nb_kernel312_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,216 行 · 第 1/5 页
S
2,216 行
subss xmm2, xmm1 mulss xmm2, xmm0 subps xmm2, xmm3 mulps xmm0, xmm2 movaps xmm1, xmm0 movaps xmm2, xmm0 mulps xmm0, [esp + nb312_dxOO] mulps xmm1, [esp + nb312_dyOO] mulps xmm2, [esp + nb312_dzOO] ;# initial update for j forces xorps xmm3, xmm3 xorps xmm4, xmm4 xorps xmm5, xmm5 subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 movaps [esp + nb312_fjxO], xmm3 movaps [esp + nb312_fjyO], xmm4 movaps [esp + nb312_fjzO], xmm5 addps xmm0, [esp + nb312_fixO] addps xmm1, [esp + nb312_fiyO] addps xmm2, [esp + nb312_fizO] movaps [esp + nb312_fixO], xmm0 movaps [esp + nb312_fiyO], xmm1 movaps [esp + nb312_fizO], xmm2 ;# done with i O Now do i H1 & H2 simultaneously first get i particle coords: movaps xmm0, [esp + nb312_ixH1] movaps xmm1, [esp + nb312_iyH1] movaps xmm2, [esp + nb312_izH1] movaps xmm3, [esp + nb312_ixH2] movaps xmm4, [esp + nb312_iyH2] movaps xmm5, [esp + nb312_izH2] subps xmm0, [esp + nb312_jxO] subps xmm1, [esp + nb312_jyO] subps xmm2, [esp + nb312_jzO] subps xmm3, [esp + nb312_jxO] subps xmm4, [esp + nb312_jyO] subps xmm5, [esp + nb312_jzO] movaps [esp + nb312_dxH1O], xmm0 movaps [esp + nb312_dyH1O], xmm1 movaps [esp + nb312_dzH1O], xmm2 movaps [esp + nb312_dxH2O], xmm3 movaps [esp + nb312_dyH2O], xmm4 movaps [esp + nb312_dzH2O], xmm5 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm0, xmm1 addps xmm4, xmm3 addps xmm0, xmm2 ;# have rsqH1 in xmm0 addps xmm4, xmm5 ;# have rsqH2 in xmm4 ;# start with H1, save H2 data movaps [esp + nb312_rsqH2O], xmm4 ;# do invsqrt rsqrtps xmm1, xmm0 rsqrtps xmm5, xmm4 movaps xmm2, xmm1 movaps xmm6, xmm5 mulps xmm1, xmm1 mulps xmm5, xmm5 movaps xmm3, [esp + nb312_three] movaps xmm7, xmm3 mulps xmm1, xmm0 mulps xmm5, xmm4 subps xmm3, xmm1 subps xmm7, xmm5 mulps xmm3, xmm2 mulps xmm7, xmm6 mulps xmm3, [esp + nb312_half] ;# rinv H1 - j water mulps xmm7, [esp + nb312_half] ;# rinv H2 - j water ;# start with H1, save H2 data movaps [esp + nb312_rinvH2O], xmm7 movaps xmm1, xmm3 mulps xmm1, xmm0 ;# xmm1=r movaps xmm0, xmm3 ;# xmm0=rinv mulps xmm1, [esp + nb312_tsc] movhlps xmm2, xmm1 cvttps2pi mm6, xmm1 cvttps2pi mm7, xmm2 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm2, mm7 movlhps xmm3, xmm2 subps xmm1, xmm3 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd ebx, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 ;# table indices in ebx,ecx,edx movlps xmm5, [esi + ebx*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 + ebx*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 mulps xmm7, [esp + nb312_two] ;# two*Heps2 xorps xmm3, xmm3 ;# fetch charges to xmm3 (temporary) movss xmm3, [esp + nb312_qqOH] movhps xmm3, [esp + nb312_qqHH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm3 ;# vcoul=qq*VV mulps xmm3, xmm7 ;# fijC=FF*qq ;# at this point xmm5 contains vcoul and xmm3 fijC addps xmm5, [esp + nb312_vctot] movaps [esp + nb312_vctot], xmm5 xorps xmm1, xmm1 mulps xmm3, [esp + nb312_tsc] mulps xmm3, xmm0 subps xmm1, xmm3 movaps xmm0, xmm1 movaps xmm2, xmm1 mulps xmm0, [esp + nb312_dxH1O] mulps xmm1, [esp + nb312_dyH1O] mulps xmm2, [esp + nb312_dzH1O] ;# update forces H1 - j water movaps xmm3, [esp + nb312_fjxO] movaps xmm4, [esp + nb312_fjyO] movaps xmm5, [esp + nb312_fjzO] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 movaps [esp + nb312_fjxO], xmm3 movaps [esp + nb312_fjyO], xmm4 movaps [esp + nb312_fjzO], xmm5 addps xmm0, [esp + nb312_fixH1] addps xmm1, [esp + nb312_fiyH1] addps xmm2, [esp + nb312_fizH1] movaps [esp + nb312_fixH1], xmm0 movaps [esp + nb312_fiyH1], xmm1 movaps [esp + nb312_fizH1], xmm2 ;# do table for H2 - j water interaction movaps xmm0, [esp + nb312_rinvH2O] movaps xmm1, [esp + nb312_rsqH2O] mulps xmm1, xmm0 ;# xmm0=rinv, xmm1=r mulps xmm1, [esp + nb312_tsc] movhlps xmm2, xmm1 cvttps2pi mm6, xmm1 cvttps2pi mm7, xmm2 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm2, mm7 movlhps xmm3, xmm2 subps xmm1, xmm3 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd ebx, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 ;# table indices in ebx,ecx,edx movlps xmm5, [esi + ebx*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 + ebx*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 mulps xmm7, [esp + nb312_two] ;# two*Heps2 xorps xmm3, xmm3 ;# fetch charges to xmm3 (temporary) movss xmm3, [esp + nb312_qqOH] movhps xmm3, [esp + nb312_qqHH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm3 ;# vcoul=qq*VV mulps xmm3, xmm7 ;# fijC=FF*qq ;# at this point xmm5 contains vcoul and xmm3 fijC addps xmm5, [esp + nb312_vctot] movaps [esp + nb312_vctot], xmm5 xorps xmm1, xmm1 mulps xmm3, [esp + nb312_tsc] mulps xmm3, xmm0 subps xmm1, xmm3 movaps xmm0, xmm1 movaps xmm2, xmm1 mulps xmm0, [esp + nb312_dxH2O] mulps xmm1, [esp + nb312_dyH2O] mulps xmm2, [esp + nb312_dzH2O] movaps xmm3, [esp + nb312_fjxO] movaps xmm4, [esp + nb312_fjyO] movaps xmm5, [esp + nb312_fjzO] subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 mov esi, [ebp + nb312_faction] movaps [esp + nb312_fjxO], xmm3 movaps [esp + nb312_fjyO], xmm4 movaps [esp + nb312_fjzO], xmm5 addps xmm0, [esp + nb312_fixH2] addps xmm1, [esp + nb312_fiyH2] addps xmm2, [esp + nb312_fizH2] movaps [esp + nb312_fixH2], xmm0 movaps [esp + nb312_fiyH2], xmm1 movaps [esp + nb312_fizH2], xmm2 ;# update j water forces from local variables movlps xmm0, [esi + eax*4] movlps xmm1, [esi + eax*4 + 12] movhps xmm1, [esi + eax*4 + 24] movaps xmm3, [esp + nb312_fjxO] movaps xmm4, [esp + nb312_fjyO] movaps xmm5, [esp + nb312_fjzO] movaps xmm6, xmm5 movaps xmm7, xmm5 shufps xmm6, xmm6, 2 ;# constant 00000010 shufps xmm7, xmm7, 3 ;# constant 00000011 addss xmm5, [esi + eax*4 + 8] addss xmm6, [esi + eax*4 + 20] addss xmm7, [esi + eax*4 + 32] movss [esi + eax*4 + 8], xmm5 movss [esi + eax*4 + 20], xmm6 movss [esi + eax*4 + 32], xmm7 movaps xmm5, xmm3 unpcklps xmm3, xmm4 unpckhps xmm5, xmm4 addps xmm0, xmm3 addps xmm1, xmm5 movlps [esi + eax*4], xmm0 movlps [esi + eax*4 + 12], xmm1 movhps [esi + eax*4 + 24], xmm1 dec dword ptr [esp + nb312_innerk] jz .nb312_updateouterdata jmp .nb312_single_loop.nb312_updateouterdata: mov ecx, [esp + nb312_ii3] mov edi, [ebp + nb312_faction] mov esi, [ebp + nb312_fshift] mov edx, [esp + nb312_is3] ;# accumulate Oi forces in xmm0, xmm1, xmm2 movaps xmm0, [esp + nb312_fixO] movaps xmm1, [esp + nb312_fiyO] movaps xmm2, [esp + nb312_fizO] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addps