nb_kernel333_ia32_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,082 行 · 第 1/5 页
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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 nb333_two(%esp),%xmm7 ## two*Heps2 movaps nb333_qqH(%esp),%xmm0 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm0,%xmm5 ## vcoul=qq*VV mulps %xmm0,%xmm7 ## fijC=FF*qq ## at this point mm5 contains vcoul and xmm0 fijC ## increment vcoul xorps %xmm4,%xmm4 addps nb333_vctot(%esp),%xmm5 mulps nb333_rinvH2(%esp),%xmm7 movaps %xmm5,nb333_vctot(%esp) mulps nb333_tsc(%esp),%xmm7 subps %xmm7,%xmm4 movaps nb333_dxH2(%esp),%xmm0 movaps nb333_dyH2(%esp),%xmm1 movaps nb333_dzH2(%esp),%xmm2 mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 movd %mm0,%eax movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx ## update H2 forces movaps nb333_fixH2(%esp),%xmm3 movaps nb333_fiyH2(%esp),%xmm4 movaps nb333_fizH2(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb333_fixH2(%esp) movaps %xmm4,nb333_fiyH2(%esp) movaps %xmm7,nb333_fizH2(%esp) addps nb333_fjx(%esp),%xmm0 addps nb333_fjy(%esp),%xmm1 addps nb333_fjz(%esp),%xmm2 movaps %xmm0,nb333_fjx(%esp) movaps %xmm1,nb333_fjy(%esp) movaps %xmm2,nb333_fjz(%esp) ## Done with H2, do M interactions movaps nb333_rM(%esp),%xmm7 mulps nb333_tsc(%esp),%xmm7 movhlps %xmm7,%xmm4 cvttps2pi %xmm7,%mm6 cvttps2pi %xmm4,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm4 movlhps %xmm4,%xmm3 subps %xmm3,%xmm7 movaps %xmm7,%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 nb333_two(%esp),%xmm7 ## two*Heps2 movaps nb333_qqM(%esp),%xmm0 addps %xmm6,%xmm7 addps %xmm5,%xmm7 ## xmm7=FF mulps %xmm1,%xmm5 ## xmm5=eps*Fp addps %xmm4,%xmm5 ## xmm5=VV mulps %xmm0,%xmm5 ## vcoul=qq*VV mulps %xmm0,%xmm7 ## fijC=FF*qq ## at this point mm5 contains vcoul and xmm0 fijC ## increment vcoul xorps %xmm4,%xmm4 addps nb333_vctot(%esp),%xmm5 mulps nb333_rinvM(%esp),%xmm7 movaps %xmm5,nb333_vctot(%esp) mulps nb333_tsc(%esp),%xmm7 subps %xmm7,%xmm4 movaps nb333_dxM(%esp),%xmm0 movaps nb333_dyM(%esp),%xmm1 movaps nb333_dzM(%esp),%xmm2 mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 movd %mm0,%eax movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx ## update M forces movaps nb333_fixM(%esp),%xmm3 movaps nb333_fiyM(%esp),%xmm4 movaps nb333_fizM(%esp),%xmm7 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm7 movaps %xmm3,nb333_fixM(%esp) movaps %xmm4,nb333_fiyM(%esp) movaps %xmm7,nb333_fizM(%esp) movl nb333_faction(%ebp),%edi ## update j forces from stored values addps nb333_fjx(%esp),%xmm0 addps nb333_fjy(%esp),%xmm1 addps