nb_kernel132_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,224 行 · 第 1/5 页

	mulpd xmm2, [esp + nb132_dzOO]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixO]
	addpd xmm1, [esp + nb132_fiyO]
	addpd xmm2, [esp + nb132_fizO]
	movapd [esp + nb132_fjxO], xmm3
	movapd [esp + nb132_fjyO], xmm4
	movapd [esp + nb132_fjzO], xmm5
	movapd [esp + nb132_fixO], xmm0
	movapd [esp + nb132_fiyO], xmm1
	movapd [esp + nb132_fizO], xmm2

	;# O-H1 interaction 
	movapd xmm0, [esp + nb132_rinvOH1]
	movapd xmm6, xmm0		;# xmm7=rinv 
	mulpd  xmm6, [esp + nb132_qqOH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm6
	
	addpd xmm6, [esp + nb132_vctot]
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb132_dxOH1]
	mulpd xmm1, [esp + nb132_dyOH1]
	mulpd xmm2, [esp + nb132_dzOH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixO]
	addpd xmm1, [esp + nb132_fiyO]
	addpd xmm2, [esp + nb132_fizO]
	movapd [esp + nb132_fjxH1], xmm3
	movapd [esp + nb132_fjyH1], xmm4
	movapd [esp + nb132_fjzH1], xmm5
	movapd [esp + nb132_fixO], xmm0
	movapd [esp + nb132_fiyO], xmm1
	movapd [esp + nb132_fizO], xmm2

	;# O-H2 interaction  
	movapd xmm0, [esp + nb132_rinvOH2]
	movapd xmm4, xmm0		;# xmm7=rinv 
	mulpd  xmm4, [esp + nb132_qqOH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb132_dxOH2]
	mulpd xmm1, [esp + nb132_dyOH2]
	mulpd xmm2, [esp + nb132_dzOH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixO]
	addpd xmm1, [esp + nb132_fiyO]
	addpd xmm2, [esp + nb132_fizO]
	movapd [esp + nb132_fjxH2], xmm3
	movapd [esp + nb132_fjyH2], xmm4
	movapd [esp + nb132_fjzH2], xmm5
	movapd [esp + nb132_fixO], xmm0
	movapd [esp + nb132_fiyO], xmm1
	movapd [esp + nb132_fizO], xmm2

	;# H1-O interaction 
	movapd xmm0, [esp + nb132_rinvH1O]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqOH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb132_fjxO]
	movapd xmm4, [esp + nb132_fjyO]
	movapd xmm5, [esp + nb132_fjzO]
	mulpd xmm0, [esp + nb132_dxH1O]
	mulpd xmm1, [esp + nb132_dyH1O]
	mulpd xmm2, [esp + nb132_dzH1O]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH1]
	addpd xmm1, [esp + nb132_fiyH1]
	addpd xmm2, [esp + nb132_fizH1]
	movapd [esp + nb132_fjxO], xmm3
	movapd [esp + nb132_fjyO], xmm4
	movapd [esp + nb132_fjzO], xmm5
	movapd [esp + nb132_fixH1], xmm0
	movapd [esp + nb132_fiyH1], xmm1
	movapd [esp + nb132_fizH1], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb132_rinvH1H1]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqHH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb132_fjxH1]
	movapd xmm4, [esp + nb132_fjyH1]
	movapd xmm5, [esp + nb132_fjzH1]
	mulpd xmm0, [esp + nb132_dxH1H1]
	mulpd xmm1, [esp + nb132_dyH1H1]
	mulpd xmm2, [esp + nb132_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH1]
	addpd xmm1, [esp + nb132_fiyH1]
	addpd xmm2, [esp + nb132_fizH1]
	movapd [esp + nb132_fjxH1], xmm3
	movapd [esp + nb132_fjyH1], xmm4
	movapd [esp + nb132_fjzH1], xmm5
	movapd [esp + nb132_fixH1], xmm0
	movapd [esp + nb132_fiyH1], xmm1
	movapd [esp + nb132_fizH1], xmm2

	;# H1-H2 interaction 
	movapd xmm0, [esp + nb132_rinvH1H2]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqHH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
		
	movapd xmm3, [esp + nb132_fjxH2]
	movapd xmm4, [esp + nb132_fjyH2]
	movapd xmm5, [esp + nb132_fjzH2]
	mulpd xmm0, [esp + nb132_dxH1H2]
	mulpd xmm1, [esp + nb132_dyH1H2]
	mulpd xmm2, [esp + nb132_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH1]
	addpd xmm1, [esp + nb132_fiyH1]
	addpd xmm2, [esp + nb132_fizH1]
	movapd [esp + nb132_fjxH2], xmm3
	movapd [esp + nb132_fjyH2], xmm4
	movapd [esp + nb132_fjzH2], xmm5
	movapd [esp + nb132_fixH1], xmm0
	movapd [esp + nb132_fiyH1], xmm1
	movapd [esp + nb132_fizH1], xmm2