xmm0, xmm3 addps xmm1, xmm4 addps xmm2, xmm5 ;# sum is in 1/2 in xmm0-xmm2 movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 shufps xmm3, xmm3, 1 shufps xmm4, xmm4, 1 shufps xmm5, xmm5, 1 addss xmm0, xmm3 addss xmm1, xmm4 addss xmm2, xmm5 ;# xmm0-xmm2 has single force in pos0 ;# increment i force movss xmm3, [edi + ecx*4] movss xmm4, [edi + ecx*4 + 4] movss xmm5, [edi + ecx*4 + 8] addss xmm3, xmm0 addss xmm4, xmm1 addss xmm5, xmm2 movss [edi + ecx*4], xmm3 movss [edi + ecx*4 + 4], xmm4 movss [edi + ecx*4 + 8], xmm5 ;# accumulate force in xmm6/xmm7 for fshift movaps xmm6, xmm0 movss xmm7, xmm2 movlhps xmm6, xmm1 shufps xmm6, xmm6, 8 ;# constant 00001000 ;# accumulate H1i forces in xmm0, xmm1, xmm2 movaps xmm0, [esp + nb312_fixH1] movaps xmm1, [esp + nb312_fiyH1] movaps xmm2, [esp + nb312_fizH1] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addps xmm0, xmm3 addps xmm1, xmm4 addps xmm2, xmm5 ;# sum is in 1/2 in xmm0-xmm2 movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 shufps xmm3, xmm3, 1 shufps xmm4, xmm4, 1 shufps xmm5, xmm5, 1 addss xmm0, xmm3 addss xmm1, xmm4 addss xmm2, xmm5 ;# xmm0-xmm2 has single force in pos0 ;# increment i force movss xmm3, [edi + ecx*4 + 12] movss xmm4, [edi + ecx*4 + 16] movss xmm5, [edi + ecx*4 + 20] addss xmm3, xmm0 addss xmm4, xmm1 addss xmm5, xmm2 movss [edi + ecx*4 + 12], xmm3 movss [edi + ecx*4 + 16], xmm4 movss [edi + ecx*4 + 20], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addss xmm7, xmm2 movlhps xmm0, xmm1 shufps xmm0, xmm0, 8 ;# constant 00001000 addps xmm6, xmm0 ;# accumulate H2i forces in xmm0, xmm1, xmm2 movaps xmm0, [esp + nb312_fixH2] movaps xmm1, [esp + nb312_fiyH2] movaps xmm2, [esp + nb312_fizH2] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addps xmm0, xmm3 addps xmm1, xmm4 addps xmm2, xmm5 ;# sum is in 1/2 in xmm0-xmm2 movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 shufps xmm3, xmm3, 1 shufps xmm4, xmm4, 1 shufps xmm5, xmm5, 1 addss xmm0, xmm3 addss xmm1, xmm4 addss xmm2, xmm5 ;# xmm0-xmm2 has single force in pos0 ;# increment i force movss xmm3, [edi + ecx*4 + 24] movss xmm4, [edi + ecx*4 + 28] movss xmm5, [edi + ecx*4 + 32] addss xmm3, xmm0 addss xmm4, xmm1 addss xmm5, xmm2 movss [edi + ecx*4 + 24], xmm3 movss [edi + ecx*4 + 28], xmm4 movss [edi + ecx*4 + 32], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addss xmm7, xmm2 movlhps xmm0, xmm1 shufps xmm0, xmm0, 8 ;# constant 00001000 addps xmm6, xmm0 ;# increment fshift force movlps xmm3, [esi + edx*4] movss xmm4, [esi + edx*4 + 8] addps xmm3, xmm6 addss xmm4, xmm7 movlps [esi + edx*4], xmm3 movss [esi + edx*4 + 8], xmm4 ;# get n from stack mov esi, [esp + nb312_n] ;# get group index for i particle mov edx, [ebp + nb312_gid] ;# base of gid[] mov edx, [edx + esi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [esp + nb312_vctot] ;# accumulate movhlps xmm6, xmm7 addps xmm7, xmm6 ;# pos 0-1 in xmm7 have the sum now movaps xmm6, xmm7 shufps xmm6, xmm6, 1 addss xmm7, xmm6 ;# add earlier value from mem mov eax, [ebp + nb312_Vc] addss xmm7, [eax + edx*4] ;# move back to mem movss [eax + edx*4], xmm7 ;# accumulate⌨️ 快捷键说明
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