nb_kernel313_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,372 行 · 第 1/5 页
S
2,372 行
movaps [esp + nb313_dzO], xmm6 ;# square it mulps xmm4,xmm4 mulps xmm5,xmm5 mulps xmm6,xmm6 addps xmm4, xmm5 addps xmm4, xmm6 movaps xmm7, xmm4 ;# rsqO in xmm7 ;# move ixH1-izH1 to xmm4-xmm6 movaps xmm4, [esp + nb313_ixH1] movaps xmm5, [esp + nb313_iyH1] movaps xmm6, [esp + nb313_izH1] ;# calc dr subps xmm4, xmm0 subps xmm5, xmm1 subps xmm6, xmm2 ;# store dr movaps [esp + nb313_dxH1], xmm4 movaps [esp + nb313_dyH1], xmm5 movaps [esp + nb313_dzH1], xmm6 ;# square it mulps xmm4,xmm4 mulps xmm5,xmm5 mulps xmm6,xmm6 addps xmm6, xmm5 addps xmm6, xmm4 ;# rsqH1 in xmm6 ;# move ixH2-izH2 to xmm3-xmm5 movaps xmm3, [esp + nb313_ixH2] movaps xmm4, [esp + nb313_iyH2] movaps xmm5, [esp + nb313_izH2] ;# calc dr subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 ;# store dr movaps [esp + nb313_dxH2], xmm3 movaps [esp + nb313_dyH2], xmm4 movaps [esp + nb313_dzH2], xmm5 ;# square it mulps xmm3,xmm3 mulps xmm4,xmm4 mulps xmm5,xmm5 addps xmm5, xmm4 addps xmm5, xmm3 ;# move ixM-izM to xmm2-xmm4 movaps xmm3, [esp + nb313_iyM] movaps xmm4, [esp + nb313_izM] subps xmm3, xmm1 subps xmm4, xmm2 movaps xmm2, [esp + nb313_ixM] subps xmm2, xmm0 ;# store dr movaps [esp + nb313_dxM], xmm2 movaps [esp + nb313_dyM], xmm3 movaps [esp + nb313_dzM], xmm4 ;# square it mulps xmm2,xmm2 mulps xmm3,xmm3 mulps xmm4,xmm4 addps xmm4, xmm3 addps xmm4, xmm2 ;# rsqM in xmm4, rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 ;# rsqH1 - seed in xmm2 rsqrtps xmm2, xmm6 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm0, [esp + nb313_three] mulps xmm2, xmm6 ;# rsq*lu*lu subps xmm0, xmm2 ;# constant 30-rsq*lu*lu mulps xmm0, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm0, [esp + nb313_half] movaps [esp + nb313_rinvH1], xmm0 ;# rinvH1 in xmm4 mulps xmm6, xmm0 movaps [esp + nb313_rH1], xmm6 ;# rsqH2 - seed to xmm2 rsqrtps xmm2, xmm5 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm0, [esp + nb313_three] mulps xmm2, xmm5 ;# rsq*lu*lu subps xmm0, xmm2 ;# constant 30-rsq*lu*lu mulps xmm0, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm0, [esp + nb313_half] movaps [esp + nb313_rinvH2], xmm0 ;# rinvH2 in xmm4 mulps xmm5, xmm0 movaps [esp + nb313_rH2], xmm5 ;# rsqM - seed to xmm2 rsqrtps xmm2, xmm4 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm0, [esp + nb313_three] mulps xmm2, xmm4 ;# rsq*lu*lu subps xmm0, xmm2 ;# constant 30-rsq*lu*lu mulps xmm0, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm0, [esp + nb313_half] movaps [esp + nb313_rinvM], xmm0 ;# rinvM in xmm5 mulps xmm4, xmm0 movaps [esp + nb313_rM], xmm4 ;# Do the O LJ-only interaction directly. rcpps xmm2, xmm7 movaps xmm1, [esp + nb313_two] mulps xmm7, xmm2 subps xmm1, xmm7 mulps xmm2, xmm1 ;# rinvsq movaps xmm0, xmm2 mulps xmm0, xmm2 ;# r4 mulps xmm0, xmm2 ;# r6 movaps xmm1, xmm0 mulps xmm1, xmm1 ;# r12 mulps xmm0, [esp + nb313_c6] mulps xmm1, [esp + nb313_c12] movaps xmm3, xmm1 subps xmm3, xmm0 ;# Vvdw12-Vvdw6 addps xmm3, [esp + nb313_Vvdwtot] movaps [esp + nb313_Vvdwtot], xmm3 mulps xmm0, [esp + nb313_six] mulps xmm1, [esp + nb313_twelve] subps xmm1, xmm0 mulps xmm1, xmm2 ;# fscal movaps xmm3, [esp + nb313_dxO] movaps xmm4, [esp + nb313_dyO] movaps xmm5, [esp + nb313_dzO] mulps xmm3, xmm1 mulps xmm4, xmm1 mulps xmm5, xmm1 ;# tx in xmm3-xmm5 ;# update O forces movaps xmm0, [esp + nb313_fixO] movaps xmm1, [esp + nb313_fiyO] movaps xmm2, [esp + nb313_fizO] addps xmm0, xmm3 addps xmm1, xmm4 addps xmm2, xmm5 movaps [esp + nb313_fixO], xmm0 movaps [esp + nb313_fiyO], xmm1 movaps [esp + nb313_fizO], xmm2 ;# update j forces with water O movaps [esp + nb313_fjx], xmm3 movaps [esp + nb313_fjy], xmm4 movaps [esp + nb313_fjz], xmm5 ;# Do H1 interaction mov esi, [ebp + nb313_VFtab] movaps xmm7, [esp + nb313_rH1] mulps xmm7, [esp + nb313_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 movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 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 mulps xmm7, [esp + nb313_two] ;# two*Heps2 movaps xmm0, [esp + nb313_qqH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV mulps xmm7, xmm0 ;# fijC=FF*qq ;# at this point mm5 contains vcoul and xmm7 fijC ;# increment vcoul xorps xmm4, xmm4 addps xmm5, [esp + nb313_vctot] mulps xmm7, [esp + nb313_rinvH1] movaps [esp + nb313_vctot], xmm5 mulps xmm7, [esp + nb313_tsc] subps xmm4, xmm7 movaps xmm0, [esp + nb313_dxH1] movaps xmm1, [esp + nb313_dyH1] movaps xmm2, [esp + nb313_dzH1] mulps xmm0, xmm4 mulps xmm1, xmm4 mulps xmm2, xmm4 ;# update H1 forces movaps xmm3, [esp + nb313_fixH1] movaps xmm4, [esp + nb313_fiyH1] movaps xmm7, [esp + nb313_fizH1] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm7, xmm2 movaps [esp + nb313_fixH1], xmm3 movaps [esp + nb313_fiyH1], xmm4 movaps [esp + nb313_fizH1], xmm7 ;# update j forces with water H1 addps xmm0, [esp + nb313_fjx] addps xmm1, [esp + nb313_fjy] addps xmm2, [esp + nb313_fjz] movaps [esp + nb313_fjx], xmm0 movaps [esp + nb313_fjy], xmm1 movaps [esp + nb313_fjz], xmm2 ;# Done with H1, do H2 interactions movaps xmm7, [esp + nb313_rH2] mulps xmm7, [esp + nb313_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 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 ;# shuffle 10001000 shufps xmm5, xmm7, 221 ;# shuffle 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 ;# shuf 10001000 shufps xmm7, xmm3, 221 ;# shuf 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 + nb313_two] ;# two*Heps2 movaps xmm0, [esp + nb313_qqH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV mulps xmm7, xmm0 ;# fijC=FF*qq ;# at this point mm5 contains vcoul and xmm0 fijC ;# increment vcoul xorps xmm4, xmm4 addps xmm5, [esp + nb313_vctot] mulps xmm7, [esp + nb313_rinvH2] movaps [esp + nb313_vctot], xmm5 mulps