nb_kernel214_x86_64_sse2.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,300 行 · 第 1/5 页
S
2,300 行
## 1/x lookup seed in xmm6 movapd nb214_two(%rsp),%xmm0 movapd %xmm4,%xmm5 mulpd %xmm6,%xmm4 ## lu*rsq subpd %xmm4,%xmm0 ## 2-lu*rsq mulpd %xmm0,%xmm6 ## (new lu) movapd nb214_two(%rsp),%xmm0 mulpd %xmm6,%xmm5 ## lu*rsq subpd %xmm5,%xmm0 ## 2-lu*rsq mulpd %xmm6,%xmm0 ## xmm0=rinvsq movapd %xmm0,%xmm1 mulpd %xmm0,%xmm1 mulpd %xmm0,%xmm1 ## xmm1=rinvsix movapd %xmm1,%xmm2 mulpd %xmm2,%xmm2 ## xmm2=rinvtwelve mulpd nb214_c6(%rsp),%xmm1 ## mult by c6 mulpd nb214_c12(%rsp),%xmm2 ## mult by c12 movapd %xmm2,%xmm5 subpd %xmm1,%xmm5 ## Vvdw=Vvdw12-Vvdw6 mulpd nb214_six(%rsp),%xmm1 mulpd nb214_twelve(%rsp),%xmm2 subpd %xmm1,%xmm2 mulpd %xmm2,%xmm0 ## xmm0=total fscal ## increment potential addpd nb214_Vvdwtot(%rsp),%xmm5 movapd %xmm5,nb214_Vvdwtot(%rsp) movq nb214_faction(%rbp),%rdi mulpd %xmm0,%xmm9 mulpd %xmm0,%xmm10 mulpd %xmm0,%xmm11 movapd nb214_fixO(%rsp),%xmm0 movapd nb214_fiyO(%rsp),%xmm1 movapd nb214_fizO(%rsp),%xmm2 ## accumulate i forces addpd %xmm9,%xmm0 addpd %xmm10,%xmm1 addpd %xmm11,%xmm2 movapd %xmm0,nb214_fixO(%rsp) movapd %xmm1,nb214_fiyO(%rsp) movapd %xmm2,nb214_fizO(%rsp) ## the fj's - start by accumulating forces from memory movlpd (%rdi,%rax,8),%xmm3 movlpd 8(%rdi,%rax,8),%xmm4 movlpd 16(%rdi,%rax,8),%xmm5 movhpd (%rdi,%rbx,8),%xmm3 movhpd 8(%rdi,%rbx,8),%xmm4 movhpd 16(%rdi,%rbx,8),%xmm5 addpd %xmm9,%xmm3 addpd %xmm10,%xmm4 addpd %xmm11,%xmm5 movlpd %xmm3,(%rdi,%rax,8) movlpd %xmm4,8(%rdi,%rax,8) movlpd %xmm5,16(%rdi,%rax,8) movhpd %xmm3,(%rdi,%rbx,8) movhpd %xmm4,8(%rdi,%rbx,8) movhpd %xmm5,16(%rdi,%rbx,8) ## done with OO interaction ## move j H1 coordinates to local temp variables movlpd 24(%rsi,%rax,8),%xmm0 movlpd 32(%rsi,%rax,8),%xmm1 movlpd 40(%rsi,%rax,8),%xmm2 movhpd 24(%rsi,%rbx,8),%xmm0 movhpd 32(%rsi,%rbx,8),%xmm1 movhpd 40(%rsi,%rbx,8),%xmm2 ## xmm0 = H1x ## xmm1 = H1y ## xmm2 = H1z movapd %xmm0,%xmm3 movapd %xmm1,%xmm4 movapd %xmm2,%xmm5 movapd %xmm0,%xmm6 movapd %xmm1,%xmm7 movapd %xmm2,%xmm8 subpd nb214_ixH1(%rsp),%xmm0 subpd nb214_iyH1(%rsp),%xmm1 subpd nb214_izH1(%rsp),%xmm2 subpd nb214_ixH2(%rsp),%xmm3 subpd nb214_iyH2(%rsp),%xmm4 subpd nb214_izH2(%rsp),%xmm5 subpd nb214_ixM(%rsp),%xmm6 subpd nb214_iyM(%rsp),%xmm7 subpd nb214_izM(%rsp),%xmm8 movapd %xmm0,nb214_dxH1H1(%rsp) movapd %xmm1,nb214_dyH1H1(%rsp) movapd %xmm2,nb214_dzH1H1(%rsp) mulpd %xmm0,%xmm0 mulpd %xmm1,%xmm1 mulpd %xmm2,%xmm2 movapd %xmm3,nb214_dxH2H1(%rsp) movapd %xmm4,nb214_dyH2H1(%rsp) movapd %xmm5,nb214_dzH2H1(%rsp) mulpd %xmm3,%xmm3 mulpd %xmm4,%xmm4 mulpd %xmm5,%xmm5 movapd %xmm6,nb214_dxMH1(%rsp) movapd %xmm7,nb214_dyMH1(%rsp) movapd %xmm8,nb214_dzMH1(%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 jH1 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 nb214_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 nb214_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## first iteration for rinvH1H1 mulpd %xmm15,%xmm10 ## first iteration for rinvH2H1 mulpd %xmm15,%xmm11 ## first iteration for rinvMH1 ## 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 nb214_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 nb214_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## rinvH1H1 mulpd %xmm15,%xmm10 ## rinvH2H1 mulpd %xmm15,%xmm11 ## rinvMH1 ## H1 interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movapd %xmm9,%xmm1 ## copy of rinv movapd %xmm10,%xmm4 movapd %xmm11,%xmm7 movapd nb214_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 nb214_crf(%rsp),%xmm14 subpd %xmm14,%xmm2 ## rinv+krsq-crf subpd %xmm14,%xmm5 subpd %xmm14,%xmm8 movapd nb214_qqHH(%rsp),%xmm12 movapd nb214_qqMH(%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 nb214_vctot(%rsp),%xmm2 addpd %xmm8,%xmm5 addpd %xmm5,%xmm2 movapd %xmm2,nb214_vctot(%rsp) mulpd %xmm1,%xmm9 ## fscal mulpd %xmm4,%xmm10 mulpd %xmm7,%xmm11 ## move j H1 forces to xmm0-xmm2 movlpd 24(%rdi,%rax,8),%xmm0 movlpd 32(%rdi,%rax,8),%xmm1 movlpd 40(%rdi,%rax,8),%xmm2 movhpd 24(%rdi,%rbx,8),%xmm0 movhpd 32(%rdi,%rbx,8),%xmm1 movhpd 40(%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 mulpd nb214_dxH1H1(%rsp),%xmm7 mulpd nb214_dyH1H1(%rsp),%xmm8 mulpd nb214_dzH1H1(%rsp),%xmm9 mulpd nb214_dxH2H1(%rsp),%xmm10 mulpd nb214_dyH2H1(%rsp),%xmm11 mulpd nb214_dzH2H1(%rsp),%xmm12 mulpd nb214_dxMH1(%rsp),%xmm13 mulpd nb214_dyMH1(%rsp),%xmm14 mulpd nb214_dzMH1(%rsp),%xmm15 addpd %xmm7,%xmm0 addpd %xmm8,%xmm1 addpd %xmm9,%xmm2 addpd nb214_fixH1(%rsp),%xmm7 addpd nb214_fiyH1(%rsp),%xmm8 addpd nb214_fizH1(%rsp),%xmm9 addpd %xmm10,%xmm0 addpd %xmm11,%xmm1 addpd %xmm12,%xmm2 addpd nb214_fixH2(%rsp),%xmm10 addpd nb214_fiyH2(%rsp),%xmm11 addpd nb214_fizH2(%rsp),%xmm12 addpd %xmm13,%xmm0 addpd %xmm14,%xmm1 addpd %xmm15,%xmm2 addpd nb214_fixM(%rsp),%xmm13 addpd nb214_fiyM(%rsp),%xmm14 addpd nb214_fizM(%rsp),%xmm15 movapd %xmm7,nb214_fixH1(%rsp) movapd %xmm8,nb214_fiyH1(%rsp) movapd %xmm9,nb214_fizH1(%rsp) movapd %xmm10,nb214_fixH2(%rsp) movapd %xmm11,nb214_fiyH2(%rsp) movapd %xmm12,nb214_fizH2(%rsp) movapd %xmm13,nb214_fixM(%rsp) movapd %xmm14,nb214_fiyM(%rsp) movapd %xmm15,nb214_fizM(%rsp) ## store back j H1 forces from xmm0-xmm2 movlpd %xmm0,24(%rdi,%rax,8) movlpd %xmm1,32(%rdi,%rax,8) movlpd %xmm2,40(%rdi,%rax,8) movhpd %xmm0,24(%rdi,%rbx,8) movhpd %xmm1,32(%rdi,%rbx,8) movhpd %xmm2,40(%rdi,%rbx,8) ## move j H2 coordinates to local temp variables movlpd 48(%rsi,%rax,8),%xmm0 movlpd 56(%rsi,%rax,8),%xmm1 movlpd 64(%rsi,%rax,8),%xmm2 movhpd 48(%rsi,%rbx,8),%xmm0 movhpd 56(%rsi,%rbx,8),%xmm1 movhpd 64(%rsi,%rbx,8),%xmm2 ## xmm0 = H2x ## xmm1 = H2y ## xmm2 = H2z movapd %xmm0,%xmm3 movapd %xmm1,%xmm4 movapd %xmm2,%xmm5 movapd %xmm0,%xmm6 movapd %xmm1,%xmm7 movapd %xmm2,%xmm8 subpd nb214_ixH1(%rsp),%xmm0 subpd nb214_iyH1(%rsp),%xmm1 subpd nb214_izH1(%rsp),%xmm2 subpd nb214_ixH2(%rsp),%xmm3 subpd nb214_iyH2(%rsp),%xmm4 subpd nb214_izH2(%rsp),%xmm5 subpd nb214_ixM(%rsp),%xmm6 subpd nb214_iyM(%rsp),%xmm7 subpd nb214_izM(%rsp),%xmm8 movapd %xmm0,nb214_dxH1H2(%rsp) movapd %xmm1,nb214_dyH1H2(%rsp) movapd %xmm2,nb214_dzH1H2(%rsp) mulpd %xmm0,%xmm0 mulpd %xmm1,%xmm1 mulpd %xmm2,%xmm2 movapd %xmm3,nb214_dxH2H2(%rsp) movapd %xmm4,nb214_dyH2H2(%rsp) movapd %xmm5,nb214_dzH2H2(%rsp) mulpd %xmm3,%xmm3 mulpd %xmm4,%xmm4 mulpd %xmm5,%xmm5 movapd %xmm6,nb214_dxMH2(%rsp) movapd %xmm7,nb214_dyMH2(%rsp) movapd %xmm8,nb214_dzMH2(%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 jH2 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 nb214_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 nb214_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## first iteration for rinvH1H2 mulpd %xmm15,%xmm10 ## first iteration for rinvH2H2 mulpd %xmm15,%xmm11 ## first iteration for rinvMH2 ## 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 nb214_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 nb214_half(%rsp),%xmm15 mulpd %xmm15,%xmm9 ## rinvH1H2 mulpd %xmm15,%xmm10 ## rinvH2H2 mulpd %xmm15,%xmm11 ## rinvMH2 ## H2 interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movapd %xmm9,%xmm1 ## copy of rinv movapd %xmm10,%xmm4 movapd %xmm11,%xmm7 movapd nb214_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 nb214_crf(%rsp),%xmm14 subpd %xmm14,%xmm2 ## rinv+krsq-crf subpd %xmm14,%xmm5 subpd %xmm14,%xmm8 movapd nb214_qqHH(%rsp),%xmm12 movapd nb214_qqMH(%rsp),%xmm13 mulpd %xmm12,%xmm2 ## xmm6=voul=qq*(rinv+ krsq-crf) mulpd %xmm12,%xmm5 ## xmm6=voul=qq*(rinv+ krsq-crf) mulpd %xmm13,%xmm8 ## xmm6=voul=qq*(rinv+ krsq-crf) addpd %xmm0,%xmm0 ## 2*krsq addpd %xmm3,%xmm3 addpd %xmm6,%xmm6⌨️ 快捷键说明
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