nb_kernel114_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,191 行 · 第 1/5 页

	mov esi, [ebp + nb114_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 j coordinates to local temp variables.
	;# Load Ox Oy Oz H1x
	movlps xmm1, [esi + eax*4]	;#  Oxa   Oya    -    -
	movlps xmm4, [esi + ecx*4]	;#  Oxc   Oyc    -    -
	movhps xmm1, [esi + ebx*4]	;#  Oxa   Oya   Oxb   Oyb 
	movhps xmm4, [esi + edx*4]	;#  Oxc   Oyc   Oxd   Oyd 
	movaps xmm0, xmm1		;#  Oxa   Oya   Oxb   Oyb 
	shufps xmm0, xmm4, 0x88		;#  Oxa   Oxb   Oxc   Oxd
	shufps xmm1, xmm4, 0xDD		;#  Oya   Oyb   Oyc   Oyd
	movlps xmm3, [esi + eax*4 + 8]	;#  Oza  H1xa    -    -
	movlps xmm5, [esi + ecx*4 + 8]	;#  Ozc  H1xc    -    -
	movhps xmm3, [esi + ebx*4 + 8]	;#  Oza  H1xa   Ozb  H1xb 
	movhps xmm5, [esi + edx*4 + 8]	;#  Ozc  H1xc   Ozd  H1xd 
	movaps xmm2, xmm3		;#  Oza  H1xa   Ozb  H1xb 
	shufps xmm2, xmm5, 0x88		;#  Oza   Ozb   Ozc   Ozd
	shufps xmm3, xmm5, 0xDD		;# H1xa  H1xb  H1xc  H1xd
	;# coordinates in xmm0-xmm3	
	;# store
	movaps [esp + nb114_jxO], xmm0
	movaps [esp + nb114_jyO], xmm1
	movaps [esp + nb114_jzO], xmm2
	movaps [esp + nb114_jxH1], xmm3

	;# Load H1y H1z H2x H2y 
	movlps xmm1, [esi + eax*4 + 16]	
	movlps xmm4, [esi + ecx*4 + 16]	
	movhps xmm1, [esi + ebx*4 + 16]	
	movhps xmm4, [esi + edx*4 + 16]	
	movaps xmm0, xmm1		
	shufps xmm0, xmm4, 0x88		
	shufps xmm1, xmm4, 0xDD		
	movlps xmm3, [esi + eax*4 + 24]	
	movlps xmm5, [esi + ecx*4 + 24]	
	movhps xmm3, [esi + ebx*4 + 24]	
	movhps xmm5, [esi + edx*4 + 24]	
	movaps xmm2, xmm3		
	shufps xmm2, xmm5, 0x88		
	shufps xmm3, xmm5, 0xDD		
	;# coordinates in xmm0-xmm3	
	;# store
	movaps [esp + nb114_jyH1], xmm0
	movaps [esp + nb114_jzH1], xmm1
	movaps [esp + nb114_jxH2], xmm2
	movaps [esp + nb114_jyH2], xmm3

	;# Load H2z Mx My Mz 
	movlps xmm1, [esi + eax*4 + 32]	
	movlps xmm4, [esi + ecx*4 + 32]	
	movhps xmm1, [esi + ebx*4 + 32]	
	movhps xmm4, [esi + edx*4 + 32]	
	movaps xmm0, xmm1		
	shufps xmm0, xmm4, 0x88		
	shufps xmm1, xmm4, 0xDD		
	movlps xmm3, [esi + eax*4 + 40]	
	movlps xmm5, [esi + ecx*4 + 40]	
	movhps xmm3, [esi + ebx*4 + 40]	
	movhps xmm5, [esi + edx*4 + 40]	
	movaps xmm2, xmm3		
	shufps xmm2, xmm5, 0x88		
	shufps xmm3, xmm5, 0xDD		
	;# coordinates in xmm0-xmm3	
	;# store
	movaps [esp + nb114_jzH2], xmm0
	movaps [esp + nb114_jxM], xmm1
	movaps [esp + nb114_jyM], xmm2
	movaps [esp + nb114_jzM], xmm3
	
