nb_kernel312_x86_64_sse.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,232 行 · 第 1/5 页
S
2,232 行
mulps %xmm4,%xmm9 ## rinvOH1 mulps %xmm4,%xmm10 ## rinvH1H1 mulps %xmm4,%xmm11 ## rinvH2H1 movaps %xmm9,nb312_rinvOH1(%rsp) movaps %xmm10,nb312_rinvH1H1(%rsp) movaps %xmm11,nb312_rinvH2H1(%rsp) ## H1 interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movaps nb312_tsc(%rsp),%xmm1 mulps %xmm9,%xmm0 ## r mulps %xmm10,%xmm3 mulps %xmm11,%xmm6 mulps %xmm1,%xmm0 ## rtab mulps %xmm1,%xmm3 mulps %xmm1,%xmm6 movq nb312_VFtab(%rbp),%rsi ## truncate and convert to integers cvttps2dq %xmm0,%xmm1 cvttps2dq %xmm3,%xmm4 cvttps2dq %xmm6,%xmm7 ## convert back to float cvtdq2ps %xmm1,%xmm2 cvtdq2ps %xmm4,%xmm5 cvtdq2ps %xmm7,%xmm8 ## multiply by 4 pslld $2,%xmm1 pslld $2,%xmm4 pslld $2,%xmm7 ## move to integer registers movhlps %xmm1,%xmm13 movhlps %xmm4,%xmm14 movhlps %xmm7,%xmm15 movd %xmm1,%eax movd %xmm4,%r8d movd %xmm7,%r12d movd %xmm13,%ecx movd %xmm14,%r10d movd %xmm15,%r14d pshufd $1,%xmm1,%xmm1 pshufd $1,%xmm4,%xmm4 pshufd $1,%xmm7,%xmm7 pshufd $1,%xmm13,%xmm13 pshufd $1,%xmm14,%xmm14 pshufd $1,%xmm15,%xmm15 movd %xmm1,%ebx movd %xmm4,%r9d movd %xmm7,%r13d movd %xmm13,%edx movd %xmm14,%r11d movd %xmm15,%r15d ## calculate eps subps %xmm2,%xmm0 subps %xmm5,%xmm3 subps %xmm8,%xmm6 movaps %xmm0,nb312_epsO(%rsp) movaps %xmm3,nb312_epsH1(%rsp) movaps %xmm6,nb312_epsH2(%rsp) ## Load LOTS of table data movlps (%rsi,%rax,4),%xmm1 movlps (%rsi,%r8,4),%xmm5 movlps (%rsi,%r12,4),%xmm9 movlps (%rsi,%rcx,4),%xmm3 movlps (%rsi,%r10,4),%xmm7 movlps (%rsi,%r14,4),%xmm11 movhps (%rsi,%rbx,4),%xmm1 movhps (%rsi,%r9,4),%xmm5 movhps (%rsi,%r13,4),%xmm9 movhps (%rsi,%rdx,4),%xmm3 movhps (%rsi,%r11,4),%xmm7 movhps (%rsi,%r15,4),%xmm11 movaps %xmm1,%xmm0 movaps %xmm5,%xmm4 movaps %xmm9,%xmm8 shufps $136,%xmm3,%xmm0 ## 10001000 shufps $136,%xmm7,%xmm4 ## 10001000 shufps $136,%xmm11,%xmm8 ## 10001000 shufps $221,%xmm3,%xmm1 ## 11011101 shufps $221,%xmm7,%xmm5 ## 11011101 shufps $221,%xmm11,%xmm9 ## 11011101 movlps 8(%rsi,%rax,4),%xmm3 movlps 8(%rsi,%r8,4),%xmm7 movlps 8(%rsi,%r12,4),%xmm11 movlps 8(%rsi,%rcx,4),%xmm12 movlps 8(%rsi,%r10,4),%xmm13 movlps 8(%rsi,%r14,4),%xmm14 movhps 8(%rsi,%rbx,4),%xmm3 movhps 8(%rsi,%r9,4),%xmm7 movhps 8(%rsi,%r13,4),%xmm11 movhps 8(%rsi,%rdx,4),%xmm12 movhps 8(%rsi,%r11,4),%xmm13 movhps 