nb_kernel331_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,277 行 · 第 1/5 页
S
2,277 行
addps xmm6, xmm4 ;# rsqH1 in xmm6 ;# move ixH2-izH2 to xmm3-xmm5 movaps xmm3, [esp + nb331nf_ixH2] movaps xmm4, [esp + nb331nf_iyH2] movaps xmm5, [esp + nb331nf_izH2] ;# calc dr subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 ;# square it mulps xmm3,xmm3 mulps xmm4,xmm4 mulps xmm5,xmm5 addps xmm5, xmm4 addps xmm5, xmm3 ;# rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 ;# start with rsqO - seed to xmm2 rsqrtps xmm2, xmm7 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb331nf_three] mulps xmm2, xmm7 ;# rsq*lu*lu subps xmm4, xmm2 ;# constant 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [esp + nb331nf_half] movaps [esp + nb331nf_rinvO], xmm4 ;# rinvO in xmm4 mulps xmm7, xmm4 movaps [esp + nb331nf_rO], xmm7 ;# rsqH1 - seed in xmm2 rsqrtps xmm2, xmm6 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb331nf_three] mulps xmm2, xmm6 ;# rsq*lu*lu subps xmm4, xmm2 ;# constant 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [esp + nb331nf_half] movaps [esp + nb331nf_rinvH1], xmm4 ;# rinvH1 in xmm4 mulps xmm6, xmm4 movaps [esp + nb331nf_rH1], xmm6 ;# rsqH2 - seed to xmm2 rsqrtps xmm2, xmm5 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb331nf_three] mulps xmm2, xmm5 ;# rsq*lu*lu subps xmm4, xmm2 ;# constant 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [esp + nb331nf_half] movaps [esp + nb331nf_rinvH2], xmm4 ;# rinvH2 in xmm4 mulps xmm5, xmm4 movaps [esp + nb331nf_rH2], xmm5 ;# do O interactions ;# rO is still in xmm7 mulps xmm7, [esp + nb331nf_tsc] movhlps xmm4, xmm7 cvttps2pi mm6, xmm7 cvttps2pi mm7, xmm4 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm4, mm7 movlhps xmm3, xmm4 subps xmm7, xmm3 movaps xmm1, xmm7 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd mm0, eax movd mm1, ebx movd mm2, ecx movd mm3, edx mov esi, [ebp + nb331nf_VFtab] movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea eax, [eax + eax*2] lea ebx, [ebx + ebx*2] lea ecx, [ecx + ecx*2] lea edx, [edx + edx*2] movlps xmm5, [esi + eax*4] movlps xmm7, [esi + ecx*4] movhps xmm5, [esi + ebx*4] movhps xmm7, [esi + edx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 8] movlps xmm3, [esi + ecx*4 + 8] movhps xmm7, [esi + ebx*4 + 8] movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp movaps xmm0, [esp + nb331nf_qqO] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul - then we can get rid of mm5 addps xmm5, [esp + nb331nf_vctot] movaps [esp + nb331nf_vctot], xmm5 ;# dispersion movlps xmm5, [esi + eax*4 + 16] movlps xmm7, [esi + ecx*4 + 16] movhps xmm5, [esi + ebx*4 + 16] movhps xmm7, [esi + edx*4 + 16] ;# got half dispersion table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 24] movlps xmm3, [esi + ecx*4 + 24] movhps xmm7, [esi + ebx*4 + 24] movhps xmm3, [esi + edx*4 + 24] ;# other half of dispersion table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# dispersion table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV movaps xmm4, [esp + nb331nf_c6] mulps xmm5, xmm4 ;# Vvdw6 ;# Update Vvdwtot directly addps xmm5, [esp + nb331nf_Vvdwtot] movaps [esp + nb331nf_Vvdwtot], xmm5 ;# repulsion movlps xmm5, [esi + eax*4 + 32] movlps xmm7, [esi + ecx*4 + 32] movhps xmm5, [esi + ebx*4 + 32] movhps xmm7, [esi + edx*4 + 32] ;# got half repulsion table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 40] movlps xmm3, [esi + ecx*4 + 40] movhps xmm7, [esi + ebx*4 + 40] movhps xmm3, [esi + edx*4 + 40] ;# other half of repulsion table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# repulsion table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV movaps xmm4, [esp + nb331nf_c12] mulps xmm5, xmm4 ;# Vvdw12 addps xmm5, [esp + nb331nf_Vvdwtot] ;# total nonbonded potential in xmm5 movaps [esp + nb331nf_Vvdwtot], xmm5 ;# Done with O interactions - now H1! movaps xmm7, [esp + nb331nf_rH1] mulps xmm7, [esp + nb331nf_tsc] movhlps xmm4, xmm7 cvttps2pi mm6, xmm7 cvttps2pi mm7, xmm4 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm4, mm7 movlhps xmm3, xmm4 subps xmm7, xmm3 movaps xmm1, xmm7 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea eax, [eax + eax*2] lea ebx, [ebx + ebx*2] lea ecx, [ecx + ecx*2] lea edx, [edx + edx*2] movlps xmm5, [esi + eax*4] movlps xmm7, [esi + ecx*4] movhps