nb_kernel131_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,004 行 · 第 1/5 页
S
2,004 行
## move ixO-izO to xmm4-xmm6 movaps nb131_ixO(%esp),%xmm4 movaps nb131_iyO(%esp),%xmm5 movaps nb131_izO(%esp),%xmm6 ## calc dr subps %xmm0,%xmm4 subps %xmm1,%xmm5 subps %xmm2,%xmm6 ## store dr movaps %xmm4,nb131_dxO(%esp) movaps %xmm5,nb131_dyO(%esp) movaps %xmm6,nb131_dzO(%esp) ## 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 nb131_ixH1(%esp),%xmm4 movaps nb131_iyH1(%esp),%xmm5 movaps nb131_izH1(%esp),%xmm6 ## calc dr subps %xmm0,%xmm4 subps %xmm1,%xmm5 subps %xmm2,%xmm6 ## store dr movaps %xmm4,nb131_dxH1(%esp) movaps %xmm5,nb131_dyH1(%esp) movaps %xmm6,nb131_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 nb131_ixH2(%esp),%xmm3 movaps nb131_iyH2(%esp),%xmm4 movaps nb131_izH2(%esp),%xmm5 ## calc dr subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 ## store dr movaps %xmm3,nb131_dxH2(%esp) movaps %xmm4,nb131_dyH2(%esp) movaps %xmm5,nb131_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 (still in xmm7) - seed to xmm2 rsqrtps %xmm7,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb131_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 nb131_half(%esp),%xmm4 movaps %xmm4,nb131_rinvO(%esp) ## rinvO in xmm0, rsqO in xmm7 ## rsqH1 - seed in xmm2 rsqrtps %xmm6,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb131_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 nb131_half(%esp),%xmm4 movaps %xmm4,nb131_rinvH1(%esp) ## rinvH1 in xmm6 ## rsqH2 - seed in xmm2 rsqrtps %xmm5,%xmm2 movaps %xmm2,%xmm3 mulps %xmm2,%xmm2 movaps nb131_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 nb131_half(%esp),%xmm4 movaps %xmm4,nb131_rinvH2(%esp) ## rinvH2 in xmm5 ## do O table interactions - rsqO in xmm7. mulps nb131_rinvO(%esp),%xmm7 mulps nb131_tsc(%esp),%xmm7 ## rtab movhlps %xmm7,%xmm5 cvttps2pi %xmm7,%mm6 cvttps2pi %xmm5,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm6 cvtpi2ps %mm7,%xmm5 movlhps %xmm5,%xmm6 subps %xmm6,%xmm7 movaps %xmm7,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $3,%mm6 pslld $3,%mm7 movd %eax,%mm0 movd %ebx,%mm1 movd %ecx,%mm2 movd %edx,%mm3 movl nb131_VFtab(%ebp),%esi movd %mm6,%eax psrlq $32,%mm6 movd %mm7,%ecx psrlq $32,%mm7 movd %mm6,%ebx movd %mm7,%edx ## dispersion movlps (%esi,%eax,4),%xmm5 movlps (%esi,%ecx,4),%xmm7 movhps (%esi,%ebx,4),%xmm5 movhps (%esi,%edx,4),%xmm7 ## got half dispersion 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 dispersion table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## dispersion table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb131_two(%esp),%xmm7 ## two*Heps2 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV movaps nb131_c6(%esp),%xmm4 mulps %xmm4,%xmm7 ## fijD mulps %xmm4,%xmm5 ## Vvdw6 mulps nb131_tsc(%esp),%xmm7 ## put scalar force on stack Update Vvdwtot directly addps nb131_Vvdwtot(%esp),%xmm5 movaps %xmm7,nb131_fstmp(%esp) movaps %xmm5,nb131_Vvdwtot(%esp) ## repulsion movlps 16(%esi,%eax,4),%xmm5 movlps 16(%esi,%ecx,4),%xmm7 movhps 16(%esi,%ebx,4),%xmm5 movhps 16(%esi,%edx,4),%xmm7 ## got half repulsion table movaps %xmm5,%xmm4 shufps $136,%xmm7,%xmm4 ## constant 10001000 shufps $221,%xmm7,%xmm5 ## constant 11011101 movlps 24(%esi,%eax,4),%xmm7 movlps 24(%esi,%ecx,4),%xmm3 movhps 24(%esi,%ebx,4),%xmm7 movhps 24(%esi,%edx,4),%xmm3 ## other half of repulsion table movaps %xmm7,%xmm6 shufps $136,%xmm3,%xmm6 ## constant 10001000 shufps $221,%xmm3,%xmm7 ## constant 11011101 ## table ready, in xmm4-xmm7 mulps %xmm1,%xmm6 ## xmm6=Geps mulps %xmm2,%xmm7 ## xmm7=Heps2 addps %xmm6,%xmm5 addps %xmm7,%xmm5 ## xmm5=Fp mulps nb131_two(%esp),%xmm7 ## two*Heps2 