nb_kernel110_ia32_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,532 行 · 第 1/3 页
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cmpxchg [esi], ebx ;# write nn1 to *counter, ;# if it hasnt changed. ;# or reread *counter to eax. pause ;# -> better p4 performance jnz .nb110nf_spinlock ;# if(nn1>nri) nn1=nri mov ecx, [esp + nb110nf_nri] mov edx, ecx sub ecx, ebx cmovle ebx, edx ;# if(nn1>nri) nn1=nri ;# Cleared the spinlock if we got here. ;# eax contains nn0, ebx contains nn1. mov [esp + nb110nf_n], eax mov [esp + nb110nf_nn1], ebx sub ebx, eax ;# calc number of outer lists mov esi, eax ;# copy n to esi jg .nb110nf_outerstart jmp .nb110nf_end.nb110nf_outerstart: ;# ebx contains number of outer iterations add ebx, [esp + nb110nf_nouter] mov [esp + nb110nf_nouter], ebx.nb110nf_outer: mov eax, [ebp + nb110nf_shift] ;# eax = pointer into shift[] mov ebx, [eax+esi*4] ;# ebx=shift[n] lea ebx, [ebx + ebx*2] ;# ebx=3*is mov [esp + nb110nf_is3],ebx ;# store is3 mov eax, [ebp + nb110nf_shiftvec] ;# eax = base of shiftvec[] movss xmm0, [eax + ebx*4] movss xmm1, [eax + ebx*4 + 4] movss xmm2, [eax + ebx*4 + 8] mov ecx, [ebp + nb110nf_iinr] ;# ecx = pointer into iinr[] mov ebx, [ecx +esi*4] ;# ebx =ii mov edx, [ebp + nb110nf_charge] movss xmm3, [edx + ebx*4] mulss xmm3, [esp + nb110nf_facel] shufps xmm3, xmm3, 0 mov edx, [ebp + nb110nf_type] mov edx, [edx + ebx*4] imul edx, [esp + nb110nf_ntype] shl edx, 1 mov [esp + nb110nf_ntia], edx lea ebx, [ebx + ebx*2] ;# ebx = 3*ii=ii3 mov eax, [ebp + nb110nf_pos] ;# eax = base of pos[] addss xmm0, [eax + ebx*4] addss xmm1, [eax + ebx*4 + 4] addss xmm2, [eax + ebx*4 + 8] movaps [esp + nb110nf_iq], xmm3 shufps xmm0, xmm0, 0 shufps xmm1, xmm1, 0 shufps xmm2, xmm2, 0 movaps [esp + nb110nf_ix], xmm0 movaps [esp + nb110nf_iy], xmm1 movaps [esp + nb110nf_iz], xmm2 mov [esp + nb110nf_ii3], ebx ;# clear vctot and i forces xorps xmm4, xmm4 movaps [esp + nb110nf_vctot], xmm4 movaps [esp + nb110nf_Vvdwtot], xmm4 mov eax, [ebp + nb110nf_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 + nb110nf_pos] mov eax, [ebp + nb110nf_jjnr] shl ecx, 2 add eax, ecx mov [esp + nb110nf_innerjjnr], eax ;# pointer to jjnr[nj0] mov ecx, edx sub edx, 4 add ecx, [esp + nb110nf_ninner] mov [esp + nb110nf_ninner], ecx add edx, 0 mov [esp + nb110nf_innerk], edx ;# number of innerloop atoms jge .nb110nf_unroll_loop jmp .nb110nf_finish_inner.nb110nf_unroll_loop: ;# quad-unroll innerloop here mov edx, [esp + nb110nf_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 + nb110nf_innerjjnr], 16 ;# advance pointer (unrolled 4) mov esi, [ebp + nb110nf_charge] ;# base of charge[] movss xmm3, [esi + eax*4] movss xmm4, [esi + ecx*4] movss xmm6, [esi + ebx*4] movss xmm7, [esi + edx*4] movaps xmm2, [esp + nb110nf_iq] shufps xmm3, xmm6, 0 shufps xmm4, xmm7, 0 shufps xmm3, xmm4, 136 ;# constant 10001000 ;# all charges in xmm3 movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx movd mm2, ecx movd mm3, edx mov esi, [ebp + nb110nf_type] mov eax, [esi + eax*4] mov ebx, [esi + ebx*4] mov ecx, [esi + ecx*4] mov edx, [esi + edx*4] mov esi, [ebp + nb110nf_vdwparam] shl eax, 1 shl ebx, 1 shl ecx, 1 shl edx, 1 mov edi, [esp + nb110nf_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 + nb110nf_c6], xmm4 movaps [esp + nb110nf_c12], xmm6 mov esi, [ebp + nb110nf_pos] ;# base of pos[] lea eax, [eax + eax*2] ;# replace jnr with j3 lea ebx, [ebx + ebx*2] mulps xmm3, xmm2 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 ix-iz to xmm4-xmm6 movaps xmm4, [esp + nb110nf_ix] movaps xmm5, [esp + nb110nf_iy] movaps xmm6, [esp + nb110nf_iz] ;# 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 ;# rsq in xmm4 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [esp + nb110nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [esp + nb110nf_half] subps xmm1, xmm5 ;# constant 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv movaps xmm4, xmm0 mulps xmm4, xmm4 ;# xmm4=rinvsq movaps xmm1, xmm4 mulps xmm1, xmm4 mulps xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm3, xmm0 ;# xmm3=vcoul mulps xmm1, [esp + nb110nf_c6] mulps xmm2, [esp + nb110nf_c12] movaps xmm5, xmm2 subps xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm5, [esp + nb110nf_Vvdwtot] addps xmm3, [esp + nb110nf_vctot] movaps [esp + nb110nf_vctot], xmm3 movaps [esp + nb110nf_Vvdwtot], xmm5 ;# should we do one more iteration? sub dword ptr [esp + nb110nf_innerk], 4 jl .nb110nf_finish_inner jmp .nb110nf_unroll_loop.nb110nf_finish_inner: ;# check if at least two particles remain add dword ptr [esp + nb110nf_innerk], 4 mov edx, [esp + nb110nf_innerk] and edx, 2 jnz .nb110nf_dopair jmp .nb110nf_checksingle.nb110nf_dopair: mov esi, [ebp + nb110nf_charge] mov ecx, [esp + nb110nf_innerjjnr] mov eax, [ecx] mov ebx, [ecx + 4] add dword ptr [esp + nb110nf_innerjjnr], 8 xorps xmm3, xmm3 movss xmm3, [esi + eax*4] movss xmm6, [esi + ebx*4] shufps xmm3, xmm6, 12 ;# constant 00001100 shufps xmm3, xmm3, 88 ;# constant 01011000 ;# xmm3(0,1) has the charges mov esi, [ebp + nb110nf_type] mov ecx, eax mov edx, ebx mov ecx, [esi + ecx*4] mov edx, [esi + edx*4] mov esi, [ebp + nb110nf_vdwparam] shl ecx, 1 shl edx, 1 mov edi, [esp + nb110nf_ntia] add ecx, edi add edx, edi movlps xmm6, [esi + ecx*4] movhps xmm6, [esi + edx*4] mov edi, [ebp + nb110nf_pos] xorps xmm7,xmm7 movaps xmm4, xmm6 shufps xmm4, xmm4, 8 ;# constant 00001000 shufps xmm6, xmm6, 13 ;# constant 00001101 movlhps xmm4, xmm7 movlhps xmm6, xmm7 movaps [esp + nb110nf_c6], xmm4 movaps [esp + nb110nf_c12], xmm6 lea eax, [eax + eax*2] lea ebx, [ebx + ebx*2] ;# move coordinates to xmm0-xmm2 movlps xmm1, [edi + eax*4] movss xmm2, [edi + eax*4 + 8] movhps xmm1, [edi + ebx*4] movss xmm0, [edi + ebx*4 + 8] mulps xmm3, [esp + nb110nf_iq] movlhps xmm3, xmm7 shufps xmm2, xmm0, 0 movaps xmm0, xmm1 shufps xmm2, xmm2, 136 ;# constant 10001000 shufps xmm0, xmm0, 136 ;# constant 10001000 shufps xmm1, xmm1, 221 ;# constant 11011101 ;# move ix-iz to xmm4-xmm6 xorps xmm7, xmm7 movaps xmm4, [esp + nb110nf_ix] movaps xmm5, [esp + nb110nf_iy] movaps xmm6, [esp + nb110nf_iz] ;# 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 ;# rsq in xmm4 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [esp + nb110nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [esp + nb110nf_half] subps xmm1, xmm5 ;# constant 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv movaps xmm4, xmm0 mulps xmm4, xmm4 ;# xmm4=rinvsq movaps xmm1, xmm4 mulps xmm1, xmm4 mulps xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm3, xmm0 ;# xmm3=vcoul