nb_kernel213_x86_64_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,930 行 · 第 1/4 页
S
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addps nb213_Vvdwtot(%rsp),%xmm6 movaps %xmm6,nb213_Vvdwtot(%rsp) mulps %xmm3,%xmm13 ## fx mulps %xmm3,%xmm14 ## fy mulps %xmm3,%xmm15 ## fz ## save j force temporarily movaps %xmm13,nb213_fjx(%rsp) movaps %xmm14,nb213_fjy(%rsp) movaps %xmm15,nb213_fjz(%rsp) ## increment i O force addps nb213_fixO(%rsp),%xmm13 addps nb213_fiyO(%rsp),%xmm14 addps nb213_fizO(%rsp),%xmm15 movaps %xmm13,nb213_fixO(%rsp) movaps %xmm14,nb213_fiyO(%rsp) movaps %xmm15,nb213_fizO(%rsp) ## finished O LJ interaction. ## do H1, H2, and M interactions in parallel. ## xmm0-xmm2 still contain j coordinates. movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 movaps %xmm0,%xmm6 movaps %xmm1,%xmm7 movaps %xmm2,%xmm8 subps nb213_ixH1(%rsp),%xmm0 subps nb213_iyH1(%rsp),%xmm1 subps nb213_izH1(%rsp),%xmm2 subps nb213_ixH2(%rsp),%xmm3 subps nb213_iyH2(%rsp),%xmm4 subps nb213_izH2(%rsp),%xmm5 subps nb213_ixM(%rsp),%xmm6 subps nb213_iyM(%rsp),%xmm7 subps nb213_izM(%rsp),%xmm8 movaps %xmm0,nb213_dxH1(%rsp) movaps %xmm1,nb213_dyH1(%rsp) movaps %xmm2,nb213_dzH1(%rsp) mulps %xmm0,%xmm0 mulps %xmm1,%xmm1 mulps %xmm2,%xmm2 movaps %xmm3,nb213_dxH2(%rsp) movaps %xmm4,nb213_dyH2(%rsp) movaps %xmm5,nb213_dzH2(%rsp) mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 movaps %xmm6,nb213_dxM(%rsp) movaps %xmm7,nb213_dyM(%rsp) movaps %xmm8,nb213_dzM(%rsp) mulps %xmm6,%xmm6 mulps %xmm7,%xmm7 mulps %xmm8,%xmm8 addps %xmm1,%xmm0 addps %xmm2,%xmm0 addps %xmm4,%xmm3 addps %xmm5,%xmm3 addps %xmm7,%xmm6 addps %xmm8,%xmm6 ## start doing invsqrt for j atoms rsqrtps %xmm0,%xmm1 rsqrtps %xmm3,%xmm4 rsqrtps %xmm6,%xmm7 movaps %xmm1,%xmm2 movaps %xmm4,%xmm5 movaps %xmm7,%xmm8 mulps %xmm1,%xmm1 ## lu*lu mulps %xmm4,%xmm4 ## lu*lu mulps %xmm7,%xmm7 ## lu*lu movaps nb213_three(%rsp),%xmm9 movaps %xmm9,%xmm10 movaps %xmm9,%xmm11 mulps %xmm0,%xmm1 ## rsq*lu*lu mulps %xmm3,%xmm4 ## rsq*lu*lu mulps %xmm6,%xmm7 ## rsq*lu*lu subps %xmm1,%xmm9 subps %xmm4,%xmm10 subps %xmm7,%xmm11 ## 3-rsq*lu*lu mulps %xmm2,%xmm9 mulps %xmm5,%xmm10 mulps %xmm8,%xmm11 ## lu*(3-rsq*lu*lu) movaps nb213_half(%rsp),%xmm4 mulps %xmm4,%xmm9 ## rinvH1 mulps %xmm4,%xmm10 ## rinvH2 mulps %xmm4,%xmm11 ## rinvM ## interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movaps %xmm9,%xmm1 ## copy of rinv movaps %xmm10,%xmm4 movaps %xmm11,%xmm7 movaps nb213_krf(%rsp),%xmm2 mulps %xmm9,%xmm9 ## rinvsq mulps %xmm10,%xmm10 mulps %xmm11,%xmm11 mulps %xmm2,%xmm0 ## k*rsq mulps %xmm2,%xmm3 mulps %xmm2,%xmm6 movaps %xmm0,%xmm2 ## copy of k*rsq movaps %xmm3,%xmm5 movaps %xmm6,%xmm8 addps %xmm1,%xmm2 ## rinv+krsq addps %xmm4,%xmm5 addps %xmm7,%xmm8 movaps nb213_crf(%rsp),%xmm14 subps %xmm14,%xmm2 ## rinv+krsq-crf subps %xmm14,%xmm5 subps %xmm14,%xmm8 movaps nb213_qqH(%rsp),%xmm12 movaps nb213_qqM(%rsp),%xmm13 mulps %xmm12,%xmm2 ## voul=qq*(rinv+ krsq-crf) mulps %xmm12,%xmm5 ## voul=qq*(rinv+ krsq-crf) mulps %xmm13,%xmm8 ## voul=qq*(rinv+ krsq-crf) addps %xmm0,%xmm0 ## 2*krsq addps %xmm3,%xmm3 addps %xmm6,%xmm6 subps %xmm0,%xmm1 ## rinv-2*krsq subps %xmm3,%xmm4 subps %xmm6,%xmm7 mulps %xmm12,%xmm1 ## (rinv-2*krsq)*qq mulps %xmm12,%xmm4 mulps %xmm13,%xmm7 addps nb213_vctot(%rsp),%xmm2 addps %xmm8,%xmm5 addps %xmm5,%xmm2 movaps %xmm2,nb213_vctot(%rsp) mulps %xmm9,%xmm1 ## fscal mulps %xmm10,%xmm4 mulps %xmm11,%xmm7 movq nb213_faction(%rbp),%rdi ## move j forces to local temp variables movlps (%rdi,%rax,4),%xmm9 ## jxa jya - - movlps (%rdi,%rcx,4),%xmm10 ## jxc jyc - - movhps (%rdi,%rbx,4),%xmm9 ## jxa jya jxb jyb movhps (%rdi,%rdx,4),%xmm10 ## jxc jyc jxd jyd movss 8(%rdi,%rax,4),%xmm11 ## jza - - - movss 8(%rdi,%rcx,4),%xmm12 ## jzc - - - movss 8(%rdi,%rbx,4),%xmm6 ## jzb movss 8(%rdi,%rdx,4),%xmm8 ## jzd movlhps %xmm6,%xmm11 ## jza - jzb - movlhps %xmm8,%xmm12 ## jzc - jzd - shufps $136,%xmm12,%xmm11 ## 10001000 => jza jzb jzc jzd ## xmm9: jxa jya jxb jyb ## xmm10: jxc jyc jxd jyd ## xmm11: jza jzb jzc jzd movaps %xmm1,%xmm0 movaps %xmm1,%xmm2 movaps %xmm4,%xmm3 movaps %xmm4,%xmm5 movaps %xmm7,%xmm6 movaps %xmm7,%xmm8 mulps nb213_dxH1(%rsp),%xmm0 mulps nb213_dyH1(%rsp),%xmm1 mulps nb213_dzH1(%rsp),%xmm2 mulps nb213_dxH2(%rsp),%xmm3 mulps nb213_dyH2(%rsp),%xmm4 mulps nb213_dzH2(%rsp),%xmm5 mulps nb213_dxM(%rsp),%xmm6 mulps nb213_dyM(%rsp),%xmm7 mulps nb213_dzM(%rsp),%xmm8 ## fetch forces from O interaction movaps nb213_fjx(%rsp),%xmm13 movaps nb213_fjy(%rsp),%xmm14 addps nb213_fjz(%rsp),%xmm11 addps %xmm0,%xmm13 addps %xmm1,%xmm14 addps %xmm2,%xmm11 addps nb213_fixH1(%rsp),%xmm0 addps nb213_fiyH1(%rsp),%xmm1 addps nb213_fizH1(%rsp),%xmm2 