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV movaps nb131_c12(%esp),%xmm4 mulps %xmm4,%xmm7 ## fijR mulps %xmm4,%xmm5 ## Vvdw12 mulps nb131_tsc(%esp),%xmm7 addps nb131_fstmp(%esp),%xmm7 movaps %xmm7,nb131_fstmp(%esp) addps nb131_Vvdwtot(%esp),%xmm5 movaps %xmm5,nb131_Vvdwtot(%esp) ## analytical coulomb movaps nb131_rinvO(%esp),%xmm0 movaps %xmm0,%xmm2 mulps nb131_qqO(%esp),%xmm2 movaps %xmm2,%xmm3 addps nb131_vctot(%esp),%xmm2 movaps %xmm2,nb131_vctot(%esp) mulps %xmm0,%xmm3 subps nb131_fstmp(%esp),%xmm3 mulps %xmm0,%xmm3 movaps nb131_dxO(%esp),%xmm0 movaps nb131_dyO(%esp),%xmm1 movaps nb131_dzO(%esp),%xmm2 mulps %xmm3,%xmm0 mulps %xmm3,%xmm1 mulps %xmm3,%xmm2 movd %mm0,%eax movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx ## update O forces movaps nb131_fixO(%esp),%xmm3 movaps nb131_fiyO(%esp),%xmm4 movaps nb131_fizO(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb131_fixO(%esp) movaps %xmm4,nb131_fiyO(%esp) movaps %xmm7,nb131_fizO(%esp) ## update j forces with water O movaps %xmm0,nb131_fjx(%esp) movaps %xmm1,nb131_fjy(%esp) movaps %xmm2,nb131_fjz(%esp) ## H1 interactions movaps nb131_rinvH1(%esp),%xmm0 movaps %xmm0,%xmm2 mulps nb131_qqH(%esp),%xmm2 movaps %xmm2,%xmm3 addps nb131_vctot(%esp),%xmm2 movaps %xmm2,nb131_vctot(%esp) mulps %xmm0,%xmm3 mulps %xmm0,%xmm3 movaps nb131_dxH1(%esp),%xmm0 movaps nb131_dyH1(%esp),%xmm1 movaps nb131_dzH1(%esp),%xmm2 mulps %xmm3,%xmm0 mulps %xmm3,%xmm1 mulps %xmm3,%xmm2 ## update H1 forces movaps nb131_fixH1(%esp),%xmm3 movaps nb131_fiyH1(%esp),%xmm4 movaps nb131_fizH1(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb131_fixH1(%esp) movaps %xmm4,nb131_fiyH1(%esp) movaps %xmm7,nb131_fizH1(%esp) ## update j forces with water H1 addps nb131_fjx(%esp),%xmm0 addps nb131_fjy(%esp),%xmm1 addps nb131_fjz(%esp),%xmm2 movaps %xmm0,nb131_fjx(%esp) movaps %xmm1,nb131_fjy(%esp) movaps %xmm2,nb131_fjz(%esp) ## H2 interactions movaps nb131_rinvH2(%esp),%xmm0 movaps %xmm0,%xmm2 mulps nb131_qqH(%esp),%xmm2 movaps %xmm2,%xmm3 addps nb131_vctot(%esp),%xmm2 movaps %xmm2,nb131_vctot(%esp) mulps %xmm0,%xmm3 mulps %xmm0,%xmm3 movaps nb131_dxH2(%esp),%xmm0 movaps nb131_dyH2(%esp),%xmm1 movaps nb131_dzH2(%esp),%xmm2 mulps %xmm3,%xmm0 mulps %xmm3,%xmm1 mulps %xmm3,%xmm2 ## update H2 forces movaps nb131_fixH2(%esp),%xmm3 movaps nb131_fiyH2(%esp),%xmm4 movaps nb131_fizH2(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb131_fixH2(%esp) movaps %xmm4,nb131_fiyH2(%esp) movaps %xmm7,nb131_fizH2(%esp) movl nb131_faction(%ebp),%edi ## update j forces addps nb131_fjx(%esp),%xmm0 addps nb131_fjy(%esp),%xmm1 addps nb131_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,nb131_innerk(%esp) jl _nb_kernel131_ia32_sse.nb131_odd_inner jmp _nb_kernel131_ia32_sse.nb131_unroll_loop_nb_kernel131_ia32_sse.nb131_odd_inner: addl $4,nb131_innerk(%esp) jnz _nb_kernel131_ia32_sse.nb131_odd_loop jmp _nb_kernel131_ia32_sse.nb131_updateouterdata_nb_kernel131_ia32_sse.nb131_odd_loop: movl nb131_innerjjnr(%esp),%edx ## pointer to jjnr[k] movl (%edx),%eax addl $4,nb131_innerjjnr(%esp) xorps %xmm4,%xmm4 movss nb131_iqO(%esp),%xmm4 movl nb131_charge(%ebp),%esi movhps nb131_iqH(%esp),%xmm4 movss (%esi,%eax,4),%xmm3 ## charge in xmm3 shufps $0,%xmm3,%xmm3 mulps %xmm4,%xmm3 movaps %xmm3,nb131_qqO(%esp) ## use oxygen qq for storage xorps %xmm6,%xmm6 movl nb131_type(%ebp),%esi movl (%esi,%eax,4),%ebx movl nb131_vdwparam(%ebp),%esi shll %ebx addl nb131_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,nb131_c6(%esp) movaps %xmm7,nb131_c12(%esp) movl nb131_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⌨️ 快捷键说明
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