nb_kernel202_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,125 行 · 第 1/5 页

	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixO]
	addpd xmm1, [esp + nb202_fiyO]
	addpd xmm2, [esp + nb202_fizO]
	movapd [esp + nb202_fjxH2], xmm3
	movapd [esp + nb202_fjyH2], xmm4
	movapd [esp + nb202_fjzH2], xmm5
	movapd [esp + nb202_fixO], xmm0
	movapd [esp + nb202_fiyO], xmm1
	movapd [esp + nb202_fizO], xmm2

	;# H1-O interaction 
	movapd xmm0, [esp + nb202_rinvH1O]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH1O] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=rinv+ krsq 
	mulpd xmm0, xmm0
	subpd  xmm4, [esp + nb202_crf]
	mulpd  xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb202_fjxO]
	movapd xmm4, [esp + nb202_fjyO]
	movapd xmm5, [esp + nb202_fjzO]
	mulpd xmm0, [esp + nb202_dxH1O]
	mulpd xmm1, [esp + nb202_dyH1O]
	mulpd xmm2, [esp + nb202_dzH1O]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH1]
	addpd xmm1, [esp + nb202_fiyH1]
	addpd xmm2, [esp + nb202_fizH1]
	movapd [esp + nb202_fjxO], xmm3
	movapd [esp + nb202_fjyO], xmm4
	movapd [esp + nb202_fjzO], xmm5
	movapd [esp + nb202_fixH1], xmm0
	movapd [esp + nb202_fiyH1], xmm1
	movapd [esp + nb202_fizH1], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb202_rinvH1H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH1H1] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb202_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb202_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb202_fjxH1]
	movapd xmm4, [esp + nb202_fjyH1]
	movapd xmm5, [esp + nb202_fjzH1]
	mulpd xmm0, [esp + nb202_dxH1H1]
	mulpd xmm1, [esp + nb202_dyH1H1]
	mulpd xmm2, [esp + nb202_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH1]
	addpd xmm1, [esp + nb202_fiyH1]
	addpd xmm2, [esp + nb202_fizH1]
	movapd [esp + nb202_fjxH1], xmm3
	movapd [esp + nb202_fjyH1], xmm4
	movapd [esp + nb202_fjzH1], xmm5
	movapd [esp + nb202_fixH1], xmm0
	movapd [esp + nb202_fiyH1], xmm1
	movapd [esp + nb202_fizH1], xmm2

	;# H1-H2 interaction 
	movapd xmm0, [esp + nb202_rinvH1H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH1H2] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	mulpd xmm0, xmm0
	subpd  xmm4, [esp + nb202_crf]
	mulpd  xmm4, [esp + nb202_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb202_fjxH2]
	movapd xmm4, [esp + nb202_fjyH2]
	movapd xmm5, [esp + nb202_fjzH2]
	mulpd xmm0, [esp + nb202_dxH1H2]
	mulpd xmm1, [esp + nb202_dyH1H2]
	mulpd xmm2, [esp + nb202_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH1]
	addpd xmm1, [esp + nb202_fiyH1]
	addpd xmm2, [esp + nb202_fizH1]
	movapd [esp + nb202_fjxH2], xmm3
	movapd [esp + nb202_fjyH2], xmm4
	movapd [esp + nb202_fjzH2], xmm5
	movapd [esp + nb202_fixH1], xmm0
	movapd [esp + nb202_fiyH1], xmm1
	movapd [esp + nb202_fizH1], xmm2