xmm5, [esi + ebx*4] movhps xmm7, [esi + edx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 8] movlps xmm3, [esi + ecx*4 + 8] movhps xmm7, [esi + ebx*4 + 8] movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp movaps xmm0, [esp + nb331nf_qqH] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul addps xmm5, [esp + nb331nf_vctot] movaps [esp + nb331nf_vctot], xmm5 ;# Done with H1, finally we do H2 interactions movaps xmm7, [esp + nb331nf_rH2] mulps xmm7, [esp + nb331nf_tsc] movhlps xmm4, xmm7 cvttps2pi mm6, xmm7 cvttps2pi mm7, xmm4 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm4, mm7 movlhps xmm3, xmm4 subps xmm7, xmm3 movaps xmm1, xmm7 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea eax, [eax + eax*2] lea ebx, [ebx + ebx*2] lea ecx, [ecx + ecx*2] lea edx, [edx + edx*2] movlps xmm5, [esi + eax*4] movlps xmm7, [esi + ecx*4] movhps xmm5, [esi + ebx*4] movhps xmm7, [esi + edx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 8] movlps xmm3, [esi + ecx*4 + 8] movhps xmm7, [esi + ebx*4 + 8] movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp movaps xmm0, [esp + nb331nf_qqH] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul addps xmm5, [esp + nb331nf_vctot] movaps [esp + nb331nf_vctot], xmm5 ;# should we do one more iteration? sub dword ptr [esp + nb331nf_innerk], 4 jl .nb331nf_odd_inner jmp .nb331nf_unroll_loop.nb331nf_odd_inner: add dword ptr [esp + nb331nf_innerk], 4 jnz .nb331nf_odd_loop jmp .nb331nf_updateouterdata.nb331nf_odd_loop: mov edx, [esp + nb331nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [edx] add dword ptr [esp + nb331nf_innerjjnr], 4 xorps xmm4, xmm4 movss xmm4, [esp + nb331nf_iqO] mov esi, [ebp + nb331nf_charge] movhps xmm4, [esp + nb331nf_iqH] movss xmm3, [esi + eax*4] ;# charge in xmm3 shufps xmm3, xmm3, 0 mulps xmm3, xmm4 movaps [esp + nb331nf_qqO], xmm3 ;# use oxygen qq for storage xorps xmm6, xmm6 mov esi, [ebp + nb331nf_type] mov ebx, [esi + eax*4] mov esi, [ebp + nb331nf_vdwparam] shl ebx, 1 add ebx, [esp + nb331nf_ntia] movlps xmm6, [esi + ebx*4] movaps xmm7, xmm6 shufps xmm6, xmm6, 252 ;# constant 11111100 shufps xmm7, xmm7, 253 ;# constant 11111101 movaps [esp + nb331nf_c6], xmm6 movaps [esp + nb331nf_c12], xmm7 mov esi, [ebp + nb331nf_pos] lea eax, [eax + eax*2] ;# move j coords to xmm0-xmm2 movss xmm0, [esi + eax*4] movss xmm1, [esi + eax*4 + 4] movss xmm2, [esi + eax*4 + 8] shufps xmm0, xmm0, 0 shufps xmm1, xmm1, 0 shufps xmm2, xmm2, 0 movss xmm3, [esp + nb331nf_ixO] movss xmm4, [esp + nb331nf_iyO] movss xmm5, [esp + nb331nf_izO] movlps xmm6, [esp + nb331nf_ixH1] movlps xmm7, [esp + nb331nf_ixH2] unpcklps xmm6, xmm7 movlhps xmm3, xmm6 movlps xmm6, [esp + nb331nf_iyH1] movlps xmm7, [esp + nb331nf_iyH2] unpcklps xmm6, xmm7 movlhps xmm4, xmm6 movlps xmm6, [esp + nb331nf_izH1] movlps xmm7, [esp + nb331nf_izH2] unpcklps xmm6, xmm7 movlhps xmm5, xmm6 subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm4, xmm3 addps xmm4, xmm5 ;# rsq in xmm4 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [esp + nb331nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [esp + nb331nf_half] subps xmm1, xmm5 ;# constant 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv ;# a little trick to avoid NaNs: ;# positions 0,2,and 3 are valid, but not 1. ;# If it contains NaN it doesnt help to mult by 0, ;# So we shuffle it and copy pos 0 to pos1! shufps xmm0, xmm0, 224 ;# constant 11100000 mulps xmm4, xmm0 ;# xmm4=r movaps [esp + nb331nf_rinvO], xmm0 mulps xmm4, [esp + nb331nf_tsc] movhlps xmm7, xmm4 cvttps2pi mm6, xmm4 cvttps2pi mm7, xmm7 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm7, mm7 movlhps xmm3, xmm7 subps xmm4, xmm3 movaps xmm1, xmm4 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd mm0, eax movd mm1, ecx movd mm2, edx mov esi, [ebp + nb331nf_VFtab] movd eax, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 lea eax, [eax + eax*2] lea ecx, [ecx + ecx*2] lea edx, [edx + edx*2] movlps xmm5, [esi + eax*4] movlps xmm7, [esi + ecx*4] movhps xmm7, [esi + edx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [esi + eax*4 + 8] movlps xmm3, [esi + ecx*4 + 8] movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp movaps xmm0, [esp + nb331nf_qqO] mulps xmm5, xmm1 ;# xmm5=eps⌨️ 快捷键说明
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