nb_kernel333_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,386 行 · 第 1/5 页

	;# move ixH1-izH1 to xmm4-xmm6 
	movaps xmm4, [esp + nb333_ixH1]
	movaps xmm5, [esp + nb333_iyH1]
	movaps xmm6, [esp + nb333_izH1]

	;# calc dr 
	subps xmm4, xmm0
	subps xmm5, xmm1
	subps xmm6, xmm2

	;# store dr 
	movaps [esp + nb333_dxH1], xmm4
	movaps [esp + nb333_dyH1], xmm5
	movaps [esp + nb333_dzH1], xmm6
	;# square it 
	mulps xmm4,xmm4
	mulps xmm5,xmm5
	mulps xmm6,xmm6
	addps xmm6, xmm5
	addps xmm6, xmm4
	;# rsqH1 in xmm6 

	;# move ixH2-izH2 to xmm3-xmm5  
	movaps xmm3, [esp + nb333_ixH2]
	movaps xmm4, [esp + nb333_iyH2]
	movaps xmm5, [esp + nb333_izH2]

	;# calc dr 
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2

	;# store dr 
	movaps [esp + nb333_dxH2], xmm3
	movaps [esp + nb333_dyH2], xmm4
	movaps [esp + nb333_dzH2], xmm5
	;# square it 
	mulps xmm3,xmm3
	mulps xmm4,xmm4
	mulps xmm5,xmm5
	addps xmm5, xmm4
	addps xmm5, xmm3
	
	;# move ixM-izM to xmm2-xmm4  
	movaps xmm3, [esp + nb333_iyM]
	movaps xmm4, [esp + nb333_izM]
	subps  xmm3, xmm1
	subps  xmm4, xmm2
	movaps xmm2, [esp + nb333_ixM]
	subps  xmm2, xmm0	

	;# store dr 
	movaps [esp + nb333_dxM], xmm2
	movaps [esp + nb333_dyM], xmm3
	movaps [esp + nb333_dzM], xmm4
	;# square it 
	mulps xmm2,xmm2
	mulps xmm3,xmm3
	mulps xmm4,xmm4
	addps xmm4, xmm3
	addps xmm4, xmm2	
	;# rsqM in xmm4, rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7

	;# rsqH1 - seed in xmm2 
	rsqrtps xmm2, xmm6
	movaps  xmm3, xmm2
	mulps   xmm2, xmm2
	movaps  xmm0, [esp + nb333_three]
	mulps   xmm2, xmm6	;# rsq*lu*lu 
	subps   xmm0, xmm2	;# constant 30-rsq*lu*lu 
	mulps   xmm0, xmm3	;# lu*(3-rsq*lu*lu) 
	mulps   xmm0, [esp + nb333_half]
	movaps  [esp + nb333_rinvH1], xmm0	;# rinvH1  
	mulps   xmm6, xmm0
	movaps  [esp + nb333_rH1], xmm6

	;# rsqH2 - seed to xmm2 
	rsqrtps xmm2, xmm5
	movaps  xmm3, xmm2
	mulps   xmm2, xmm2
	movaps  xmm0, [esp + nb333_three]
	mulps   xmm2, xmm5	;# rsq*lu*lu 
	subps   xmm0, xmm2	;# constant 30-rsq*lu*lu 
	mulps   xmm0, xmm3	;# lu*(3-rsq*lu*lu) 
	mulps   xmm0, [esp + nb333_half]
	movaps  [esp + nb333_rinvH2], xmm0	;# rinvH2 
	mulps   xmm5, xmm0
	movaps  [esp + nb333_rH2], xmm5

	;# rsqM - seed to xmm2 
	rsqrtps xmm2, xmm4
	movaps  xmm3, xmm2
	mulps   xmm2, xmm2
	movaps  xmm0, [esp + nb333_three]
	mulps   xmm2, xmm4	;# rsq*lu*lu 
	subps   xmm0, xmm2	;# constant 30-rsq*lu*lu 
	mulps   xmm0, xmm3	;# lu*(3-rsq*lu*lu) 
	mulps   xmm0, [esp + nb333_half]
	movaps  [esp + nb333_rinvM], xmm0	;# rinvM 
	mulps   xmm4, xmm0
	movaps  [esp + nb333_rM], xmm4	
	