	;# start calculating pairwise distances
	movaps xmm0, [esp + nb114_ixO]
	movaps xmm1, [esp + nb114_iyO]
	movaps xmm2, [esp + nb114_izO]
	movaps xmm3, [esp + nb114_ixH1]
	movaps xmm4, [esp + nb114_iyH1]
	movaps xmm5, [esp + nb114_izH1]
	subps  xmm0, [esp + nb114_jxO]
	subps  xmm1, [esp + nb114_jyO]
	subps  xmm2, [esp + nb114_jzO]
	subps  xmm3, [esp + nb114_jxH1]
	subps  xmm4, [esp + nb114_jyH1]
	subps  xmm5, [esp + nb114_jzH1]
	movaps [esp + nb114_dxOO], xmm0
	movaps [esp + nb114_dyOO], xmm1
	movaps [esp + nb114_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb114_dxH1H1], xmm3
	movaps [esp + nb114_dyH1H1], xmm4
	movaps [esp + nb114_dzH1H1], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb114_rsqOO], xmm0
	movaps [esp + nb114_rsqH1H1], xmm3

	movaps xmm0, [esp + nb114_ixH1]
	movaps xmm1, [esp + nb114_iyH1]
	movaps xmm2, [esp + nb114_izH1]
	movaps xmm3, xmm0
	movaps xmm4, xmm1
	movaps xmm5, xmm2
	subps  xmm0, [esp + nb114_jxH2]
	subps  xmm1, [esp + nb114_jyH2]
	subps  xmm2, [esp + nb114_jzH2]
	subps  xmm3, [esp + nb114_jxM]
	subps  xmm4, [esp + nb114_jyM]
	subps  xmm5, [esp + nb114_jzM]
	movaps [esp + nb114_dxH1H2], xmm0
	movaps [esp + nb114_dyH1H2], xmm1
	movaps [esp + nb114_dzH1H2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb114_dxH1M], xmm3
	movaps [esp + nb114_dyH1M], xmm4
	movaps [esp + nb114_dzH1M], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb114_rsqH1H2], xmm0
	movaps [esp + nb114_rsqH1M], xmm3

	movaps xmm0, [esp + nb114_ixH2]
	movaps xmm1, [esp + nb114_iyH2]
	movaps xmm2, [esp + nb114_izH2]
	movaps xmm3, xmm0
	movaps xmm4, xmm1
	movaps xmm5, xmm2
	subps  xmm0, [esp + nb114_jxH1]
	subps  xmm1, [esp + nb114_jyH1]
	subps  xmm2, [esp + nb114_jzH1]
	subps  xmm3, [esp + nb114_jxH2]
	subps  xmm4, [esp + nb114_jyH2]
	subps  xmm5, [esp + nb114_jzH2]
	movaps [esp + nb114_dxH2H1], xmm0
	movaps [esp + nb114_dyH2H1], xmm1
	movaps [esp + nb114_dzH2H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb114_dxH2H2], xmm3
	movaps [esp + nb114_dyH2H2], xmm4
	movaps [esp + nb114_dzH2H2], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb114_rsqH2H1], xmm0
	movaps [esp + nb114_rsqH2H2], xmm3

