nb_kernel213_x86_64_sse2.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,121 行 · 第 1/5 页
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addpd %xmm5,%xmm3 ## calc 1/rsq cvtpd2ps %xmm3,%xmm6 rcpps %xmm6,%xmm6 cvtps2pd %xmm6,%xmm6 ## lu in low xmm6 ## 1/x lookup seed in xmm6 movapd nb213_two(%rsp),%xmm4 movapd %xmm3,%xmm5 mulpd %xmm6,%xmm3 ## lu*rsq subpd %xmm3,%xmm4 ## 2-lu*rsq mulpd %xmm4,%xmm6 ## (new lu) movapd nb213_two(%rsp),%xmm4 mulpd %xmm6,%xmm5 ## lu*rsq subpd %xmm5,%xmm4 ## 2-lu*rsq mulpd %xmm6,%xmm4 ## xmm4=rinvsq movapd %xmm4,%xmm3 ## rinvsq mulpd %xmm4,%xmm4 ## rinv4 mulpd %xmm3,%xmm4 ## rinv6 movapd %xmm4,%xmm5 mulpd %xmm5,%xmm5 ## rinv12 mulpd nb213_c6(%rsp),%xmm4 mulpd nb213_c12(%rsp),%xmm5 movapd %xmm5,%xmm6 subpd %xmm4,%xmm6 ## Vvdw=vvdw12-vvdw6 mulpd nb213_six(%rsp),%xmm4 mulpd nb213_twelve(%rsp),%xmm5 subpd %xmm4,%xmm5 mulpd %xmm5,%xmm3 ## fscal addpd nb213_Vvdwtot(%rsp),%xmm6 movapd %xmm6,nb213_Vvdwtot(%rsp) mulpd %xmm3,%xmm13 ## fx mulpd %xmm3,%xmm14 ## fy mulpd %xmm3,%xmm15 ## fz ## save j force temporarily movapd %xmm13,nb213_fjx(%rsp) movapd %xmm14,nb213_fjy(%rsp) movapd %xmm15,nb213_fjz(%rsp) ## increment i O force addpd nb213_fixO(%rsp),%xmm13 addpd nb213_fiyO(%rsp),%xmm14 addpd nb213_fizO(%rsp),%xmm15 movapd %xmm13,nb213_fixO(%rsp) movapd %xmm14,nb213_fiyO(%rsp) movapd %xmm15,nb213_fizO(%rsp) ## finished O LJ interaction. ## do H1, H2, and M interactions in parallel. ## xmm0-xmm2 still contain j coordinates. movapd %xmm0,%xmm3 movapd %xmm1,%xmm4 movapd %xmm2,%xmm5 movapd %xmm0,%xmm6 movapd %xmm1,%xmm7 movapd %xmm2,%xmm8 subpd nb213_ixH1(%rsp),%xmm0 subpd nb213_iyH1(%rsp),%xmm1 subpd nb213_izH1(%rsp),%xmm2 subpd nb213_ixH2(%rsp),%xmm3 subpd nb213_iyH2(%rsp),%xmm4 subpd nb213_izH2(%rsp),%xmm5 subpd nb213_ixM(%rsp),%xmm6 subpd nb213_iyM(%rsp),%xmm7 subpd nb213_izM(%rsp),%xmm8 movapd %xmm0,nb213_dxH1(%rsp) movapd %xmm1,nb213_dyH1(%rsp) movapd %xmm2,nb213_dzH1(%rsp) mulpd %xmm0,%xmm0 mulpd %xmm1,%xmm1 mulpd %xmm2,%xmm2 movapd %xmm3,nb213_dxH2(%rsp) movapd %xmm4,nb213_dyH2(%rsp) movapd %xmm5,nb213_dzH2(%rsp) mulpd %xmm3,%xmm3 mulpd %xmm4,%xmm4 mulpd %xmm5,%xmm5 movapd %xmm6,nb213_dxM(%rsp) movapd %xmm7,nb213_dyM(%rsp) movapd %xmm8,nb213_dzM(%rsp) mulpd %xmm6,%xmm6 mulpd %xmm7,%xmm7 mulpd %xmm8,%xmm8 addpd %xmm1,%xmm0 addpd %xmm2,%xmm0 addpd %xmm4,%xmm3 addpd %xmm5,%xmm3 addpd %xmm7,%xmm6 addpd %xmm8,%xmm6 ## start doing invsqrt for j