xmm7, [esp + nb313_tsc] subps xmm4, xmm7 movaps xmm0, [esp + nb313_dxH2] movaps xmm1, [esp + nb313_dyH2] movaps xmm2, [esp + nb313_dzH2] mulps xmm0, xmm4 mulps xmm1, xmm4 mulps xmm2, xmm4 movd eax, mm0 movd ebx, mm1 movd ecx, mm2 movd edx, mm3 ;# update H2 forces movaps xmm3, [esp + nb313_fixH2] movaps xmm4, [esp + nb313_fiyH2] movaps xmm7, [esp + nb313_fizH2] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm7, xmm2 movaps [esp + nb313_fixH2], xmm3 movaps [esp + nb313_fiyH2], xmm4 movaps [esp + nb313_fizH2], xmm7 addps xmm0, [esp + nb313_fjx] addps xmm1, [esp + nb313_fjy] addps xmm2, [esp + nb313_fjz] movaps [esp + nb313_fjx], xmm0 movaps [esp + nb313_fjy], xmm1 movaps [esp + nb313_fjz], xmm2 ;# Done with H2, do M interactions movaps xmm7, [esp + nb313_rM] mulps xmm7, [esp + nb313_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 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 mulps xmm7, [esp + nb313_two] ;# two*Heps2 movaps xmm0, [esp + nb313_qqM] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV mulps xmm7, xmm0 ;# fijC=FF*qq ;# at this point mm5 contains vcoul and xmm0 fijC ;# increment vcoul xorps xmm4, xmm4 addps xmm5, [esp + nb313_vctot] mulps xmm7, [esp + nb313_rinvM] movaps [esp + nb313_vctot], xmm5 mulps xmm7, [esp + nb313_tsc] subps xmm4, xmm7 movaps xmm0, [esp + nb313_dxM] movaps xmm1, [esp + nb313_dyM] movaps xmm2, [esp + nb313_dzM] mulps xmm0, xmm4 mulps xmm1, xmm4 mulps xmm2, xmm4 movd eax, mm0 movd ebx, mm1 movd ecx, mm2 movd edx, mm3 ;# update M forces movaps xmm3, [esp + nb313_fixM] movaps xmm4, [esp + nb313_fiyM] movaps xmm7, [esp + nb313_fizM] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm7, xmm2 movaps [esp + nb313_fixM], xmm3 movaps [esp + nb313_fiyM], xmm4 movaps [esp + nb313_fizM], xmm7 mov edi, [ebp + nb313_faction] ;# update j forces from stored values addps xmm0, [esp + nb313_fjx] addps xmm1, [esp + nb313_fjy] addps xmm2, [esp + nb313_fjz] movlps xmm4, [edi + eax*4] movlps xmm7, [edi + ecx*4] movhps xmm4, [edi + ebx*4] movhps xmm7, [edi + edx*4] movd eax, mm0 movd ebx, mm1 movd ecx, mm2 movd edx, mm3 movaps xmm3, xmm4 shufps xmm3, xmm7, 136 ;# constant 10001000 shufps xmm4, xmm7, 221 ;# constant 11011101 ;# xmm3 has fjx, xmm4 has fjy subps xmm3, xmm0 subps xmm4, xmm1 ;# unpack them back for storing movaps xmm7, xmm3 unpcklps xmm7, xmm4 unpckhps xmm3, xmm4 movlps [edi + eax*4], xmm7 movlps [edi + ecx*4], xmm3 movhps [edi + ebx*4], xmm7 movhps [edi + edx*4], xmm3 ;# finally z forces movss xmm0, [edi + eax*4 + 8] movss xmm1, [edi + ebx*4 + 8] movss xmm3, [edi + ecx*4 + 8] movss xmm4, [edi + edx*4 + 8] subss xmm0, xmm2 shufps xmm2, xmm2, 229 ;# constant 11100101 subss xmm1, xmm2 shufps xmm2, xmm2, 234 ;# constant 11101010 subss xmm3, xmm2 shufps xmm2, xmm2, 255 ;# constant 11111111 subss xmm4, xmm2 movss [edi + eax*4 + 8], xmm0⌨️ 快捷键说明
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