8(%rsi,%r15,4),%xmm14 movaps %xmm3,%xmm2 movaps %xmm7,%xmm6 movaps %xmm11,%xmm10 shufps $136,%xmm12,%xmm2 ## 10001000 shufps $136,%xmm13,%xmm6 ## 10001000 shufps $136,%xmm14,%xmm10 ## 10001000 shufps $221,%xmm12,%xmm3 ## 11011101 shufps $221,%xmm13,%xmm7 ## 11011101 shufps $221,%xmm14,%xmm11 ## 11011101 ## table data ready in xmm0-xmm3 , xmm4-xmm7 , and xmm8-xmm11 movaps nb312_epsO(%rsp),%xmm12 movaps nb312_epsH1(%rsp),%xmm13 movaps nb312_epsH2(%rsp),%xmm14 mulps %xmm12,%xmm3 ## Heps mulps %xmm13,%xmm7 mulps %xmm14,%xmm11 mulps %xmm12,%xmm2 ## Geps mulps %xmm13,%xmm6 mulps %xmm14,%xmm10 mulps %xmm12,%xmm3 ## Heps2 mulps %xmm13,%xmm7 mulps %xmm14,%xmm11 addps %xmm2,%xmm1 ## F+Geps addps %xmm6,%xmm5 addps %xmm10,%xmm9 addps %xmm3,%xmm1 ## F+Geps+Heps2 = Fp addps %xmm7,%xmm5 addps %xmm11,%xmm9 addps %xmm3,%xmm3 ## 2*Heps2 addps %xmm7,%xmm7 addps %xmm11,%xmm11 addps %xmm2,%xmm3 ## 2*Heps2+Geps addps %xmm6,%xmm7 addps %xmm10,%xmm11 addps %xmm1,%xmm3 ## FF = Fp + 2*Heps2 + Geps addps %xmm5,%xmm7 addps %xmm9,%xmm11 mulps %xmm12,%xmm1 ## eps*Fp mulps %xmm13,%xmm5 mulps %xmm14,%xmm9 movaps nb312_qqOH(%rsp),%xmm12 movaps nb312_qqHH(%rsp),%xmm13 addps %xmm0,%xmm1 ## VV addps %xmm4,%xmm5 addps %xmm8,%xmm9 mulps %xmm12,%xmm1 ## VV*qq = vcoul mulps %xmm13,%xmm5 mulps %xmm13,%xmm9 mulps %xmm12,%xmm3 ## FF*qq = fij mulps %xmm13,%xmm7 mulps %xmm13,%xmm11 movd %mm0,%eax ## restore j3 from mm0-mm3 movd %mm1,%ebx movd %mm2,%ecx movd %mm3,%edx ## accumulate vctot addps nb312_vctot(%rsp),%xmm1 addps %xmm9,%xmm5 addps %xmm5,%xmm1 movaps %xmm1,nb312_vctot(%rsp) movaps nb312_tsc(%rsp),%xmm10 mulps %xmm10,%xmm3 ## fscal mulps %xmm10,%xmm7 mulps %xmm11,%xmm10 ## move j H1 forces to local temp variables movlps 12(%rdi,%rax,4),%xmm11 ## jxH1a jyH1a - - movlps 12(%rdi,%rcx,4),%xmm12 ## jxH1c jyH1c - - ## xmm11: jxH1a jyH1a jxH1b jyH1b ## xmm12: jxH1c jyH1c jxH1d jyH1d ## xmm13: jzH1a jzH1b jzH1c jzH1d xorps %xmm0,%xmm0 xorps %xmm4,%xmm4 xorps %xmm8,%xmm8 mulps nb312_rinvOH1(%rsp),%xmm3 mulps nb312_rinvH1H1(%rsp),%xmm7 mulps nb312_rinvH2H1(%rsp),%xmm10 movhps 12(%rdi,%rbx,4),%xmm11 ## jxH1a jyH1a jxH1b jyH1b movhps 12(%rdi,%rdx,4),%xmm12 ## jxH1c jyH1c jxH1d jyH1d subps %xmm3,%xmm0 subps %xmm7,%xmm4 subps %xmm10,%xmm8 movss 20(%rdi,%rax,4),%xmm13 ## jzH1a - - - movss 20(%rdi,%rcx,4),%xmm14 ## jzH1c - - - movaps %xmm0,%xmm1 movaps %xmm0,%xmm2 