mulps xmm1, [esp + nb110nf_c6] mulps xmm2, [esp + nb110nf_c12] movaps xmm5, xmm2 subps xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm5, [esp + nb110nf_Vvdwtot] addps xmm3, [esp + nb110nf_vctot] movaps [esp + nb110nf_vctot], xmm3 movaps [esp + nb110nf_Vvdwtot], xmm5.nb110nf_checksingle: mov edx, [esp + nb110nf_innerk] and edx, 1 jnz .nb110nf_dosingle jmp .nb110nf_updateouterdata.nb110nf_dosingle: mov esi, [ebp + nb110nf_charge] mov edi, [ebp + nb110nf_pos] mov ecx, [esp + nb110nf_innerjjnr] xorps xmm3, xmm3 mov eax, [ecx] movss xmm3, [esi + eax*4] ;# xmm3(0) has the charge mov esi, [ebp + nb110nf_type] mov ecx, eax mov ecx, [esi + ecx*4] mov esi, [ebp + nb110nf_vdwparam] shl ecx, 1 add ecx, [esp + nb110nf_ntia] xorps xmm6, xmm6 movlps xmm6, [esi + ecx*4] movaps xmm4, xmm6 shufps xmm4, xmm4, 252 ;# constant 11111100 shufps xmm6, xmm6, 253 ;# constant 11111101 movaps [esp + nb110nf_c6], xmm4 movaps [esp + nb110nf_c12], xmm6 lea eax, [eax + eax*2] ;# move coordinates to xmm0-xmm2 movss xmm0, [edi + eax*4] movss xmm1, [edi + eax*4 + 4] movss xmm2, [edi + eax*4 + 8] mulps xmm3, [esp + nb110nf_iq] xorps xmm7, xmm7 movaps xmm4, [esp + nb110nf_ix] movaps xmm5, [esp + nb110nf_iy] movaps xmm6, [esp + nb110nf_iz] ;# 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 ;# rsq in xmm4 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [esp + nb110nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [esp + nb110nf_half] subps xmm1, xmm5 ;# constant 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv movaps xmm4, xmm0 mulps xmm4, xmm4 ;# xmm4=rinvsq movaps xmm1, xmm4 mulps xmm1, xmm4 mulps xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm3, xmm0 ;# xmm3=vcoul mulps xmm1, [esp + nb110nf_c6] mulps xmm2, [esp + nb110nf_c12] movaps xmm5, xmm2 subps xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addss xmm5, [esp + nb110nf_Vvdwtot] addss xmm3, [esp + nb110nf_vctot] movss [esp + nb110nf_vctot], xmm3 movss [esp + nb110nf_Vvdwtot], xmm5.nb110nf_updateouterdata: ;# get n from stack mov esi, [esp + nb110nf_n] ;# get group index for i particle mov edx, [ebp + nb110nf_gid] ;# base of gid[] mov edx, [edx + esi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [esp + nb110nf_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 + nb110nf_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 + nb110nf_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 + nb110nf_Vvdw] addss xmm7, [eax + edx*4] ;# move back to mem movss [eax + edx*4], xmm7 ;# finish if last mov ecx, [esp + nb110nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jecxz .nb110nf_outerend ;# not last, iterate outer loop once more! mov [esp + nb110nf_n], esi jmp .nb110nf_outer.nb110nf_outerend: ;# check if more outer neighborlists remain mov ecx, [esp + nb110nf_nri] ;# esi already loaded with n above sub ecx, esi jecxz .nb110nf_end ;# non-zero, do one more workunit jmp .nb110nf_threadloop.nb110nf_end: emms mov eax, [esp + nb110nf_nouter] mov ebx, [esp + nb110nf_ninner] mov ecx, [ebp + nb110nf_outeriter] mov edx, [ebp + nb110nf_inneriter] mov [ecx], eax mov [edx], ebx mov eax, [esp + nb110nf_salign] add esp, eax add esp, 216 pop edi pop esi pop edx pop ecx pop ebx pop eax leave ret⌨️ 快捷键说明
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