO(%esp),%xmm7 ## xmm7=vcoul mulps nb111_c6(%esp),%xmm1 mulps nb111_c12(%esp),%xmm2 movaps %xmm2,%xmm3 subps %xmm1,%xmm3 ## Vvdw=Vvdw12-Vvdw6 addps nb111_Vvdwtot(%esp),%xmm3 mulps nb111_six(%esp),%xmm1 mulps nb111_twelve(%esp),%xmm2 subps %xmm1,%xmm2 addps %xmm7,%xmm2 mulps %xmm2,%xmm4 ## total fsO in xmm4 addps nb111_vctot(%esp),%xmm7 movaps %xmm3,nb111_Vvdwtot(%esp) movaps %xmm7,nb111_vctot(%esp) movaps nb111_dxO(%esp),%xmm0 movaps nb111_dyO(%esp),%xmm1 movaps nb111_dzO(%esp),%xmm2 mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 ## update O forces movaps nb111_fixO(%esp),%xmm3 movaps nb111_fiyO(%esp),%xmm4 movaps nb111_fizO(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb111_fixO(%esp) movaps %xmm4,nb111_fiyO(%esp) movaps %xmm7,nb111_fizO(%esp) ## update j forces with water O movaps %xmm0,nb111_fjx(%esp) movaps %xmm1,nb111_fjy(%esp) movaps %xmm2,nb111_fjz(%esp) ## H1 interactions movaps %xmm6,%xmm4 mulps %xmm4,%xmm4 ## xmm6=rinv, xmm4=rinvsq mulps nb111_qqH(%esp),%xmm6 ## xmm6=vcoul mulps %xmm6,%xmm4 ## total fsH1 in xmm4 addps nb111_vctot(%esp),%xmm6 movaps nb111_dxH1(%esp),%xmm0 movaps nb111_dyH1(%esp),%xmm1 movaps nb111_dzH1(%esp),%xmm2 movaps %xmm6,nb111_vctot(%esp) mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 ## update H1 forces movaps nb111_fixH1(%esp),%xmm3 movaps nb111_fiyH1(%esp),%xmm4 movaps nb111_fizH1(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb111_fixH1(%esp) movaps %xmm4,nb111_fiyH1(%esp) movaps %xmm7,nb111_fizH1(%esp) ## update j forces with water H1 addps nb111_fjx(%esp),%xmm0 addps nb111_fjy(%esp),%xmm1 addps nb111_fjz(%esp),%xmm2 movaps %xmm0,nb111_fjx(%esp) movaps %xmm1,nb111_fjy(%esp) movaps %xmm2,nb111_fjz(%esp) ## H2 interactions movaps %xmm5,%xmm4 mulps %xmm4,%xmm4 ## xmm5=rinv, xmm4=rinvsq mulps nb111_qqH(%esp),%xmm5 ## xmm5=vcoul mulps %xmm5,%xmm4 ## total fsH1 in xmm4 addps nb111_vctot(%esp),%xmm5 movaps nb111_dxH2(%esp),%xmm0 movaps nb111_dyH2(%esp),%xmm1 movaps nb111_dzH2(%esp),%xmm2 movaps %xmm5,nb111_vctot(%esp) mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 ## update H2 forces movaps nb111_fixH2(%esp),%xmm3 movaps nb111_fiyH2(%esp),%xmm4 movaps nb111_fizH2(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb111_fixH2(%esp) movaps %xmm4,nb111_fiyH2(%esp) movaps %xmm7,nb111_fizH2(%esp) movl nb111_faction(%ebp),%edi ## update j forces addps nb111_fjx(%esp),%xmm0 addps nb111_fjy(%esp),%xmm1 addps nb111_fjz(%esp),%xmm2 movlps (%edi,%eax,4),%xmm4 movlps (%edi,%ecx,4),%xmm7 movhps (%edi,%ebx,4),%xmm4 movhps (%edi,%edx,4),%xmm7 movaps %xmm4,%xmm3 shufps $136,%xmm7,%xmm3 ## constant 10001000 shufps $221,%xmm7,%xmm4 ## constant 11011101 ## xmm3 has fjx, xmm4 has fjy subps %xmm0,%xmm3 subps %xmm1,%xmm4 ## unpack them back for storing movaps %xmm3,%xmm7 unpcklps %xmm4,%xmm7 unpckhps %xmm4,%xmm3 movlps %xmm7,(%edi,%eax,4) movlps %xmm3,(%edi,%ecx,4) movhps %xmm7,(%edi,%ebx,4) movhps %xmm3,(%edi,%edx,4) ## finally z forces movss 8(%edi,%eax,4),%xmm0 movss 8(%edi,%ebx,4),%xmm1 movss 8(%edi,%ecx,4),%xmm3 movss 8(%edi,%edx,4),%xmm4 subss %xmm2,%xmm0 shufps $229,%xmm2,%xmm2 ## constant 11100101 subss %xmm2,%xmm1 shufps $234,%xmm2,%xmm2 ## constant 11101010 subss %xmm2,%xmm3 shufps $255,%xmm2,%xmm2 ## constant 11111111 subss %xmm2,%xmm4 movss %xmm0,8(%edi,%eax,4) movss %xmm1,8(%edi,%ebx,4) movss %xmm3,8(%edi,%ecx,4) movss %xmm4,8(%edi,%edx,4) ## should we do one more iteration? subl $4,nb111_innerk(%esp) jl _nb_kernel111_ia32_sse.nb111_odd_inner jmp _nb_kernel111_ia32_sse.nb111_unroll_loop_nb_kernel111_ia32_sse.nb111_odd_inner: addl $4,nb111_innerk(%esp) jnz _nb_kernel111_ia32_sse.nb111_odd_loop jmp _nb_kernel111_ia32_sse.nb111_updateouterdata_nb_kernel111_ia32_sse.nb111_odd_loop: movl nb111_innerjjnr(%esp),%edx ## pointer to jjnr[k] movl (%edx),%eax addl $4,nb111_innerjjnr(%esp) xorps %xmm4,%xmm4 movss nb111_iqO(%esp),%xmm4 movl nb111_charge(%ebp),%esi movhps nb111_iqH(%esp),%xmm4 movss (%esi,%eax,4),%xmm3 ## charge in xmm3 shufps $0,%xmm3,%xmm3 mulps %xmm4,%xmm3 movaps %xmm3,nb111_qqO(%esp) ## use oxygen qq for storage xorps %xmm6,%xmm6 movl nb111_type(%ebp),%esi movl (%esi,%eax,4),%ebx movl nb111_vdwparam(%ebp),%esi shll %ebx addl nb111_ntia(%esp),%ebx movlps (%esi,%ebx,4),%xmm6 movaps %xmm6,%xmm7 shufps $252,%xmm6,%xmm6 ## constant 11111100 shufps $253,%xmm7,%xmm7 ## constant 11111101 movaps %xmm6,nb111_c6(%esp) movaps %xmm7,nb111_c12(%esp) movl nb111_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 nb111_ixO(%esp),%xmm3 movss nb111_iyO(%esp),%xmm4 movss nb111_izO(%esp),%xmm5 movlps nb111_ixH1(%esp),%xmm6 movlps nb111_ixH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm3 movlps nb111_iyH1(%esp),%xmm6 movlps nb111_iyH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm4 movlps nb111_izH1(%esp),%xmm6 movlps nb111_izH2(%esp),%xmm7 unpcklps %xmm7,%xmm6 movlhps %xmm6,%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 movaps %xmm3,nb111_dxO(%esp) movaps %xmm4,nb111_dyO(%esp) movaps %xmm5,nb111_dzO(%esp) mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 addps %xmm3,%xmm4 addps %xmm5,%xmm4 ## rsq in xmm4 rsqrtps %xmm4,%xmm5 ## lookup seed in xmm5 movaps %xmm5,%xmm2 mulps %xmm5,%xmm5 movaps nb111_three(%esp),%xmm1 mulps %xmm4,%xmm5 ## rsq*lu*lu movaps nb111_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 %xmm0,%xmm4 mulps %xmm4,%xmm4 ## xmm4=rinvsq movaps %xmm4,%xmm1 mulss %xmm4,%xmm1 movaps nb111_qqO(%esp),%xmm3 mulss %xmm4,%xmm1 ## xmm1=rinvsix movaps %xmm1,%xmm2 mulss %xmm2,%xmm2 ## xmm2=rinvtwelve mulps %xmm0,%xmm3 ## xmm3=vcoul mulps nb111_c6(%esp),%xmm1 mulps nb111_c12(%esp),%xmm2 movaps %xmm2,%xmm5 subss %xmm1,%xmm5 ## Vvdw=Vvdw12-Vvdw6 addps nb111_Vvdwtot(%esp),%xmm5 mulss nb111_six(%esp),%xmm1 mulss nb111_twelve(%esp),%xmm2 subss %xmm1,%xmm2 addps %xmm3,%xmm2 mulps %xmm2,%xmm4 ## xmm4=total fscal addps nb111_vctot(%esp),%xmm3 movaps nb111_dxO(%esp),%xmm0 movaps nb111_dyO(%esp),%xmm1 movaps nb111_dzO(%esp),%xmm2 movaps %xmm3,nb111_vctot(%esp) movaps %xmm5,nb111_Vvdwtot(%esp) mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 ## xmm0-xmm2 contains tx-tz (partial force) movss nb111_fixO(%esp),%xmm3 movss nb111_fiyO(%esp),%xmm4 movss nb111_fizO(%esp),%xmm5 addss %xmm0,%xmm3 addss %xmm1,%xmm4 addss %xmm2,%xmm5 movss %xmm3,nb111_fixO(%esp) movss %xmm4,nb111_fiyO(%esp) movss %xmm5,nb111_fizO(%esp) ## updated the O force now do the H's movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 shufps $230,%xmm3,%xmm3 ## constant 11100110 ;# shift right shufps $230,%xmm4,%xmm4 ## constant 11100110 shufps $230,%xmm5,%xmm5 ## constant 11100110 addss nb111_fixH1(%esp),%xmm3 addss nb111_fiyH1(%esp),%xmm4 addss nb111_fizH1(%esp),%xmm5 movss %xmm3,nb111_fixH1(%esp) movss %xmm4,nb111_fiyH1(%esp) movss %xmm5,nb111_fizH1(%esp) ## updated the H1 force movl nb111_faction(%ebp),%edi shufps $231,%xmm3,%xmm3 ## constant 11100111 ;# shift right shufps $231,%xmm4,%xmm4 ## constant 11100111 shufps $231,%xmm5,%xmm5 ## constant 11100111 addss nb111_fixH2(%esp),%xmm3 addss nb111_fiyH2(%esp),%xmm4 addss nb111_fizH2(%esp),%xmm5 movss %xmm3,nb111_fixH2(%esp) movss %xmm4,nb111_fiyH2(%esp) movss %xmm5,nb111_fizH2(%esp) ## updated the H2 force ## the fj's - start by accumulating the tx/ty/tz force in xmm0, xmm1 xorps %xmm5,%xmm5 movaps %xmm0,%xmm3 movlps (%edi,%eax,4),%xmm6 movss 8(%edi,%eax,4),%xmm7 unpcklps %xmm1,%xmm3 movlhps %xmm5,%xmm3 unpckhps %xmm1,%xmm0 addps %xmm3,%xmm0 movhlps %xmm0,%xmm3 addps %xmm3,%xmm0 ## x,y sum in xmm0 movhlps %xmm2,%xmm1 addss %xmm1,%xmm2 shufps $1,%xmm1,%xmm1 addss %xmm1,%xmm2 ## z sum in xmm2 subps %xmm0,%xmm6 subss %xmm2,%xmm7 movlps %xmm6,(%edi,%eax,4) movss %xmm7,8(%edi,%eax,4) decl nb111_innerk(%esp) jz _nb_kernel111_ia32_sse.nb111_updateouterdata jmp _nb_kernel111_ia32_sse.nb111_odd_loop_nb_kernel111_ia32_sse.nb111_updateouterdata: movl nb111_ii3(%esp),%ecx movl nb111_faction(%ebp),%edi movl nb111_fshift(%ebp),%esi movl nb111_is3(%esp),%edx ## accumulate Oi forces in xmm0, xmm1, xmm2 movaps nb111_fixO(%esp),%xmm0 movaps nb111_fiyO(%esp),%xmm1 movaps nb111_fizO(%esp),%xmm2 movhlps %xmm0,%xmm3 movhlps %xmm1,%xmm4⌨️ 快捷键说明
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