atoms cvtpd2ps %xmm0,%xmm1 cvtpd2ps %xmm3,%xmm4 cvtpd2ps %xmm6,%xmm7 rsqrtps %xmm1,%xmm1 rsqrtps %xmm4,%xmm4 rsqrtps %xmm7,%xmm7 cvtps2pd %xmm1,%xmm1 cvtps2pd %xmm4,%xmm4 cvtps2pd %xmm7,%xmm7 movapd %xmm1,%xmm2 movapd %xmm4,%xmm5 movapd %xmm7,%xmm8 mulpd %xmm1,%xmm1 ## lu*lu mulpd %xmm4,%xmm4 ## lu*lu mulpd %xmm7,%xmm7 ## lu*lu movapd nb213_three(%rsp),%xmm9 movapd %xmm9,%xmm10 movapd %xmm9,%xmm11 mulpd %xmm0,%xmm1 ## rsq*lu*lu mulpd %xmm3,%xmm4 ## rsq*lu*lu mulpd %xmm6,%xmm7 ## rsq*lu*lu subpd %xmm1,%xmm9 subpd %xmm4,%xmm10 subpd %xmm7,%xmm11 ## 3-rsq*lu*lu mulpd %xmm2,%xmm9 mulpd %xmm5,%xmm10 mulpd %xmm8,%xmm11 ## lu*(3-rsq*lu*lu) movapd nb213_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## first iteration for rinvH1 mulpd %xmm15,%xmm10 ## first iteration for rinvH2 mulpd %xmm15,%xmm11 ## first iteration for rinvM ## second iteration step movapd %xmm9,%xmm2 movapd %xmm10,%xmm5 movapd %xmm11,%xmm8 mulpd %xmm2,%xmm2 ## lu*lu mulpd %xmm5,%xmm5 ## lu*lu mulpd %xmm8,%xmm8 ## lu*lu movapd nb213_three(%rsp),%xmm1 movapd %xmm1,%xmm4 movapd %xmm1,%xmm7 mulpd %xmm0,%xmm2 ## rsq*lu*lu mulpd %xmm3,%xmm5 ## rsq*lu*lu mulpd %xmm6,%xmm8 ## rsq*lu*lu subpd %xmm2,%xmm1 subpd %xmm5,%xmm4 subpd %xmm8,%xmm7 ## 3-rsq*lu*lu mulpd %xmm1,%xmm9 mulpd %xmm4,%xmm10 mulpd %xmm7,%xmm11 ## lu*(3-rsq*lu*lu) movapd nb213_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## rinvH1 mulpd %xmm15,%xmm10 ## rinvH2 mulpd %xmm15,%xmm11 ## rinvM ## interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movapd %xmm9,%xmm1 ## copy of rinv movapd %xmm10,%xmm4 movapd %xmm11,%xmm7 movapd nb213_krf(%rsp),%xmm2 mulpd %xmm9,%xmm9 ## rinvsq mulpd %xmm10,%xmm10 mulpd %xmm11,%xmm11 mulpd %xmm2,%xmm0 ## k*rsq mulpd %xmm2,%xmm3 mulpd %xmm2,%xmm6 movapd %xmm0,%xmm2 ## copy of k*rsq movapd %xmm3,%xmm5 movapd %xmm6,%xmm8 addpd %xmm1,%xmm2 ## rinv+krsq addpd %xmm4,%xmm5 addpd %xmm7,%xmm8 movapd nb213_crf(%rsp),%xmm14 subpd %xmm14,%xmm2 ## rinv+krsq-crf subpd %xmm14,%xmm5 subpd %xmm14,%xmm8 movapd nb213_qqH(%rsp),%xmm12 movapd nb213_qqM(%rsp),%xmm13 mulpd %xmm12,%xmm2 ## voul=qq*(rinv+ krsq-crf) mulpd %xmm12,%xmm5 ## voul=qq*(rinv+ krsq-crf) mulpd %xmm13,%xmm8 ## voul=qq*(rinv+ krsq-crf) addpd %xmm0,%xmm0 ## 2*krsq addpd %xmm3,%xmm3 addpd %xmm6,%xmm6 subpd %xmm0,%xmm1 ## rinv-2*krsq subpd %xmm3,%xmm4 subpd %xmm6,%xmm7 mulpd %xmm12,%xmm1 ## (rinv-2*krsq)*qq mulpd %xmm12,%xmm4 mulpd %xmm13,%xmm7 addpd