addps %xmm3,%xmm13 addps %xmm4,%xmm14 addps %xmm5,%xmm11 addps nb213_fixH2(%rsp),%xmm3 addps nb213_fiyH2(%rsp),%xmm4 addps nb213_fizH2(%rsp),%xmm5 addps %xmm6,%xmm13 addps %xmm7,%xmm14 addps %xmm8,%xmm11 addps nb213_fixM(%rsp),%xmm6 addps nb213_fiyM(%rsp),%xmm7 addps nb213_fizM(%rsp),%xmm8 movaps %xmm0,nb213_fixH1(%rsp) movaps %xmm1,nb213_fiyH1(%rsp) movaps %xmm2,nb213_fizH1(%rsp) movaps %xmm3,nb213_fixH2(%rsp) movaps %xmm4,nb213_fiyH2(%rsp) movaps %xmm5,nb213_fizH2(%rsp) movaps %xmm6,nb213_fixM(%rsp) movaps %xmm7,nb213_fiyM(%rsp) movaps %xmm8,nb213_fizM(%rsp) ## xmm9 = fjx ## xmm10 = fjy ## xmm11 = fjz movaps %xmm13,%xmm15 unpcklps %xmm14,%xmm13 unpckhps %xmm14,%xmm15 addps %xmm13,%xmm9 addps %xmm15,%xmm10 movhlps %xmm11,%xmm12 ## fjzc fjzd movlps %xmm9,(%rdi,%rax,4) movhps %xmm9,(%rdi,%rbx,4) movlps %xmm10,(%rdi,%rcx,4) movhps %xmm10,(%rdi,%rdx,4) movss %xmm11,8(%rdi,%rax,4) movss %xmm12,8(%rdi,%rcx,4) shufps $1,%xmm11,%xmm11 shufps $1,%xmm12,%xmm12 movss %xmm11,8(%rdi,%rbx,4) movss %xmm12,8(%rdi,%rdx,4) ## should we do one more iteration? subl $4,nb213_innerk(%rsp) jl _nb_kernel213_x86_64_sse.nb213_odd_inner jmp _nb_kernel213_x86_64_sse.nb213_unroll_loop_nb_kernel213_x86_64_sse.nb213_odd_inner: addl $4,nb213_innerk(%rsp) jnz _nb_kernel213_x86_64_sse.nb213_odd_loop jmp _nb_kernel213_x86_64_sse.nb213_updateouterdata_nb_kernel213_x86_64_sse.nb213_odd_loop: movq nb213_innerjjnr(%rsp),%rdx ## pointer to jjnr[k] movl (%rdx),%eax addq $4,nb213_innerjjnr(%rsp) xorps %xmm4,%xmm4 ## clear reg. movss nb213_iqM(%rsp),%xmm4 movq nb213_charge(%rbp),%rsi movhps nb213_iqH(%rsp),%xmm4 ## [qM 0 qH qH] shufps $41,%xmm4,%xmm4 ## [0 qH qH qM] movss (%rsi,%rax,4),%xmm3 ## charge in xmm3 shufps $0,%xmm3,%xmm3 mulps %xmm4,%xmm3 movaps %xmm3,nb213_qqM(%rsp) ## use dummy qq for storage xorps %xmm6,%xmm6 movq nb213_type(%rbp),%rsi movl (%rsi,%rax,4),%ebx movq nb213_vdwparam(%rbp),%rsi shll %ebx addl nb213_ntia(%rsp),%ebx movlps (%rsi,%rbx,4),%xmm6 movaps %xmm6,%xmm7 shufps $252,%xmm6,%xmm6 ## 11111100 shufps $253,%xmm7,%xmm7 ## 11111101 movaps %xmm6,nb213_c6(%rsp) movaps %xmm7,nb213_c12(%rsp) movq nb213_pos(%rbp),%rsi lea (%rax,%rax,2),%rax movss nb213_ixO(%rsp),%xmm0 movss nb213_iyO(%rsp),%xmm1 movss nb213_izO(%rsp),%xmm2 movss nb213_ixH1(%rsp),%xmm3 movss nb213_iyH1(%rsp),%xmm4 movss nb213_izH1(%rsp),%xmm5 