nb_kernel111_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,712 行 · 第 1/4 页
S
1,712 行
movaps [esp + nb111nf_iyH1], xmm1 movaps [esp + nb111nf_izH1], xmm2 movaps [esp + nb111nf_ixH2], xmm3 movaps [esp + nb111nf_iyH2], xmm4 movaps [esp + nb111nf_izH2], xmm5 ;# clear vctot and Vvdwtot xorps xmm4, xmm4 movaps [esp + nb111nf_vctot], xmm4 movaps [esp + nb111nf_Vvdwtot], xmm4 mov eax, [ebp + nb111nf_jindex] mov ecx, [eax + esi*4] ;# jindex[n] mov edx, [eax + esi*4 + 4] ;# jindex[n+1] sub edx, ecx ;# number of innerloop atoms mov esi, [ebp + nb111nf_pos] mov eax, [ebp + nb111nf_jjnr] shl ecx, 2 add eax, ecx mov [esp + nb111nf_innerjjnr], eax ;# pointer to jjnr[nj0] mov ecx, edx sub edx, 4 add ecx, [esp + nb111nf_ninner] mov [esp + nb111nf_ninner], ecx add edx, 0 mov [esp + nb111nf_innerk], edx ;# number of innerloop atoms jge .nb111nf_unroll_loop jmp .nb111nf_odd_inner.nb111nf_unroll_loop: ;# quad-unroll innerloop here mov edx, [esp + nb111nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [edx] mov ebx, [edx + 4] mov ecx, [edx + 8] mov edx, [edx + 12] ;# eax-edx=jnr1-4 add dword ptr [esp + nb111nf_innerjjnr], 16 ;# advance pointer (unrolled 4) mov esi, [ebp + nb111nf_charge] ;# base of charge[] movss xmm3, [esi + eax*4] movss xmm4, [esi + ecx*4] movss xmm6, [esi + ebx*4] movss xmm7, [esi + edx*4] shufps xmm3, xmm6, 0 shufps xmm4, xmm7, 0 shufps xmm3, xmm4, 136 ;# constant 10001000 ;# all charges in xmm3 movaps xmm4, xmm3 ;# and in xmm4 mulps xmm3, [esp + nb111nf_iqO] mulps xmm4, [esp + nb111nf_iqH] movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx movd mm2, ecx movd mm3, edx movaps [esp + nb111nf_qqO], xmm3 movaps [esp + nb111nf_qqH], xmm4 mov esi, [ebp + nb111nf_type] mov eax, [esi + eax*4] mov ebx, [esi + ebx*4] mov ecx, [esi + ecx*4] mov edx, [esi + edx*4] mov esi, [ebp + nb111nf_vdwparam] shl eax, 1 shl ebx, 1 shl ecx, 1 shl edx, 1 mov edi, [esp + nb111nf_ntia] add eax, edi add ebx, edi add ecx, edi add edx, edi movlps xmm6, [esi + eax*4] movlps xmm7, [esi + ecx*4] movhps xmm6, [esi + ebx*4] movhps xmm7, [esi + edx*4] movaps xmm4, xmm6 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm6, xmm7, 221 ;# constant 11011101 movd eax, mm0 movd ebx, mm1 movd ecx, mm2 movd edx, mm3 movaps [esp + nb111nf_c6], xmm4 movaps [esp + nb111nf_c12], xmm6 mov esi, [ebp + nb111nf_pos] ;# base of pos[] lea eax, [eax + eax*2] ;# replace jnr with j3 lea ebx, [ebx + ebx*2] lea ecx, [ecx + ecx*2] ;# replace jnr with j3 lea edx, [edx + edx*2] ;# move four coordinates to xmm0-xmm2 movlps xmm4, [esi + eax*4] movlps xmm5, [esi + ecx*4] movss xmm2, [esi + eax*4 + 8] movss xmm6, [esi + ecx*4 + 8] movhps xmm4, [esi + ebx*4] movhps xmm5, [esi + edx*4] movss xmm0, [esi + ebx*4 + 8] movss xmm1, [esi + edx*4 + 8] shufps xmm2, xmm0, 0 shufps xmm6, xmm1, 0 movaps xmm0, xmm4 movaps xmm1, xmm4 shufps xmm2, xmm6, 136 ;# constant 10001000 shufps xmm0, xmm5, 136 ;# constant 10001000 shufps xmm1, xmm5, 221 ;# constant 11011101 ;# move ixO-izO to xmm4-xmm6 movaps xmm4, [esp + nb111nf_ixO] movaps xmm5, [esp + nb111nf_iyO] movaps xmm6, [esp + nb111nf_izO] ;# calc dr subps xmm4, xmm0 subps xmm5, xmm1 subps xmm6, xmm2 ;# 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 + nb111nf_ixH1] movaps xmm5, [esp + nb111nf_iyH1] movaps xmm6, [esp + nb111nf_izH1] ;# calc dr subps xmm4, xmm0 subps xmm5, xmm1 subps xmm6, xmm2 ;# 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 + nb111nf_ixH2] movaps xmm4, [esp + nb111nf_iyH2] movaps xmm5, [esp + nb111nf_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 in xmm2 rsqrtps xmm2, xmm7 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb111nf_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 + nb111nf_half] movaps xmm7, xmm4 ;# rinvO in xmm7 ;# rsqH1 - seed in xmm2 rsqrtps xmm2, xmm6 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb111nf_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 + nb111nf_half] movaps xmm6, xmm4 ;# rinvH1 in xmm6 ;# rsqH2 - seed in xmm2 rsqrtps xmm2, xmm5 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [esp + nb111nf_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 + nb111nf_half] movaps xmm5, xmm4 ;# rinvH2 in xmm5 ;# do O interactions movaps xmm4, xmm7 mulps