movaps %xmm4,%xmm3 movaps %xmm4,%xmm5 movaps %xmm8,%xmm6 movaps %xmm8,%xmm7 movhps 20(%rdi,%rbx,4),%xmm13 ## jzH1a - jzH1b - movhps 20(%rdi,%rdx,4),%xmm14 ## jzH1c - jzH1d - shufps $136,%xmm14,%xmm13 ## 10001000 => jzH1a jzH1b jzH1c jzH1d mulps nb312_dxOH1(%rsp),%xmm0 mulps nb312_dyOH1(%rsp),%xmm1 mulps nb312_dzOH1(%rsp),%xmm2 mulps nb312_dxH1H1(%rsp),%xmm3 mulps nb312_dyH1H1(%rsp),%xmm4 mulps nb312_dzH1H1(%rsp),%xmm5 mulps nb312_dxH2H1(%rsp),%xmm6 mulps nb312_dyH2H1(%rsp),%xmm7 mulps nb312_dzH2H1(%rsp),%xmm8 movaps %xmm0,%xmm14 movaps %xmm1,%xmm15 addps %xmm2,%xmm13 addps nb312_fixO(%rsp),%xmm0 addps nb312_fiyO(%rsp),%xmm1 addps nb312_fizO(%rsp),%xmm2 addps %xmm3,%xmm14 addps %xmm4,%xmm15 addps %xmm5,%xmm13 addps nb312_fixH1(%rsp),%xmm3 addps nb312_fiyH1(%rsp),%xmm4 addps nb312_fizH1(%rsp),%xmm5 addps %xmm6,%xmm14 addps %xmm7,%xmm15 addps %xmm8,%xmm13 addps nb312_fixH2(%rsp),%xmm6 addps nb312_fiyH2(%rsp),%xmm7 addps nb312_fizH2(%rsp),%xmm8 movaps %xmm0,nb312_fixO(%rsp) movaps %xmm1,nb312_fiyO(%rsp) movaps %xmm2,nb312_fizO(%rsp) movaps %xmm3,nb312_fixH1(%rsp) movaps %xmm4,nb312_fiyH1(%rsp) movaps %xmm5,nb312_fizH1(%rsp) movaps %xmm6,nb312_fixH2(%rsp) movaps %xmm7,nb312_fiyH2(%rsp) movaps %xmm8,nb312_fizH2(%rsp) ## xmm11 = fH1x ## xmm12 = fH1y ## xmm13 = fH1z movaps %xmm14,%xmm0 unpcklps %xmm15,%xmm14 unpckhps %xmm15,%xmm0 addps %xmm14,%xmm11 addps %xmm0,%xmm12 movhlps %xmm13,%xmm14 ## fH1zc fH1zd pshufd $1,%xmm13,%xmm3 pshufd $3,%xmm13,%xmm4 movlps %xmm11,12(%rdi,%rax,4) movhps %xmm11,12(%rdi,%rbx,4) movlps %xmm12,12(%rdi,%rcx,4) movhps %xmm12,12(%rdi,%rdx,4) movss %xmm13,20(%rdi,%rax,4) movss %xmm14,20(%rdi,%rcx,4) movss %xmm3,20(%rdi,%rbx,4) movss %xmm4,20(%rdi,%rdx,4) movq nb312_pos(%rbp),%rsi ## move j H2 coordinates to local temp variables movlps 24(%rsi,%rax,4),%xmm0 ## jxH2a jyH2a - - movlps 24(%rsi,%rcx,4),%xmm1 ## jxH2c jyH2c - - movhps 24(%rsi,%rbx,4),%xmm0 ## jxH2a jyH2a jxH2b jyH2b movhps 24(%rsi,%rdx,4),%xmm1 ## jxH2c jyH2c jxH2d jyH2d movss 32(%rsi,%rax,4),%xmm2 ## jzH2a - - - movss 32(%rsi,%rcx,4),%xmm3 ## jzH2c - - - movss 32(%rsi,%rbx,4),%xmm5 ## jzH2b - - - movss 32(%rsi,%rdx,4),%xmm6 ## jzH2d - - - movlhps %xmm5,%xmm2 ## jzH2a - jzH2b - movlhps %xmm6,%xmm3 ## jzH2c - jzH2d - movaps %xmm0,%xmm4 unpcklps %xmm1,%xmm0 ## jxH2a jxH2c jyH2a jyH2c unpckhps %xmm1,%xmm4 ## jxH2b jxH2d jyH2b jyH2d