nb213_vctot(%rsp),%xmm2 addpd %xmm8,%xmm5 addpd %xmm5,%xmm2 movapd %xmm2,nb213_vctot(%rsp) mulpd %xmm1,%xmm9 ## fscal mulpd %xmm4,%xmm10 mulpd %xmm7,%xmm11 ## move j forces to xmm0-xmm2 movq nb213_faction(%rbp),%rdi movlpd (%rdi,%rax,8),%xmm0 movlpd 8(%rdi,%rax,8),%xmm1 movlpd 16(%rdi,%rax,8),%xmm2 movhpd (%rdi,%rbx,8),%xmm0 movhpd 8(%rdi,%rbx,8),%xmm1 movhpd 16(%rdi,%rbx,8),%xmm2 movapd %xmm9,%xmm7 movapd %xmm9,%xmm8 movapd %xmm11,%xmm13 movapd %xmm11,%xmm14 movapd %xmm11,%xmm15 movapd %xmm10,%xmm11 movapd %xmm10,%xmm12 ## add forces from O interaction addpd nb213_fjx(%rsp),%xmm0 addpd nb213_fjy(%rsp),%xmm1 addpd nb213_fjz(%rsp),%xmm2 mulpd nb213_dxH1(%rsp),%xmm7 mulpd nb213_dyH1(%rsp),%xmm8 mulpd nb213_dzH1(%rsp),%xmm9 mulpd nb213_dxH2(%rsp),%xmm10 mulpd nb213_dyH2(%rsp),%xmm11 mulpd nb213_dzH2(%rsp),%xmm12 mulpd nb213_dxM(%rsp),%xmm13 mulpd nb213_dyM(%rsp),%xmm14 mulpd nb213_dzM(%rsp),%xmm15 addpd %xmm7,%xmm0 addpd %xmm8,%xmm1 addpd %xmm9,%xmm2 addpd nb213_fixH1(%rsp),%xmm7 addpd nb213_fiyH1(%rsp),%xmm8 addpd nb213_fizH1(%rsp),%xmm9 addpd %xmm10,%xmm0 addpd %xmm11,%xmm1 addpd %xmm12,%xmm2 addpd nb213_fixH2(%rsp),%xmm10 addpd nb213_fiyH2(%rsp),%xmm11 addpd nb213_fizH2(%rsp),%xmm12 addpd %xmm13,%xmm0 addpd %xmm14,%xmm1 addpd %xmm15,%xmm2 addpd nb213_fixM(%rsp),%xmm13 addpd nb213_fiyM(%rsp),%xmm14 addpd nb213_fizM(%rsp),%xmm15 movapd %xmm7,nb213_fixH1(%rsp) movapd %xmm8,nb213_fiyH1(%rsp) movapd %xmm9,nb213_fizH1(%rsp) movapd %xmm10,nb213_fixH2(%rsp) movapd %xmm11,nb213_fiyH2(%rsp) movapd %xmm12,nb213_fizH2(%rsp) movapd %xmm13,nb213_fixM(%rsp) movapd %xmm14,nb213_fiyM(%rsp) movapd %xmm15,nb213_fizM(%rsp) ## store back j forces from xmm0-xmm2 movlpd %xmm0,(%rdi,%rax,8) movlpd %xmm1,8(%rdi,%rax,8) movlpd %xmm2,16(%rdi,%rax,8) movhpd %xmm0,(%rdi,%rbx,8) movhpd %xmm1,8(%rdi,%rbx,8) movhpd %xmm2,16(%rdi,%rbx,8) ## should we do one more iteration? subl $2,nb213_innerk(%rsp) jl _nb_kernel213_x86_64_sse2.nb213_checksingle jmp _nb_kernel213_x86_64_sse2.nb213_unroll_loop_nb_kernel213_x86_64_sse2.nb213_checksingle: movl nb213_innerk(%rsp),%edx andl $1,%edx jnz _nb_kernel213_x86_64_sse2.nb213_dosingle jmp _nb_kernel213_x86_64_sse2.nb213_updateouterdata_nb_kernel213_x86_64_sse2.nb213_dosingle: movq nb213_innerjjnr(%rsp),%rdx ## pointer to jjnr[k] movl (%rdx),%eax addq $4,nb213_innerjjnr(%rsp) movq nb213_charge(%rbp),%rsi ## base of charge[] xorpd %xmm3,%xmm3 movlpd (%rsi,%rax,8),%xmm3 