nb_kernel110_ia32_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,204 行 · 第 1/3 页
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addpd xmm3, xmm2 ;# 3.0 movapd [esp + nb110nf_half], xmm1 movapd [esp + nb110nf_three], xmm3.nb110nf_threadloop: mov esi, [ebp + nb110nf_count] ;# pointer to sync counter mov eax, [esi].nb110nf_spinlock: mov ebx, eax ;# ebx=*count=nn0 add ebx, 1 ;# ebx=nn1=nn0+10 lock 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 eax, [ebp + nb110nf_shiftvec] ;# eax = base of shiftvec[] movsd xmm0, [eax + ebx*8] movsd xmm1, [eax + ebx*8 + 8] movsd xmm2, [eax + ebx*8 + 16] mov ecx, [ebp + nb110nf_iinr] ;# ecx = pointer into iinr[] mov ebx, [ecx+esi*4] ;# ebx =ii mov edx, [ebp + nb110nf_charge] movsd xmm3, [edx + ebx*8] mulsd xmm3, [esp + nb110nf_facel] shufpd 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[] addsd xmm0, [eax + ebx*8] addsd xmm1, [eax + ebx*8 + 8] addsd xmm2, [eax + ebx*8 + 16] movapd [esp + nb110nf_iq], xmm3 shufpd xmm0, xmm0, 0 shufpd xmm1, xmm1, 0 shufpd xmm2, xmm2, 0 movapd [esp + nb110nf_ix], xmm0 movapd [esp + nb110nf_iy], xmm1 movapd [esp + nb110nf_iz], xmm2 mov [esp + nb110nf_ii3], ebx ;# clear vctot xorpd xmm4, xmm4 movapd [esp + nb110nf_vctot], xmm4 movapd [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, 2 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_checksingle.nb110nf_unroll_loop: ;# twice unrolled innerloop here mov edx, [esp + nb110nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [edx] mov ebx, [edx + 4] add dword ptr [esp + nb110nf_innerjjnr], 8 ;# advance pointer (unrolled 2) mov esi, [ebp + nb110nf_charge] ;# base of charge[] movlpd xmm3, [esi + eax*8] movhpd xmm3, [esi + ebx*8] movapd xmm5, [esp + nb110nf_iq] mulpd xmm3, xmm5 ;# qq movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx mov esi, [ebp + nb110nf_type] mov eax, [esi + eax*4] mov ebx, [esi + ebx*4] mov esi, [ebp + nb110nf_vdwparam] shl eax, 1 shl ebx, 1 mov edi, [esp + nb110nf_ntia] add eax, edi add ebx, edi movlpd xmm6, [esi + eax*8] ;# c6a movlpd xmm7, [esi + ebx*8] ;# c6b movhpd xmm6, [esi + eax*8 + 8] ;# c6a c12a movhpd xmm7, [esi + ebx*8 + 8] ;# c6b c12b movapd xmm4, xmm6 unpcklpd xmm4, xmm7 unpckhpd xmm6, xmm7 movd eax, mm0 movd ebx, mm1 movapd [esp + nb110nf_c6], xmm4 movapd [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] ;# move two coordinates to xmm0-xmm2 movlpd xmm0, [esi + eax*8] movlpd xmm1, [esi + eax*8 + 8] movlpd xmm2, [esi + eax*8 + 16] movhpd xmm0, [esi + ebx*8] movhpd xmm1, [esi + ebx*8 + 8] movhpd xmm2, [esi + ebx*8 + 16] ;# move ix-iz to xmm4-xmm6 movapd xmm4, [esp + nb110nf_ix] movapd xmm5, [esp + nb110nf_iy] movapd xmm6, [esp + nb110nf_iz] ;# calc dr subpd xmm4, xmm0 subpd xmm5, xmm1 subpd xmm6, xmm2 ;# square it mulpd xmm4,xmm4 mulpd xmm5,xmm5 mulpd xmm6,xmm6 addpd xmm4, xmm5 addpd xmm4, xmm6 ;# rsq in xmm4 cvtpd2ps xmm5, xmm4 rsqrtps xmm5, xmm5 cvtps2pd xmm2, xmm5 ;# lu in low xmm2 ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulpd xmm2, xmm2 ;# lu*lu movapd xmm1, [esp + nb110nf_three] mulpd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb110nf_half] subpd xmm1, xmm2 ;# 30-rsq*lu*lu mulpd xmm1, xmm5 mulpd xmm1, xmm0 ;# xmm0=iter1 of rinv (new lu) movapd xmm5, xmm1 ;# copy of lu mulpd xmm1, xmm1 ;# lu*lu movapd xmm2, [esp + nb110nf_three] mulpd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb110nf_half] subpd xmm2, xmm1 ;# 30-rsq*lu*lu mulpd xmm2, xmm5 mulpd xmm0, xmm2 ;# xmm0=rinv