nb_kernel212_ia32_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,141 行 · 第 1/5 页
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2,141 行
movlpd [esp + nb212_fizH1], xmm2 ;# H1-H1 interaction movapd xmm0, [esp + nb212_rinvH1H1] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb212_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb212_rsqH1H1] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq subsd xmm4, [esp + nb212_crf] mulsd xmm0, xmm0 mulsd xmm4, [esp + nb212_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb212_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb212_qqHH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb212_fjxH1] movapd xmm4, [esp + nb212_fjyH1] movapd xmm5, [esp + nb212_fjzH1] mulsd xmm0, [esp + nb212_dxH1H1] mulsd xmm1, [esp + nb212_dyH1H1] mulsd xmm2, [esp + nb212_dzH1H1] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb212_fixH1] addsd xmm1, [esp + nb212_fiyH1] addsd xmm2, [esp + nb212_fizH1] movlpd [esp + nb212_fjxH1], xmm3 movlpd [esp + nb212_fjyH1], xmm4 movlpd [esp + nb212_fjzH1], xmm5 movlpd [esp + nb212_fixH1], xmm0 movlpd [esp + nb212_fiyH1], xmm1 movlpd [esp + nb212_fizH1], xmm2 ;# H1-H2 interaction movapd xmm0, [esp + nb212_rinvH1H2] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb212_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb212_rsqH1H2] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq mulsd xmm0, xmm0 subsd xmm4, [esp + nb212_crf] mulsd xmm4, [esp + nb212_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb212_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb212_qqHH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb212_fjxH2] movapd xmm4, [esp + nb212_fjyH2] movapd xmm5, [esp + nb212_fjzH2] mulsd xmm0, [esp + nb212_dxH1H2] mulsd xmm1, [esp + nb212_dyH1H2] mulsd xmm2, [esp + nb212_dzH1H2] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb212_fixH1] addsd xmm1, [esp + nb212_fiyH1] addsd xmm2, [esp + nb212_fizH1] movlpd [esp + nb212_fjxH2], xmm3 movlpd [esp + nb212_fjyH2], xmm4 movlpd [esp + nb212_fjzH2], xmm5 movlpd [esp + nb212_fixH1], xmm0 movlpd [esp + nb212_fiyH1], xmm1 movlpd [esp + nb212_fizH1], xmm2 ;# H2-O interaction movapd xmm0, [esp + nb212_rinvH2O] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb212_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb212_rsqH2O] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq subsd xmm4, [esp + nb212_crf] mulsd xmm0, xmm0 mulsd xmm4, [esp + nb212_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb212_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb212_qqOH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb212_fjxO] movapd xmm4, [esp + nb212_fjyO] movapd xmm5, [esp + nb212_fjzO] mulsd xmm0, [esp + nb212_dxH2O] mulsd xmm1, [esp + nb212_dyH2O] mulsd xmm2, [esp + nb212_dzH2O] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb212_fixH2] addsd xmm1, [esp + nb212_fiyH2] addsd xmm2, [esp + nb212_fizH2] movlpd [esp + nb212_fjxO], xmm3 movlpd [esp + nb212_fjyO], xmm4 movlpd [esp + nb212_fjzO], xmm5 movlpd [esp + nb212_fixH2], xmm0 movlpd [esp + nb212_fiyH2], xmm1 movlpd [esp + nb212_fizH2], xmm2 ;# H2-H1 interaction movapd xmm0, [esp + nb212_rinvH2H1] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb212_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb212_rsqH2H1] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq subsd xmm4, [esp + nb212_crf] mulsd xmm0, xmm0 mulsd xmm4, [esp + nb212_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb212_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb212_qqHH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm3, [esp + nb212_fjxH1] movapd xmm4, [esp + nb212_fjyH1] movapd xmm5, [esp + nb212_fjzH1] mulsd xmm0, [esp + nb212_dxH2H1] mulsd xmm1, [esp + nb212_dyH2H1] mulsd xmm2, [esp + nb212_dzH2H1] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb212_fixH2] addsd xmm1, [esp + nb212_fiyH2] addsd xmm2, [esp + nb212_fizH2] movlpd [esp + nb212_fjxH1], xmm3 movlpd [esp + nb212_fjyH1], xmm4 movlpd [esp + nb212_fjzH1], xmm5 movlpd [esp + nb212_fixH2], xmm0 movlpd [esp + nb212_fiyH2], xmm1 movlpd [esp + nb212_fizH2], xmm2 ;# H2-H2 interaction movapd xmm0, [esp + nb212_rinvH2H2] movapd xmm7, xmm0 ;# xmm7=rinv movapd xmm5, [esp + nb212_krf] movapd xmm1, xmm0 mulsd xmm5, [esp + nb212_rsqH2H2] ;# xmm5=krsq movapd xmm4, xmm5 addsd xmm4, xmm7 ;# xmm4=r inv+ krsq subsd xmm4, [esp + nb212_crf] mulsd xmm0, xmm0 mulsd xmm4, [esp + nb212_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) mulsd xmm5, [esp + nb212_two] subsd xmm7, xmm5 ;# xmm7=rinv-2*krsq mulsd xmm7, [esp + nb212_qqHH] ;# xmm7 = coul part of fscal addsd xmm6, xmm4 ;# add to local vctot mulsd xmm0, xmm7 ;# fsOH2 movapd xmm1, xmm0 movapd xmm2, xmm0 movapd xmm1, xmm0 movlpd [esp + nb212_vctot], xmm6 movapd xmm2, xmm0 movapd xmm3, [esp + nb212_fjxH2] movapd xmm4, [esp + nb212_fjyH2] movapd xmm5, [esp + nb212_fjzH2] mulsd xmm0, [esp + nb212_dxH2H2] mulsd xmm1, [esp + nb212_dyH2H2] mulsd xmm2, [esp + nb212_dzH2H2] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 addsd xmm0, [esp + nb212_fixH2] addsd xmm1, [esp + nb212_fiyH2] addsd xmm2, [esp + nb212_fizH2] movlpd [esp + nb212_fjxH2], xmm3 movlpd [esp + nb212_fjyH2], xmm4 movlpd [esp + nb212_fjzH2], xmm5 movlpd [esp + nb212_fixH2], xmm0 movlpd [esp + nb212_fiyH2], xmm1 movlpd [esp + nb212_fizH2], xmm2 mov edi, [ebp + nb212_faction] ;# Did all interactions - now update j forces movlpd xmm0, [edi + eax*8] movlpd xmm1, [edi + eax*8 + 8] movlpd xmm2, [edi + eax*8 + 16] movlpd xmm3, [edi + eax*8 + 24] movlpd xmm4, [edi + eax*8 + 32] movlpd xmm5, [edi + eax*8 + 40] movlpd xmm6, [edi + eax*8 + 48] movlpd xmm7, [edi + eax*8 + 56] addsd xmm0, [esp + nb212_fjxO] addsd xmm1, [esp + nb212_fjyO] addsd xmm2, [esp + nb212_fjzO] addsd xmm3, [esp + nb212_fjxH1] addsd xmm4, [esp + nb212_fjyH1] addsd xmm5, [esp + nb212_fjzH1] addsd xmm6, [esp + nb212_fjxH2] addsd xmm7, [esp + nb212_fjyH2] movlpd [edi + eax*8], xmm0 movlpd [edi + eax*8 + 8], xmm1 movlpd [edi + eax*8 + 16], xmm2 movlpd [edi + eax*8 + 24], xmm3 movlpd [edi + eax*8 + 32], xmm4 movlpd [edi + eax*8 + 40], xmm5 movlpd [edi + eax*8 + 48], xmm6 movlpd [edi + eax*8 + 56], xmm7 movlpd xmm0, [edi + eax*8 + 64] addsd xmm0, [esp + nb212_fjzH2] movlpd [edi + eax*8 + 64], xmm0 .nb212_updateouterdata: mov ecx, [esp + nb212_ii3] mov edi, [ebp + nb212_faction] mov esi, [ebp + nb212_fshift] mov edx, [esp + nb212_is3] ;# accumulate Oi forces in xmm0, xmm1, xmm2 movapd xmm0, [esp + nb212_fixO] movapd xmm1, [esp + nb212_fiyO] movapd xmm2, [esp + nb212_fizO] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 movapd xmm3, xmm0 movapd xmm4, xmm1 movapd xmm5, xmm2 ;# increment i force movsd xmm3, [edi + ecx*8] movsd xmm4, [edi + ecx*8 + 8] movsd xmm5, [edi + ecx*8 + 16] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movsd [edi + ecx*8], xmm3 movsd [edi + ecx*8 + 8], xmm4 movsd [edi + ecx*8 + 16], xmm5 ;# accumulate force in xmm6/xmm7 for fshift movapd xmm6, xmm0 movsd xmm7, xmm2 unpcklpd xmm6, xmm1 ;# accumulate H1i forces in xmm0, xmm1, xmm2 movapd xmm0, [esp + nb212_fixH1] movapd xmm1, [esp + nb212_fiyH1] movapd xmm2, [esp + nb212_fizH1] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 ;# increment i force movsd xmm3, [edi + ecx*8 + 24] movsd xmm4, [edi + ecx*8 + 32] movsd xmm5, [edi + ecx*8 + 40] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movsd [edi + ecx*8 + 24], xmm3 movsd [edi + ecx*8 + 32], xmm4 movsd [edi + ecx*8 + 40], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addsd xmm7, xmm2 unpcklpd xmm0, xmm1 addpd xmm6, xmm0 ;# accumulate H2i forces in xmm0, xmm1, xmm2 movapd xmm0, [esp + nb212_fixH2] movapd xmm1, [esp + nb212_fiyH2] movapd xmm2, [esp + nb212_fizH2] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 movapd xmm3, xmm0 movapd xmm4, xmm1 movapd xmm5, xmm2 ;# increment i force movsd xmm3, [edi + ecx*8 + 48] movsd xmm4, [edi + ecx*8 + 56] movsd xmm5, [edi + ecx*8 + 64] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movsd [edi + ecx*8 + 48], xmm3 movsd [edi + ecx*8 + 56], xmm4 movsd [edi + ecx*8 + 64], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addsd xmm7, xmm2 unpcklpd xmm0, xmm1 addpd xmm6, xmm0 ;# increment fshift force movlpd xmm3, [esi + edx*8] movhpd xmm3, [esi + edx*8 + 8] movsd xmm4, [esi + edx*8 + 16] addpd xmm3, xmm6 addsd xmm4, xmm7 movlpd [esi + edx*8], xmm3 movhpd [esi + edx*8 + 8], xmm3 movsd [esi + edx*8 + 16], xmm4 ;# get n from stack mov esi, [esp + nb212_n] ;# get group index for i particle mov edx, [ebp + nb212_gid] ;# base of gid[] mov edx, [edx + esi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movapd xmm7, [esp + nb212_vctot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb212_Vc] addsd xmm7, [eax + edx*8] ;# move back to mem movsd [eax + edx*8], xmm7 ;# accumulate total lj energy and update it movapd xmm7, [esp + nb212_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb212_Vvdw] addsd xmm7, [eax + edx*8] ;# move back to mem movsd [eax + edx*8], xmm7 ;# finish if last mov ecx, [esp + nb212_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb212_outerend ;# not last, iterate outer loop once more! mov [esp + nb212_n], esi jmp .nb212_outer.nb212_outerend: ;# check if more outer neighborlists remain mov ecx, [esp + nb212_nri] ;# esi already loaded with n above sub ecx, esi jz .nb212_end ;# non-zero, do one more workunit jmp .nb212_threadloop.nb212_end: emms mov eax, [esp + nb212_nouter] mov ebx, [esp + nb212_ninner] mov ecx, [ebp + nb212_outeriter] mov edx, [ebp + nb212_inneriter] mov [ecx], eax mov [edx], ebx mov eax, [esp + nb212_salign] add esp, eax add esp, 1560 pop edi pop esi pop edx pop ecx pop ebx pop eax leave ret .globl nb_kernel212nf_ia32_sse2.globl _nb_kernel212nf_ia32_sse2nb_kernel212nf_ia32_sse2: _nb_kernel212nf_ia32_sse2: .equiv nb212nf_p_nri, 8.equiv nb212nf_iinr, 12.equiv nb212nf_jindex, 16.equiv nb212nf_jjnr, 20.equiv nb212nf_shift, 24.equiv nb212nf_shiftvec, 28.equiv nb212nf_fshift, 32.equiv nb212nf_gid, 36.equiv nb212nf_pos, 40.equiv nb212nf_faction, 44.equiv nb212nf_charge, 48.equiv nb212nf_p_facel, 52.equiv n⌨️ 快捷键说明
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