nb333_fjz(%esp),%xmm2 movlps (%edi,%eax,4),%xmm4 movlps (%edi,%ecx,4),%xmm7 movhps (%edi,%ebx,4),%xmm4 movhps (%edi,%edx,4),%xmm7 movd %mm0,%eax movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx 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,nb333_innerk(%esp) jl _nb_kernel333_ia32_sse.nb333_odd_inner jmp _nb_kernel333_ia32_sse.nb333_unroll_loop_nb_kernel333_ia32_sse.nb333_odd_inner: addl $4,nb333_innerk(%esp) jnz _nb_kernel333_ia32_sse.nb333_odd_loop jmp _nb_kernel333_ia32_sse.nb333_updateouterdata_nb_kernel333_ia32_sse.nb333_odd_loop: movl nb333_innerjjnr(%esp),%edx ## pointer to jjnr[k] movl (%edx),%eax addl $4,nb333_innerjjnr(%esp) xorps %xmm4,%xmm4 ## clear reg. movss nb333_iqM(%esp),%xmm4 movl nb333_charge(%ebp),%esi movhps nb333_iqH(%esp),%xmm4 ## [qM 0 qH qH] shufps $41,%xmm4,%xmm4 ## [0 qH qH qM] movss (%esi,%eax,4),%xmm3 ## charge in xmm3 shufps $0,%xmm3,%xmm3 mulps %xmm4,%xmm3 movaps %xmm3,nb333_qqM(%esp) ## use dummy qq for storage xorps %xmm6,%xmm6 movl nb333_type(%ebp),%esi movl (%esi,%eax,4),%ebx movl nb333_vdwparam(%ebp),%esi shll %ebx addl nb333_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,nb333_c6(%esp) movaps %xmm7,nb333_c12(%esp) movl nb333_pos(%ebp),%esi leal (%eax,%eax,2),%eax movss nb333_ixO(%esp),%xmm3 movss nb333_iyO(%esp),%xmm4 movss nb333_izO(%esp),%xmm5 movss nb333_ixH1(%esp),%xmm0 movss nb333_iyH1(%esp),%xmm1 movss nb333_izH1(%esp),%xmm2 unpcklps nb333_ixH2(%esp),%xmm3 ## ixO ixH2 - - unpcklps nb333_iyH2(%esp),%xmm4 ## iyO iyH2 - - unpcklps nb333_izH2(%esp),%xmm5 ## izO izH2 - - unpcklps nb333_ixM(%esp),%xmm0 ## ixH1 ixM - - unpcklps nb333_iyM(%esp),%xmm1 ## iyH1 iyM - - unpcklps nb333_izM(%esp),%xmm2 ## izH1 izM - - unpcklps %xmm0,%xmm3 ## ixO ixH1 ixH2 ixM unpcklps %xmm1,%xmm4 ## same for y unpcklps %xmm2,%xmm5 ## same for z ## 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 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 ## use O distances for storage movaps %xmm3,nb333_dxO(%esp) movaps %xmm4,nb333_dyO(%esp) movaps %xmm5,nb333_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 nb333_three(%esp),%xmm1 mulps %xmm4,%xmm5 ## rsq*lu*lu movaps nb333_half(%esp),%xmm0 subps %xmm5,%xmm1 ## constant 30-rsq*lu*lu mulps %xmm2,%xmm1 mulps %xmm1,%xmm0 ## xmm0=rinv movaps %xmm0,nb333_rinvM(%esp) mulps %xmm0,%xmm4 ## r mulps nb333_tsc(%esp),%xmm4 movhlps %xmm4,%xmm7 cvttps2pi %xmm4,%mm6 cvttps2pi %xmm7,%mm7 ## mm6/mm7 contain lu indices cvtpi2ps %mm6,%xmm3 cvtpi2ps %mm7,%xmm7 movlhps %xmm7,%xmm3 subps %xmm3,%xmm4 movaps %xmm4,%xmm1 ## xmm1=eps movaps %xmm1,%xmm2 mulps %xmm2,%xmm2 ## xmm2=eps2 pslld $2,%mm6 