unpcklps nb213_ixH2(%rsp),%xmm0 ## ixO ixH2 - - unpcklps nb213_iyH2(%rsp),%xmm1 ## iyO iyH2 - - unpcklps nb213_izH2(%rsp),%xmm2 ## izO izH2 - - unpcklps nb213_ixM(%rsp),%xmm3 ## ixH1 ixM - - unpcklps nb213_iyM(%rsp),%xmm4 ## iyH1 iyM - - unpcklps nb213_izM(%rsp),%xmm5 ## izH1 izM - - unpcklps %xmm3,%xmm0 ## ixO ixH1 ixH2 ixM unpcklps %xmm4,%xmm1 ## same for y unpcklps %xmm5,%xmm2 ## same for z ## move j coords to xmm0-xmm2 movss (%rsi,%rax,4),%xmm3 movss 4(%rsi,%rax,4),%xmm4 movss 8(%rsi,%rax,4),%xmm5 shufps $0,%xmm3,%xmm3 shufps $0,%xmm4,%xmm4 shufps $0,%xmm5,%xmm5 subps %xmm0,%xmm3 subps %xmm1,%xmm4 subps %xmm2,%xmm5 ## use O distances for storage movaps %xmm3,nb213_dxO(%rsp) movaps %xmm4,nb213_dyO(%rsp) movaps %xmm5,nb213_dzO(%rsp) mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 addps %xmm3,%xmm4 addps %xmm5,%xmm4 ## rsq in xmm4 movaps %xmm4,%xmm0 mulps nb213_krf(%rsp),%xmm0 movaps %xmm0,nb213_krsqM(%rsp) rsqrtps %xmm4,%xmm5 ## lookup seed in xmm5 movaps %xmm5,%xmm2 mulps %xmm5,%xmm5 movaps nb213_three(%rsp),%xmm1 mulps %xmm4,%xmm5 ## rsq*lu*lu movaps nb213_half(%rsp),%xmm0 subps %xmm5,%xmm1 ## 30-rsq*lu*lu mulps %xmm2,%xmm1 mulps %xmm1,%xmm0 ## xmm0=rinv movaps %xmm0,%xmm4 movaps %xmm0,%xmm1 movaps %xmm0,%xmm5 mulps %xmm4,%xmm4 ## xmm1=rinv, xmm4=rinvsq movaps nb213_krsqM(%rsp),%xmm3 addps %xmm3,%xmm5 ## xmm0=rinv+ krsq subps nb213_crf(%rsp),%xmm5 ## xmm0=rinv+ krsq-crf mulps nb213_two(%rsp),%xmm3 subps %xmm3,%xmm1 ## xmm1=rinv-2*krsq movaps %xmm5,%xmm7 mulps nb213_qqM(%rsp),%xmm7 ## xmm0=vcoul mulps nb213_qqM(%rsp),%xmm1 ## xmm1=coul part of fs movaps %xmm1,%xmm6 addps nb213_vctot(%rsp),%xmm7 movaps %xmm7,nb213_vctot(%rsp) movaps %xmm0,%xmm1 mulps %xmm1,%xmm1 movaps %xmm1,%xmm2 mulss %xmm1,%xmm1 mulss %xmm2,%xmm1 ## xmm1=rinvsix xorps %xmm4,%xmm4 movss %xmm1,%xmm4 mulss %xmm4,%xmm4 ## xmm4=rinvtwelve mulss nb213_c6(%rsp),%xmm1 mulss nb213_c12(%rsp),%xmm4 movaps %xmm4,%xmm3 subss %xmm1,%xmm3 ## xmm3=Vvdw12-Vvdw6 mulss nb213_six(%rsp),%xmm1 mulss nb213_twelve(%rsp),%xmm4 subss %xmm1,%xmm4 addss nb213_Vvdwtot(%rsp),%xmm3 movss %xmm3,nb213_Vvdwtot(%rsp) addps %xmm6,%xmm4 mulps %xmm0,%xmm4 mulps %xmm0,%xmm4 ## fscal movaps nb213_dxO(%rsp),%xmm0 movaps nb213_dyO(%rsp),%xmm1 movaps nb213_dzO(%rsp),%xmm2 mulps %xmm4,%xmm0 mulps %xmm4,%xmm1 mulps %xmm4,%xmm2 ## xmm0-xmm2 now