	;# H2-O interaction 
	movapd xmm0, [esp + nb132_rinvH2O]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqOH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb132_fjxO]
	movapd xmm4, [esp + nb132_fjyO]
	movapd xmm5, [esp + nb132_fjzO]
	mulpd xmm0, [esp + nb132_dxH2O]
	mulpd xmm1, [esp + nb132_dyH2O]
	mulpd xmm2, [esp + nb132_dzH2O]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH2]
	addpd xmm1, [esp + nb132_fiyH2]
	addpd xmm2, [esp + nb132_fizH2]
	movapd [esp + nb132_fjxO], xmm3
	movapd [esp + nb132_fjyO], xmm4
	movapd [esp + nb132_fjzO], xmm5
	movapd [esp + nb132_fixH2], xmm0
	movapd [esp + nb132_fiyH2], xmm1
	movapd [esp + nb132_fizH2], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb132_rinvH2H1]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqHH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb132_fjxH1]
	movapd xmm4, [esp + nb132_fjyH1]
	movapd xmm5, [esp + nb132_fjzH1]
	mulpd xmm0, [esp + nb132_dxH2H1]
	mulpd xmm1, [esp + nb132_dyH2H1]
	mulpd xmm2, [esp + nb132_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH2]
	addpd xmm1, [esp + nb132_fiyH2]
	addpd xmm2, [esp + nb132_fizH2]
	movapd [esp + nb132_fjxH1], xmm3
	movapd [esp + nb132_fjyH1], xmm4
	movapd [esp + nb132_fjzH1], xmm5
	movapd [esp + nb132_fixH2], xmm0
	movapd [esp + nb132_fiyH2], xmm1
	movapd [esp + nb132_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb132_rinvH2H2]
	movapd xmm4, xmm0		;# xmm4=rinv 
	mulpd  xmm4, [esp + nb132_qqHH]
	mulpd  xmm0, xmm0
	mulpd  xmm0, xmm4
	
	addpd  xmm6, xmm4
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd [esp + nb132_vctot], xmm6
	
	movapd xmm3, [esp + nb132_fjxH2]
	movapd xmm4, [esp + nb132_fjyH2]
	movapd xmm5, [esp + nb132_fjzH2]
	mulpd xmm0, [esp + nb132_dxH2H2]
	mulpd xmm1, [esp + nb132_dyH2H2]
	mulpd xmm2, [esp + nb132_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb132_fixH2]
	addpd xmm1, [esp + nb132_fiyH2]
	addpd xmm2, [esp + nb132_fizH2]
	movapd [esp + nb132_fjxH2], xmm3
	movapd [esp + nb132_fjyH2], xmm4
	movapd [esp + nb132_fjzH2], xmm5
	movapd [esp + nb132_fixH2], xmm0
	movapd [esp + nb132_fiyH2], xmm1
	movapd [esp + nb132_fizH2], xmm2

	mov edi, [ebp + nb132_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 + nb132_fjxO]
	addpd xmm1, [esp + nb132_fjyO]
	addpd xmm2, [esp + nb132_fjzO]
	addpd xmm3, [esp + nb132_fjxH1]
	addpd xmm4, [esp + nb132_fjyH1]
	addpd xmm5, [esp + nb132_fjzH1]
	addpd xmm6, [esp + nb132_fjxH2]
	addpd xmm7, [esp + nb132_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 + nb132_fjzH2]
	movlpd [edi + eax*8 + 64], xmm0
	movhpd [edi + ebx*8 + 64], xmm0
	