	movaps xmm0, [esp + nb114_ixH2]
	movaps xmm1, [esp + nb114_iyH2]
	movaps xmm2, [esp + nb114_izH2]
	movaps xmm3, [esp + nb114_ixM]
	movaps xmm4, [esp + nb114_iyM]
	movaps xmm5, [esp + nb114_izM]
	subps  xmm0, [esp + nb114_jxM]
	subps  xmm1, [esp + nb114_jyM]
	subps  xmm2, [esp + nb114_jzM]
	subps  xmm3, [esp + nb114_jxH1]
	subps  xmm4, [esp + nb114_jyH1]
	subps  xmm5, [esp + nb114_jzH1]
	movaps [esp + nb114_dxH2M], xmm0
	movaps [esp + nb114_dyH2M], xmm1
	movaps [esp + nb114_dzH2M], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb114_dxMH1], xmm3
	movaps [esp + nb114_dyMH1], xmm4
	movaps [esp + nb114_dzMH1], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm4, xmm3
	addps  xmm4, xmm5
	movaps [esp + nb114_rsqH2M], xmm0
	movaps [esp + nb114_rsqMH1], xmm4

	movaps xmm0, [esp + nb114_ixM]
	movaps xmm1, [esp + nb114_iyM]
	movaps xmm2, [esp + nb114_izM]
	movaps xmm3, xmm0
	movaps xmm4, xmm1
	movaps xmm5, xmm2
	subps  xmm0, [esp + nb114_jxH2]
	subps  xmm1, [esp + nb114_jyH2]
	subps  xmm2, [esp + nb114_jzH2]
	subps  xmm3, [esp + nb114_jxM]
	subps  xmm4, [esp + nb114_jyM]
	subps  xmm5, [esp + nb114_jzM]
	movaps [esp + nb114_dxMH2], xmm0
	movaps [esp + nb114_dyMH2], xmm1
	movaps [esp + nb114_dzMH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb114_dxMM], xmm3
	movaps [esp + nb114_dyMM], xmm4
	movaps [esp + nb114_dzMM], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm4, xmm3
	addps  xmm4, xmm5
	movaps [esp + nb114_rsqMH2], xmm0
	movaps [esp + nb114_rsqMM], xmm4

	;# start by doing reciprocal for OO
	movaps  xmm7, [esp + nb114_rsqOO]
	rcpps   xmm2, xmm7
	movaps  xmm1, [esp + nb114_two]
	mulps   xmm7, xmm2
	subps   xmm1, xmm7
	mulps   xmm2, xmm1 ;# rinvsq 
	movaps [esp + nb114_rinvsqOO], xmm2
	
	;# next step is invsqrt - do two at a time.
	rsqrtps xmm1, [esp + nb114_rsqH1H1]
	rsqrtps xmm5, [esp + nb114_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb114_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb114_rsqH1H1]
	mulps   xmm5, [esp + nb114_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb114_half] ;# rinvH1H1 
	mulps   xmm7, [esp + nb114_half] ;# rinvH1H2 
	movaps  [esp + nb114_rinvH1H1], xmm3
	movaps  [esp + nb114_rinvH1H2], xmm7
			
	rsqrtps xmm1, [esp + nb114_rsqH1M]
	rsqrtps xmm5, [esp + nb114_rsqH2H1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb114_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb114_rsqH1M]
	mulps   xmm5, [esp + nb114_rsqH2H1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb114_half] 
	mulps   xmm7, [esp + nb114_half]
	movaps  [esp + nb114_rinvH1M], xmm3
	movaps  [esp + nb114_rinvH2H1], xmm7
			
	rsqrtps xmm1, [esp + nb114_rsqH2H2]
	rsqrtps xmm5, [esp + nb114_rsqH2M]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb114_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb114_rsqH2H2]
	mulps   xmm5, [esp + nb114_rsqH2M]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb114_half] 
	mulps   xmm7, [esp + nb114_half]
	movaps  [esp + nb114_rinvH2H2], xmm3
	movaps  [esp + nb114_rinvH2M], xmm7
	
	rsqrtps xmm1, [esp + nb114_rsqMH1]
	rsqrtps xmm5, [esp + nb114_rsqMH2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb114_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb114_rsqMH1]
	mulps   xmm5, [esp + nb114_rsqMH2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb114_half] 
	mulps   xmm7, [esp + nb114_half]
	movaps  [esp + nb114_rinvMH1], xmm3
	movaps  [esp + nb114_rinvMH2], xmm7
        		
	rsqrtps xmm1, [esp + nb114_rsqMM]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb114_three]
	mulps   xmm1, [esp + nb114_rsqMM]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb114_half] 
	movaps  [esp + nb114_rinvMM], xmm3
	