xmm4, xmm4 ;# xmm7=rinv, xmm4=rinvsq movaps xmm1, xmm4 mulps xmm1, xmm4 mulps xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm7, [esp + nb111nf_qqO] ;# xmm7=vcoul mulps xmm1, [esp + nb111nf_c6] mulps xmm2, [esp + nb111nf_c12] movaps xmm3, xmm2 subps xmm3, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm3, [esp + nb111nf_Vvdwtot] addps xmm7, [esp + nb111nf_vctot] movaps [esp + nb111nf_Vvdwtot], xmm3 movaps [esp + nb111nf_vctot], xmm7 ;# H1 & H2 interactions addps xmm6, xmm5 ;# add H2 rinv mulps xmm6, [esp + nb111nf_qqH] ;# xmm6=vcoul addps xmm6, [esp + nb111nf_vctot] movaps [esp + nb111nf_vctot], xmm6 ;# should we do one more iteration? sub dword ptr [esp + nb111nf_innerk], 4 jl .nb111nf_odd_inner jmp .nb111nf_unroll_loop.nb111nf_odd_inner: add dword ptr [esp + nb111nf_innerk], 4 jnz .nb111nf_odd_loop jmp .nb111nf_updateouterdata.nb111nf_odd_loop: mov edx, [esp + nb111nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [edx] add dword ptr [esp + nb111nf_innerjjnr], 4 xorps xmm4, xmm4 movss xmm4, [esp + nb111nf_iqO] mov esi, [ebp + nb111nf_charge] movhps xmm4, [esp + nb111nf_iqH] movss xmm3, [esi + eax*4] ;# charge in xmm3 shufps xmm3, xmm3, 0 mulps xmm3, xmm4 movaps [esp + nb111nf_qqO], xmm3 ;# use oxygen qq for storage xorps xmm6, xmm6 mov esi, [ebp + nb111nf_type] mov ebx, [esi + eax*4] mov esi, [ebp + nb111nf_vdwparam] shl ebx, 1 add ebx, [esp + nb111nf_ntia] movlps xmm6, [esi + ebx*4] movaps xmm7, xmm6 shufps xmm6, xmm6, 252 ;# constant 11111100 shufps xmm7, xmm7, 253 ;# constant 11111101 movaps [esp + nb111nf_c6], xmm6 movaps [esp + nb111nf_c12], xmm7 mov esi, [ebp + nb111nf_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 + nb111nf_ixO] movss xmm4, [esp + nb111nf_iyO] movss xmm5, [esp + nb111nf_izO] movlps xmm6, [esp + nb111nf_ixH1] movlps xmm7, [esp + nb111nf_ixH2] unpcklps xmm6, xmm7 movlhps xmm3, xmm6 movlps xmm6, [esp + nb111nf_iyH1] movlps xmm7, [esp + nb111nf_iyH2] unpcklps xmm6, xmm7 movlhps xmm4, xmm6 movlps xmm6, [esp + nb111nf_izH1] movlps xmm7, [esp + nb111nf_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 + nb111nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [esp + nb111nf_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 movaps xmm4, xmm0 mulps xmm4, xmm4 ;# xmm4=rinvsq movaps xmm1, xmm4 mulss xmm1, xmm4 movaps xmm3, [esp + nb111nf_qqO] mulss xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulss xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm3, xmm0 ;# xmm3=vcoul mulps xmm1, [esp + nb111nf_c6] mulps xmm2, [esp + nb111nf_c12] movaps xmm5, xmm2 subss xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm5, [esp + nb111nf_Vvdwtot] addps xmm3, [esp + nb111nf_vctot] movaps [esp + nb111nf_vctot], xmm3 movaps [esp + nb111nf_Vvdwtot], xmm5 dec dword ptr [esp + nb111nf_innerk] jz .nb111nf_updateouterdata jmp .nb111nf_odd_loop.nb111nf_updateouterdata: ;# get n from stack mov esi, [esp + nb111nf_n] ;# get group index for i particle mov edx, [ebp + nb111nf_gid] ;# base of gid[] mov edx, [edx + esi*4] ;# ggid=gid[n] movaps xmm7, [esp + nb111nf_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 + nb111nf_Vc] addss xmm7, [eax + edx*4] ;# move back to mem movss [eax + edx*4], xmm7 ;# accumulate total lj energy and update it movaps xmm7, [esp + nb111nf_Vvdwtot] ;# 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 + nb111nf_Vvdw] addss xmm7, [eax + edx*4] ;# move back to mem movss [eax + edx*4], xmm7 ;# finish if last mov ecx, [esp + nb111nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jecxz .nb111nf_outerend ;# not last, iterate outer loop once more! mov [esp + nb111nf_n], esi jmp .nb111nf_outer.nb111nf_outerend: ;# check if more outer neighborlists remain mov ecx, [esp + nb111nf_nri] ;# esi already loaded with n above sub ecx, esi jecxz .nb111nf_end ;# non-zero, do one more workunit jmp .nb111nf_threadloop.nb111nf_end: emms mov eax, [esp + nb111nf_nouter] mov ebx, [esp + nb111nf_ninner] mov ecx, [ebp + nb111nf_outeriter] mov edx, [ebp + nb111nf_inneriter] mov [ecx], eax mov [edx], ebx mov eax, [esp + nb111nf_salign] add esp, eax add esp, 348 pop edi pop esi pop edx pop ecx pop ebx pop eax leave ret⌨️ 快捷键说明
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