movapd %xmm3,%xmm4 mulsd nb213_iqM(%rsp),%xmm3 mulsd nb213_iqH(%rsp),%xmm4 movapd %xmm3,nb213_qqM(%rsp) movapd %xmm4,nb213_qqH(%rsp) movq nb213_type(%rbp),%rsi movl (%rsi,%rax,4),%r8d movq nb213_vdwparam(%rbp),%rsi shll %r8d movl nb213_ntia(%rsp),%edi addl %edi,%r8d movlpd (%rsi,%r8,8),%xmm6 ## c6a movhpd 8(%rsi,%r8,8),%xmm6 ## c6a c12a xorpd %xmm7,%xmm7 movapd %xmm6,%xmm4 unpcklpd %xmm7,%xmm4 unpckhpd %xmm7,%xmm6 movapd %xmm4,nb213_c6(%rsp) movapd %xmm6,nb213_c12(%rsp) movq nb213_pos(%rbp),%rsi ## base of pos[] lea (%rax,%rax,2),%rax ## replace jnr with j3 ## move coordinates to xmm0-xmm2 and xmm4-xmm6 movlpd (%rsi,%rax,8),%xmm4 movlpd 8(%rsi,%rax,8),%xmm5 movlpd 16(%rsi,%rax,8),%xmm6 movapd %xmm4,%xmm0 movapd %xmm5,%xmm1 movapd %xmm6,%xmm2 ## calc dr subsd nb213_ixO(%rsp),%xmm4 subsd nb213_iyO(%rsp),%xmm5 subsd nb213_izO(%rsp),%xmm6 ## store dr movapd %xmm4,nb213_dxO(%rsp) movapd %xmm5,nb213_dyO(%rsp) movapd %xmm6,nb213_dzO(%rsp) ## square it mulsd %xmm4,%xmm4 mulsd %xmm5,%xmm5 mulsd %xmm6,%xmm6 addsd %xmm5,%xmm4 addsd %xmm6,%xmm4 movapd %xmm4,%xmm7 ## rsqO in xmm7 ## move j coords to xmm4-xmm6 movapd %xmm0,%xmm4 movapd %xmm1,%xmm5 movapd %xmm2,%xmm6 ## calc dr subsd nb213_ixH1(%rsp),%xmm4 subsd nb213_iyH1(%rsp),%xmm5 subsd nb213_izH1(%rsp),%xmm6 ## store dr movapd %xmm4,nb213_dxH1(%rsp) movapd %xmm5,nb213_dyH1(%rsp) movapd %xmm6,nb213_dzH1(%rsp) ## square it mulsd %xmm4,%xmm4 mulsd %xmm5,%xmm5 mulsd %xmm6,%xmm6 addsd %xmm5,%xmm6 addsd %xmm4,%xmm6 ## rsqH1 in xmm6 ## move j coords to xmm3-xmm5 movapd %xmm0,%xmm3 movapd %xmm1,%xmm4 movapd %xmm2,%xmm5 ## calc dr subsd nb213_ixH2(%rsp),%xmm3 subsd nb213_iyH2(%rsp),%xmm4 subsd nb213_izH2(%rsp),%xmm5 ## store dr movapd %xmm3,nb213_dxH2(%rsp) movapd %xmm4,nb213_dyH2(%rsp) movapd %xmm5,nb213_dzH2(%rsp) ## square it mulsd %xmm3,%xmm3 mulsd %xmm4,%xmm4 mulsd %xmm5,%xmm5 addsd %xmm4,%xmm5 addsd %xmm3,%xmm5 ## move j coords to xmm4-xmm2 movapd %xmm0,%xmm4 movapd %xmm1,%xmm3 ## xmm2 already contains z ## calc dr subsd nb213_ixM(%rsp),%xmm4 subsd nb213_iyM(%rsp),%xmm3 subsd nb213_izM(%rsp),%xmm2 ## store dr movapd %xmm4,nb213_dxM(%rsp) movapd %xmm3,nb213_dyM(%rsp) movapd %xmm2,nb213_dzM(%rsp) ## square it mulpd %xmm2,%xmm2 mulpd %xmm3,%xmm3 mulpd %xmm4,%xmm4 addpd %xmm3,%xmm4 addpd %xmm2,%xmm4 ## rsqM in xmm4, rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 ⌨️ 快捷键说明
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