	;# start with OO LJ interaction
	movaps xmm0, [esp + nb114_rinvsqOO]
	movaps xmm1, xmm0
	mulps  xmm1, xmm1	;# rinv4
	mulps  xmm1, xmm0	;# xmm1=rinvsix 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=rinvtwelve 
	mulps  xmm1, [esp + nb114_c6]
	mulps  xmm2, [esp + nb114_c12]
	movaps xmm4, xmm2
	subps  xmm4, xmm1
	addps  xmm4, [esp + nb114_Vvdwtot]
	mulps  xmm1, [esp + nb114_six]
	mulps  xmm2, [esp + nb114_twelve]
	movaps [esp + nb114_Vvdwtot], xmm4
	subps  xmm2, xmm1
	mulps  xmm0, xmm2 	;# fscal 
	movaps xmm1, xmm0
	movaps xmm2, xmm0		

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb114_dxOO]
	mulps xmm1, [esp + nb114_dyOO]
	mulps xmm2, [esp + nb114_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb114_fixO]
	addps xmm1, [esp + nb114_fiyO]
	addps xmm2, [esp + nb114_fizO]
	movaps [esp + nb114_fjxO], xmm3
	movaps [esp + nb114_fjyO], xmm4
	movaps [esp + nb114_fjzO], xmm5
	movaps [esp + nb114_fixO], xmm0
	movaps [esp + nb114_fiyO], xmm1
	movaps [esp + nb114_fizO], xmm2

	;# Coulomb interactions 
	;# start with H1-H1 interaction 
	movaps xmm0, [esp + nb114_rinvH1H1]
	movaps xmm7, xmm0
	mulps  xmm0, xmm0
	mulps  xmm7, [esp + nb114_qqHH]
	mulps  xmm0, xmm7	
	addps  xmm7, [esp + nb114_vctot] 
	movaps xmm1, xmm0
	movaps xmm2, xmm0

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb114_dxH1H1]
	mulps xmm1, [esp + nb114_dyH1H1]
	mulps xmm2, [esp + nb114_dzH1H1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb114_fixH1]
	addps xmm1, [esp + nb114_fiyH1]
	addps xmm2, [esp + nb114_fizH1]
	movaps [esp + nb114_fjxH1], xmm3
	movaps [esp + nb114_fjyH1], xmm4
	movaps [esp + nb114_fjzH1], xmm5
	movaps [esp + nb114_fixH1], xmm0
	movaps [esp + nb114_fiyH1], xmm1
	movaps [esp + nb114_fizH1], xmm2

	;# H1-H2 interaction 
	movaps xmm0, [esp + nb114_rinvH1H2]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb114_qqHH]
	mulps xmm0, xmm1	;# fs H1-H2  
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	
	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb114_dxH1H2]
	mulps xmm1, [esp + nb114_dyH1H2]
	mulps xmm2, [esp + nb114_dzH1H2]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb114_fixH1]
	addps xmm1, [esp + nb114_fiyH1]
	addps xmm2, [esp + nb114_fizH1]
	movaps [esp + nb114_fjxH2], xmm3
	movaps [esp + nb114_fjyH2], xmm4
	movaps [esp + nb114_fjzH2], xmm5
	movaps [esp + nb114_fixH1], xmm0
	movaps [esp + nb114_fiyH1], xmm1
	movaps [esp + nb114_fizH1], xmm2

	;# H1-M interaction  
	movaps xmm0, [esp + nb114_rinvH1M]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb114_qqMH]
	mulps xmm0, xmm1	;# fs H1-M  
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	
	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb114_dxH1M]