	;# H2-O interaction 
	movapd xmm0, [esp + nb202_rinvH2O]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH2O] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb202_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb202_qqOH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqOH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb202_fjxO]
	movapd xmm4, [esp + nb202_fjyO]
	movapd xmm5, [esp + nb202_fjzO]
	mulpd xmm0, [esp + nb202_dxH2O]
	mulpd xmm1, [esp + nb202_dyH2O]
	mulpd xmm2, [esp + nb202_dzH2O]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH2]
	addpd xmm1, [esp + nb202_fiyH2]
	addpd xmm2, [esp + nb202_fizH2]
	movapd [esp + nb202_fjxO], xmm3
	movapd [esp + nb202_fjyO], xmm4
	movapd [esp + nb202_fjzO], xmm5
	movapd [esp + nb202_fixH2], xmm0
	movapd [esp + nb202_fiyH2], xmm1
	movapd [esp + nb202_fizH2], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb202_rinvH2H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH2H1] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb202_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb202_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb202_fjxH1]
	movapd xmm4, [esp + nb202_fjyH1]
	movapd xmm5, [esp + nb202_fjzH1]
	mulpd xmm0, [esp + nb202_dxH2H1]
	mulpd xmm1, [esp + nb202_dyH2H1]
	mulpd xmm2, [esp + nb202_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH2]
	addpd xmm1, [esp + nb202_fiyH2]
	addpd xmm2, [esp + nb202_fizH2]
	movapd [esp + nb202_fjxH1], xmm3
	movapd [esp + nb202_fjyH1], xmm4
	movapd [esp + nb202_fjzH1], xmm5
	movapd [esp + nb202_fixH2], xmm0
	movapd [esp + nb202_fiyH2], xmm1
	movapd [esp + nb202_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb202_rinvH2H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb202_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb202_rsqH2H2] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb202_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb202_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb202_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb202_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsOH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm1, xmm0
	movapd [esp + nb202_vctot], xmm6
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb202_fjxH2]
	movapd xmm4, [esp + nb202_fjyH2]
	movapd xmm5, [esp + nb202_fjzH2]
	mulpd xmm0, [esp + nb202_dxH2H2]
	mulpd xmm1, [esp + nb202_dyH2H2]
	mulpd xmm2, [esp + nb202_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb202_fixH2]
	addpd xmm1, [esp + nb202_fiyH2]
	addpd xmm2, [esp + nb202_fizH2]
	movapd [esp + nb202_fjxH2], xmm3
	movapd [esp + nb202_fjyH2], xmm4
	movapd [esp + nb202_fjzH2], xmm5
	movapd [esp + nb202_fixH2], xmm0
	movapd [esp + nb202_fiyH2], xmm1
	movapd [esp + nb202_fizH2], xmm2

	mov edi, [ebp + nb202_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]
	movhpd xmm0, [edi + ebx*8]
	movhpd xmm1, [edi + ebx*8 + 8]
	movhpd xmm2, [edi + ebx*8 + 16]
	movhpd xmm3, [edi + ebx*8 + 24]
	movhpd xmm4, [edi + ebx*8 + 32]
	movhpd xmm5, [edi + ebx*8 + 40]
	movhpd xmm6, [edi + ebx*8 + 48]
	movhpd xmm7, [edi + ebx*8 + 56]
	addpd xmm0, [esp + nb202_fjxO]
	addpd xmm1, [esp + nb202_fjyO]
	addpd xmm2, [esp + nb202_fjzO]
	addpd xmm3, [esp + nb202_fjxH1]
	addpd xmm4, [esp + nb202_fjyH1]
	addpd xmm5, [esp + nb202_fjzH1]
	addpd xmm6, [esp + nb202_fjxH2]
	addpd xmm7, [esp + nb202_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
	movhpd [edi + ebx*8], xmm0
	movhpd [edi + ebx*8 + 8], xmm1
	movhpd [edi + ebx*8 + 16], xmm2
	movhpd [edi + ebx*8 + 24], xmm3
	movhpd [edi + ebx*8 + 32], xmm4
	movhpd [edi + ebx*8 + 40], xmm5
	movhpd [edi + ebx*8 + 48], xmm6
	movhpd [edi + ebx*8 + 56], xmm7

	movlpd xmm0, [edi + eax*8 + 64]
	movhpd xmm0, [edi + ebx*8 + 64]
	addpd xmm0, [esp + nb202_fjzH2]
	movlpd [edi + eax*8 + 64], xmm0
	movhpd [edi + ebx*8 + 64], xmm0
	
	;# should we do one more iteration? 
	sub dword ptr [esp + nb202_innerk],  2
	jl    .nb202_checksingle
	jmp   .nb202_unroll_loop
.nb202_checksingle:
	mov   edx, [esp + nb202_innerk]
	and   edx, 1
	jnz   .nb202_dosingle
	jmp   .nb202_updateouterdata
.nb202_dosingle:
	mov   edx, [esp + nb202_innerjjnr]     ;# pointer to jjnr[k] 
	mov   eax, [edx]
	
	mov esi, [ebp + nb202_pos]
	lea   eax, [eax + eax*2]  