movaps %xmm0,%xmm1 unpcklps %xmm4,%xmm0 ## x unpckhps %xmm4,%xmm1 ## y shufps $136,%xmm3,%xmm2 ## 10001000 => jzH2a jzH2b jzH2c jzH2d ## xmm0 = H2x ## xmm1 = H2y ## xmm2 = H2z movaps %xmm0,%xmm3 movaps %xmm1,%xmm4 movaps %xmm2,%xmm5 movaps %xmm0,%xmm6 movaps %xmm1,%xmm7 movaps %xmm2,%xmm8 subps nb312_ixO(%rsp),%xmm0 subps nb312_iyO(%rsp),%xmm1 subps nb312_izO(%rsp),%xmm2 subps nb312_ixH1(%rsp),%xmm3 subps nb312_iyH1(%rsp),%xmm4 subps nb312_izH1(%rsp),%xmm5 subps nb312_ixH2(%rsp),%xmm6 subps nb312_iyH2(%rsp),%xmm7 subps nb312_izH2(%rsp),%xmm8 movaps %xmm0,nb312_dxOH2(%rsp) movaps %xmm1,nb312_dyOH2(%rsp) movaps %xmm2,nb312_dzOH2(%rsp) mulps %xmm0,%xmm0 mulps %xmm1,%xmm1 mulps %xmm2,%xmm2 movaps %xmm3,nb312_dxH1H2(%rsp) movaps %xmm4,nb312_dyH1H2(%rsp) movaps %xmm5,nb312_dzH1H2(%rsp) mulps %xmm3,%xmm3 mulps %xmm4,%xmm4 mulps %xmm5,%xmm5 movaps %xmm6,nb312_dxH2H2(%rsp) movaps %xmm7,nb312_dyH2H2(%rsp) movaps %xmm8,nb312_dzH2H2(%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 jH2 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 nb312_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 nb312_half(%rsp),%xmm4 mulps %xmm4,%xmm9 ## rinvOH2 mulps %xmm4,%xmm10 ## rinvH1H2 mulps %xmm4,%xmm11 ## rinvH2H2 movaps %xmm9,nb312_rinvOH2(%rsp) movaps %xmm10,nb312_rinvH1H2(%rsp) movaps %xmm11,nb312_rinvH2H2(%rsp) ## H2 interactions ## rsq in xmm0,xmm3,xmm6 ## rinv in xmm9, xmm10, xmm11 movaps nb312_tsc(%rsp),%xmm1 mulps %xmm9,%xmm0 ## r mulps %xmm10,%xmm3 mulps %xmm11,%xmm6 mulps %xmm1,%xmm0 ## rtab mulps %xmm1,%xmm3 mulps %xmm1,%xmm6 ## truncate and convert to integers cvttps2dq %xmm0,%xmm1 cvttps2dq %xmm3,%xmm4 cvttps2dq %xmm6,%xmm7 ## convert back to float cvtdq2ps %xmm1,%xmm2 cvtdq2ps %xmm4,%xmm5 cvtdq2ps %xmm7,%xmm8 ## multiply by 4 pslld $2,%xmm1 pslld $2,%xmm4 pslld $2,%xmm7 ## move to integer registers movhlps %xmm1,%xmm13 movhlps %xmm4,%xmm14 movhlps %xmm7,%xmm15 movd %xmm1,%eax movd %xmm4,%r8d movd %xmm7,%r12d movd %xmm13,%ecx movd %xmm14,%r10d movd %xmm15,%r14d pshufd $1,%xmm1,%xmm1 pshufd $1,%xmm4,%xmm4 pshufd $1,%xmm7,%xmm7 pshufd $1,%xmm13,%xmm13 pshufd $1,%xmm14,%xmm14 pshufd $1,%xmm15,%xmm15 movd %xmm1,%ebx movd %xmm4,%r9d movd %xmm7,%r13d movd %xmm13,%edx movd %xmm14,%r11d movd %xmm15,%r15d movq nb312_VFtab(%rbp),%rsi ## calculate eps⌨️ 快捷键说明
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