contains tx-tz (partial force) movss nb213_fixO(%rsp),%xmm3 movss nb213_fiyO(%rsp),%xmm4 movss nb213_fizO(%rsp),%xmm5 addss %xmm0,%xmm3 addss %xmm1,%xmm4 addss %xmm2,%xmm5 movss %xmm3,nb213_fixO(%rsp) movss %xmm4,nb213_fiyO(%rsp) movss %xmm5,nb213_fizO(%rsp) ## updated the O force now do the H's movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 shufps $0x39,%xmm3,%xmm3 ## shift right shufps $0x39,%xmm4,%xmm4 shufps $0x39,%xmm5,%xmm5 addss nb213_fixH1(%rsp),%xmm3 addss nb213_fiyH1(%rsp),%xmm4 addss nb213_fizH1(%rsp),%xmm5 movss %xmm3,nb213_fixH1(%rsp) movss %xmm4,nb213_fiyH1(%rsp) movss %xmm5,nb213_fizH1(%rsp) ## updated the H1 force shufps $0x39,%xmm3,%xmm3 shufps $0x39,%xmm4,%xmm4 shufps $0x39,%xmm5,%xmm5 addss nb213_fixH2(%rsp),%xmm3 addss nb213_fiyH2(%rsp),%xmm4 addss nb213_fizH2(%rsp),%xmm5 movss %xmm3,nb213_fixH2(%rsp) movss %xmm4,nb213_fiyH2(%rsp) movss %xmm5,nb213_fizH2(%rsp) ## updated the H2 force movq nb213_faction(%rbp),%rdi shufps $0x39,%xmm3,%xmm3 shufps $0x39,%xmm4,%xmm4 shufps $0x39,%xmm5,%xmm5 addss nb213_fixM(%rsp),%xmm3 addss nb213_fiyM(%rsp),%xmm4 addss nb213_fizM(%rsp),%xmm5 movss %xmm3,nb213_fixM(%rsp) movss %xmm4,nb213_fiyM(%rsp) movss %xmm5,nb213_fizM(%rsp) ## updated the M force ## the fj's - move in from mem start by acc. tx/ty/tz in xmm0, xmm1 movlps (%rdi,%rax,4),%xmm6 movss 8(%rdi,%rax,4),%xmm7 movhlps %xmm0,%xmm3 movhlps %xmm1,%xmm4 movhlps %xmm2,%xmm5 addps %xmm0,%xmm3 addps %xmm1,%xmm4 addps %xmm2,%xmm5 movaps %xmm3,%xmm0 movaps %xmm4,%xmm1 movaps %xmm5,%xmm2 shufps $0x39,%xmm3,%xmm3 ## shift right shufps $0x39,%xmm4,%xmm4 shufps $0x39,%xmm5,%xmm5 addss %xmm3,%xmm0 addss %xmm4,%xmm1 addss %xmm5,%xmm2 unpcklps %xmm1,%xmm0 ## x,y sum in xmm0, z sum in xmm2 addps %xmm0,%xmm6 addss %xmm2,%xmm7 movlps %xmm6,(%rdi,%rax,4) movss %xmm7,8(%rdi,%rax,4) decl nb213_innerk(%rsp) jz _nb_kernel213_x86_64_sse.nb213_updateouterdata jmp _nb_kernel213_x86_64_sse.nb213_odd_loop_nb_kernel213_x86_64_sse.nb213_updateouterdata: movl nb213_ii3(%rsp),%ecx movq nb213_faction(%rbp),%rdi movq nb213_fshift(%rbp),%rsi movl nb213_is3(%rsp),%edx ## accumulate Oi forces in xmm0, xmm1, xmm2 movaps nb213_fixO(%rsp),%xmm0 movaps nb213_fiyO(%rsp),%xmm1 movaps nb213_fizO(%rsp),%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⌨️ 快捷键说明
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