pslld $2,%mm7 movd %eax,%mm0 movl nb333_VFtab(%ebp),%esi movd %mm6,%eax psrlq $32,%mm6 movd %mm6,%ebx movd %mm7,%ecx psrlq $32,%mm7 movd %mm7,%edx leal (%eax,%eax,2),%eax leal (%ebx,%ebx,2),%ebx leal (%ecx,%ecx,2),%ecx leal (%edx,%edx,2),%edx ## first do LJ table for O ## load dispersion table data into xmm4 movlps 16(%esi,%eax,4),%xmm4 movlps 24(%esi,%eax,4),%xmm6 movaps %xmm4,%xmm5 movaps %xmm6,%xmm7 shufps $0x1,%xmm5,%xmm5 shufps $0x1,%xmm7,%xmm7 ## dispersion table YFGH ready in xmm4-xmm7 mulss %xmm1,%xmm6 ## xmm6=Geps mulss %xmm2,%xmm7 ## xmm7=Heps2 addss %xmm6,%xmm5 addss %xmm7,%xmm5 ## xmm5=Fp mulss nb333_two(%esp),%xmm7 ## two*Heps2 addss %xmm6,%xmm7 addss %xmm5,%xmm7 ## xmm7=FF mulss %xmm1,%xmm5 ## xmm5=eps*Fp addss %xmm4,%xmm5 ## xmm5=VV movaps nb333_c6(%esp),%xmm4 mulss %xmm4,%xmm7 ## fijD mulss %xmm4,%xmm5 ## Vvdw6 ## save scalar force in xmm3. Update Vvdwtot directly addss nb333_Vvdwtot(%esp),%xmm5 xorps %xmm3,%xmm3 movss %xmm7,%xmm3 ## fscal movss %xmm5,nb333_Vvdwtot(%esp) ## load repulsion table data into xmm4 movlps 32(%esi,%eax,4),%xmm4 movlps 40(%esi,%eax,4),%xmm6 movaps %xmm4,%xmm5 movaps %xmm6,%xmm7 shufps $0x1,%xmm5,%xmm5 shufps $0x1,%xmm7,%xmm7 ## repulsion table YFGH ready in xmm4-xmm7 mulss %xmm1,%xmm6 ## xmm6=Geps mulss %xmm2,%xmm7 ## xmm7=Heps2 addss %xmm6,%xmm5 addss %xmm7,%xmm5 ## xmm5=Fp mulss nb333_two(%esp),%xmm7 ## two*Heps2 addss %xmm6,%xmm7 addss %xmm5,%xmm7 ## xmm7=FF mulss %xmm1,%xmm5 ## xmm5=eps*Fp addss %xmm4,%xmm5 ## xmm5=VV movaps nb333_c12(%esp),%xmm4 mulss %xmm4,%xmm7 ## fijR mulss %xmm4,%xmm5 ## Vvdw12 addss %xmm7,%xmm3 addss nb333_Vvdwtot(%esp),%xmm5 movss %xmm5,nb333_Vvdwtot(%esp) movaps %xmm3,nb333_rinvO(%esp) ## save fscal temp. in rinvO ## do the Coulomb interaction for H1,H2,M xorps %xmm5,%xmm5 movlps (%esi,%ecx,4),%xmm3 ## values= Y3 F3 - - movhps (%esi,%ebx,4),%xmm5 ## values= 0 0 Y2 F2 movhps (%esi,%edx,4),%xmm3 ## values= Y3 F3 Y4 F4 movaps %xmm5,%xmm4 ## values= 0 0 Y2 F2 shufps $0x88,%xmm3,%xmm4 ## values= 0 Y2 Y3 Y3 shufps $0xDD,%xmm3,%xmm5 ## values= 0 F2 F3 F4 xorps %xmm7,%xmm7 movlps 8(%esi,%ecx,4),%xmm3 ## values= G3 H3 - - movhps 8(%esi,%ebx,4),%xmm7 ## values= 0 0 G2 H2 movhps 8(%esi,%edx,4),%xmm3 ## values= G3 H3 G4 H4 movaps %xmm7,%xmm6 ## values= 0 0 G2 H2 shufps $0x88,%xmm3,%xmm6 ## values= 0 G2 G3 G3 shufps $0xDD,%xmm3,%xmm7 ## values= 0 H2 H3 H4 ## xmm4 = 0 Y2 Y3 Y4 ## xmm5 = 0 F2 F3 F4 ## xmm6 = 0 G2 G3 G4 ## xmm7 = 0 H2 H3 H4 ## 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 nb333_two(%esp),%xmm7 ## two*Heps2 ⌨️ 快捷键说明
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