	;# fetch j coordinates 
	movlpd xmm2, [esi + eax*8]
	movlpd xmm3, [esi + eax*8 + 8]
	movlpd xmm4, [esi + eax*8 + 16]
	movlpd xmm5, [esi + eax*8 + 24]
	movlpd xmm6, [esi + eax*8 + 32]
	movlpd xmm7, [esi + eax*8 + 40]
	movapd 	[esp + nb202_jxO], xmm2
	movapd 	[esp + nb202_jyO], xmm3
	movapd 	[esp + nb202_jzO], xmm4
	movapd 	[esp + nb202_jxH1], xmm5
	movapd 	[esp + nb202_jyH1], xmm6
	movapd 	[esp + nb202_jzH1], xmm7
	movlpd xmm2, [esi + eax*8 + 48]
	movlpd xmm3, [esi + eax*8 + 56]
	movlpd xmm4, [esi + eax*8 + 64]
	movapd 	[esp + nb202_jxH2], xmm2
	movapd 	[esp + nb202_jyH2], xmm3
	movapd 	[esp + nb202_jzH2], xmm4
	
	movapd xmm0, [esp + nb202_ixO]
	movapd xmm1, [esp + nb202_iyO]
	movapd xmm2, [esp + nb202_izO]
	movapd xmm3, [esp + nb202_ixO]
	movapd xmm4, [esp + nb202_iyO]
	movapd xmm5, [esp + nb202_izO]
	subsd  xmm0, [esp + nb202_jxO]
	subsd  xmm1, [esp + nb202_jyO]
	subsd  xmm2, [esp + nb202_jzO]
	subsd  xmm3, [esp + nb202_jxH1]
	subsd  xmm4, [esp + nb202_jyH1]
	subsd  xmm5, [esp + nb202_jzH1]
	movapd [esp + nb202_dxOO], xmm0
	movapd [esp + nb202_dyOO], xmm1
	movapd [esp + nb202_dzOO], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb202_dxOH1], xmm3
	movapd [esp + nb202_dyOH1], xmm4
	movapd [esp + nb202_dzOH1], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb202_rsqOO], xmm0
	movapd [esp + nb202_rsqOH1], xmm3

	movapd xmm0, [esp + nb202_ixO]
	movapd xmm1, [esp + nb202_iyO]
	movapd xmm2, [esp + nb202_izO]
	movapd xmm3, [esp + nb202_ixH1]
	movapd xmm4, [esp + nb202_iyH1]
	movapd xmm5, [esp + nb202_izH1]
	subsd  xmm0, [esp + nb202_jxH2]
	subsd  xmm1, [esp + nb202_jyH2]
	subsd  xmm2, [esp + nb202_jzH2]
	subsd  xmm3, [esp + nb202_jxO]
	subsd  xmm4, [esp + nb202_jyO]
	subsd  xmm5, [esp + nb202_jzO]
	movapd [esp + nb202_dxOH2], xmm0
	movapd [esp + nb202_dyOH2], xmm1
	movapd [esp + nb202_dzOH2], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb202_dxH1O], xmm3
	movapd [esp + nb202_dyH1O], xmm4
	movapd [esp + nb202_dzH1O], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb202_rsqOH2], xmm0
	movapd [esp + nb202_rsqH1O], xmm3

	movapd xmm0, [esp + nb202_ixH1]
	movapd xmm1, [esp + nb202_iyH1]
	movapd xmm2, [esp + nb202_izH1]
	movapd xmm3, [esp + nb202_ixH1]
	movapd xmm4, [esp + nb202_iyH1]
	movapd xmm5, [esp + nb202_izH1]
	subsd  xmm0, [esp + nb202_jxH1]
	subsd  xmm1, [esp + nb202_jyH1]
	subsd  xmm2, [esp + nb202_jzH1]
	subsd  xmm3, [esp + nb202_jxH2]
	subsd  xmm4, [esp + nb202_jyH2]
	subsd  xmm5, [esp + nb202_jzH2]
	movapd [esp + nb202_dxH1H1], xmm0
	movapd [esp + nb202_dyH1H1], xmm1
	movapd [esp + nb202_dzH1H1], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb202_dxH1H2], xmm3
	movapd [esp + nb202_dyH1H2], xmm4
	movapd [esp + nb202_dzH1H2], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb202_rsqH1H1], xmm0
	movapd [esp + nb202_rsqH1H2], xmm3

	movapd xmm0, [esp + nb202_ixH2]