	;# should we do one more iteration? 
	sub dword ptr [esp + nb132_innerk],  2
	jl    .nb132_checksingle
	jmp   .nb132_unroll_loop
.nb132_checksingle:
	mov   edx, [esp + nb132_innerk]
	and   edx, 1
	jnz   .nb132_dosingle
	jmp   .nb132_updateouterdata
.nb132_dosingle:
	mov   edx, [esp + nb132_innerjjnr]     ;# pointer to jjnr[k] 
	mov   eax, [edx]
	
	mov esi, [ebp + nb132_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 + nb132_jxO], xmm2
	movapd 	[esp + nb132_jyO], xmm3
	movapd 	[esp + nb132_jzO], xmm4
	movapd 	[esp + nb132_jxH1], xmm5
	movapd 	[esp + nb132_jyH1], xmm6
	movapd 	[esp + nb132_jzH1], xmm7
	movlpd xmm2, [esi + eax*8 + 48]
	movlpd xmm3, [esi + eax*8 + 56]
	movlpd xmm4, [esi + eax*8 + 64]
	movapd 	[esp + nb132_jxH2], xmm2
	movapd 	[esp + nb132_jyH2], xmm3
	movapd 	[esp + nb132_jzH2], xmm4
	
	movapd xmm0, [esp + nb132_ixO]
	movapd xmm1, [esp + nb132_iyO]
	movapd xmm2, [esp + nb132_izO]
	movapd xmm3, [esp + nb132_ixO]
	movapd xmm4, [esp + nb132_iyO]
	movapd xmm5, [esp + nb132_izO]
	subsd  xmm0, [esp + nb132_jxO]
	subsd  xmm1, [esp + nb132_jyO]
	subsd  xmm2, [esp + nb132_jzO]
	subsd  xmm3, [esp + nb132_jxH1]
	subsd  xmm4, [esp + nb132_jyH1]
	subsd  xmm5, [esp + nb132_jzH1]
	movapd [esp + nb132_dxOO], xmm0
	movapd [esp + nb132_dyOO], xmm1
	movapd [esp + nb132_dzOO], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb132_dxOH1], xmm3
	movapd [esp + nb132_dyOH1], xmm4
	movapd [esp + nb132_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 + nb132_rsqOO], xmm0
	movapd [esp + nb132_rsqOH1], xmm3

	movapd xmm0, [esp + nb132_ixO]
	movapd xmm1, [esp + nb132_iyO]
	movapd xmm2, [esp + nb132_izO]
	movapd xmm3, [esp + nb132_ixH1]
	movapd xmm4, [esp + nb132_iyH1]
	movapd xmm5, [esp + nb132_izH1]
	subsd  xmm0, [esp + nb132_jxH2]
	subsd  xmm1, [esp + nb132_jyH2]
	subsd  xmm2, [esp + nb132_jzH2]
	subsd  xmm3, [esp + nb132_jxO]
	subsd  xmm4, [esp + nb132_jyO]
	subsd  xmm5, [esp + nb132_jzO]
	movapd [esp + nb132_dxOH2], xmm0
	movapd [esp + nb132_dyOH2], xmm1
	movapd [esp + nb132_dzOH2], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb132_dxH1O], xmm3
	movapd [esp + nb132_dyH1O], xmm4
	movapd [esp + nb132_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 + nb132_rsqOH2], xmm0
	movapd [esp + nb132_rsqH1O], xmm3

	movapd xmm0, [esp + nb132_ixH1]
	movapd xmm1, [esp + nb132_iyH1]
	movapd xmm2, [esp + nb132_izH1]
	movapd xmm3, [esp + nb132_ixH1]
	movapd xmm4, [esp + nb132_iyH1]
	movapd xmm5, [esp + nb132_izH1]
	subsd  xmm0, [esp + nb132_jxH1]
	subsd  xmm1, [esp + nb132_jyH1]
	subsd  xmm2, [esp + nb132_jzH1]
	subsd  xmm3, [esp + nb132_jxH2]
	subsd  xmm4, [esp + nb132_jyH2]
	subsd  xmm5, [esp + nb132_jzH2]
	movapd [esp + nb132_dxH1H1], xmm0
	movapd [esp + nb132_dyH1H1], xmm1
	movapd [esp + nb132_dzH1H1], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb132_dxH1H2], xmm3
	movapd [esp + nb132_dyH1H2], xmm4
	movapd [esp + nb132_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 + nb132_rsqH1H1], xmm0
	movapd [esp + nb132_rsqH1H2], xmm3

	movapd xmm0, [esp + nb132_ixH2]
	movapd xmm1, [esp + nb132_iyH2]
	movapd xmm2, [esp + nb132_izH2]
	movapd xmm3, [esp + nb132_ixH2]
	movapd xmm4, [esp + nb132_iyH2]
	movapd xmm5, [esp + nb132_izH2]
	subsd  xmm0, [esp + nb132_jxO]
	subsd  xmm1, [esp + nb132_jyO]
	subsd  xmm2, [esp + nb132_jzO]
	subsd  xmm3, [esp + nb132_jxH1]