movapd xmm4, xmm0 mulpd xmm4, xmm4 ;# xmm4=rinvsq movapd xmm1, xmm4 mulpd xmm1, xmm4 mulpd xmm1, xmm4 ;# xmm1=rinvsix movapd xmm2, xmm1 mulpd xmm2, xmm2 ;# xmm2=rinvtwelve mulpd xmm3, xmm0 ;# xmm3=vcoul mulpd xmm1, [esp + nb110nf_c6] mulpd xmm2, [esp + nb110nf_c12] movapd xmm5, xmm2 subpd xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addpd xmm5, [esp + nb110nf_Vvdwtot] addpd xmm3, [esp + nb110nf_vctot] movapd [esp + nb110nf_vctot], xmm3 movapd [esp + nb110nf_Vvdwtot], xmm5 ;# should we do one more iteration? sub dword ptr [esp + nb110nf_innerk], 2 jl .nb110nf_checksingle jmp .nb110nf_unroll_loop .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] mov eax, [ecx] xorpd xmm3, xmm3 movlpd xmm3, [esi + eax*8] movapd xmm5, [esp + nb110nf_iq] mulsd xmm3, xmm5 ;# qq movd mm0, eax ;# use mmx registers as temp storage mov esi, [ebp + nb110nf_type] mov eax, [esi + eax*4] mov esi, [ebp + nb110nf_vdwparam] shl eax, 1 mov edi, [esp + nb110nf_ntia] add eax, edi movlpd xmm6, [esi + eax*8] ;# c6a movhpd xmm6, [esi + eax*8 + 8] ;# c6a c12a xorpd xmm7, xmm7 movapd xmm4, xmm6 unpcklpd xmm4, xmm7 unpckhpd xmm6, xmm7 movd eax, mm0 movapd [esp + nb110nf_c6], xmm4 movapd [esp + nb110nf_c12], xmm6 mov esi, [ebp + nb110nf_pos] ;# base of pos[] lea eax, [eax + eax*2] ;# replace jnr with j3 ;# move two coordinates to xmm0-xmm2 movlpd xmm0, [esi + eax*8] movlpd xmm1, [esi + eax*8 + 8] movlpd xmm2, [esi + eax*8 + 16] ;# move ix-iz to xmm4-xmm6 movapd xmm4, [esp + nb110nf_ix] movapd xmm5, [esp + nb110nf_iy] movapd xmm6, [esp + nb110nf_iz] ;# calc dr subsd xmm4, xmm0 subsd xmm5, xmm1 subsd xmm6, xmm2 ;# square it mulsd xmm4,xmm4 mulsd xmm5,xmm5 mulsd xmm6,xmm6 addsd xmm4, xmm5 addsd xmm4, xmm6 ;# rsq in xmm4 cvtsd2ss xmm5, xmm4 rsqrtss xmm5, xmm5 cvtss2sd xmm2, xmm5 ;# lu in low xmm2 ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulsd xmm2, xmm2 ;# lu*lu movapd xmm1, [esp + nb110nf_three] mulsd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb110nf_half] subsd xmm1, xmm2 ;# 30-rsq*lu*lu mulsd xmm1, xmm5 mulsd xmm1, xmm0 ;# xmm0=iter1 of rinv (new lu) movapd xmm5, xmm1 ;# copy of lu mulsd xmm1, xmm1 ;# lu*lu movapd xmm2, [esp + nb110nf_three] mulsd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb110nf_half] subsd xmm2, xmm1 ;# 30-rsq*lu*lu mulsd xmm2, xmm5 mulsd xmm0, xmm2 ;# xmm0=rinv movapd xmm4, xmm0 mulsd xmm4, xmm4 ;# xmm4=rinvsq movapd xmm1, xmm4 mulsd xmm1, xmm4 mulsd xmm1, xmm4 ;# xmm1=rinvsix movapd xmm2, xmm1 mulsd xmm2, xmm2 ;# xmm2=rinvtwelve mulsd xmm3, xmm0 ;# xmm3=vcoul mulsd xmm1, [esp + nb110nf_c6] mulsd xmm2, [esp + nb110nf_c12] movapd xmm5, xmm2 subsd xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addsd xmm5, [esp + nb110nf_Vvdwtot] addsd xmm3, [esp + nb110nf_vctot] movlpd [esp + nb110nf_vctot], xmm3 movlpd [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 movapd xmm7, [esp + nb110nf_vctot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb110nf_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 + nb110nf_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb110nf_Vvdw] addsd xmm7, [eax + edx*8] ;# move back to mem movsd [eax + edx*8], xmm7 ;# finish if last mov ecx, [esp + nb110nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .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 jz .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, 192 pop edi pop esi pop edx pop ecx pop ebx pop eax leave ret
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