	;# Do the O LJ table interaction directly.
	rsqrtps xmm2, xmm7
	movaps  xmm3, xmm2
	mulps   xmm2, xmm2
	movaps  xmm0, [esp + nb333_three]
	mulps   xmm2, xmm7	;# rsq*lu*lu 
	subps   xmm0, xmm2	;# constant 30-rsq*lu*lu 
	mulps   xmm0, xmm3	;# lu*(3-rsq*lu*lu) 
	mulps   xmm0, [esp + nb333_half] ;# rinv
	
	movaps xmm1, xmm0
	mulps  xmm1, xmm7	;# xmm1=r
	mulps  xmm1, [esp + nb333_tsc] ;# r*tabscale
	
	movhlps xmm2, xmm1
	cvttps2pi mm6, xmm1
	cvttps2pi mm7, xmm2 	;# mm6/mm7 contain lu indices 
	cvtpi2ps xmm3, mm6
	cvtpi2ps xmm2, mm7
	movlhps  xmm3, xmm2
	subps    xmm1, xmm3	;# xmm1=eps 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2   	;# xmm2=eps2 
	pslld   mm6, 2
	pslld   mm7, 2
	
	movd mm0, eax
	movd mm1, ebx
	movd mm2, ecx
	movd mm3, edx

	mov  esi, [ebp + nb333_VFtab]
	movd eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	lea   eax, [eax + eax*2]
	lea   ebx, [ebx + ebx*2]
	lea   ecx, [ecx + ecx*2]
	lea   edx, [edx + edx*2]

	;# load dispersion table data into xmm4-xmm7 
	movlps xmm5, [esi + eax*4 + 16]
	movlps xmm7, [esi + ecx*4 + 16]
	movhps xmm5, [esi + ebx*4 + 16]
	movhps xmm7, [esi + edx*4 + 16] ;# got half coulomb table 

	movaps xmm4, xmm5
	shufps xmm4, xmm7, 136  ;# constant 10001000
	shufps xmm5, xmm7, 221  ;# constant 11011101

	movlps xmm7, [esi + eax*4 + 24]
	movlps xmm3, [esi + ecx*4 + 24]
	movhps xmm7, [esi + ebx*4 + 24]
	movhps xmm3, [esi + edx*4 + 24] ;# other half of coulomb table  
	movaps xmm6, xmm7
	shufps xmm6, xmm3, 136  ;# constant 10001000
	shufps xmm7, xmm3, 221  ;# constant 11011101

	;# dispersion table YFGH ready in xmm4-xmm7
	mulps  xmm6, xmm1   	;# xmm6=Geps 
	mulps  xmm7, xmm2   	;# xmm7=Heps2 
	addps  xmm5, xmm6
	addps  xmm5, xmm7   	;# xmm5=Fp 
	mulps  xmm7, [esp + nb333_two]   	;# two*Heps2 
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 

	movaps xmm4, [esp + nb333_c6]
	mulps  xmm7, xmm4	;# fijD 
	mulps  xmm5, xmm4	;# Vvdw6 

	;# put scalar force on stack (borrow rinvO) 
	;# Update Vvdwtot directly	
	addps  xmm5, [esp + nb333_Vvdwtot]
	movaps [esp + nb333_rinvO], xmm7 ;# fscal 
	movaps [esp + nb333_Vvdwtot], xmm5

	;# load repulsion table data into xmm4-xmm7
	movlps xmm5, [esi + eax*4 + 32]
	movlps xmm7, [esi + ecx*4 + 32]
	movhps xmm5, [esi + ebx*4 + 32]
	movhps xmm7, [esi + edx*4 + 32] ;# got half coulomb table 

	movaps xmm4, xmm5
	shufps xmm4, xmm7, 136  ;# constant 10001000
	shufps xmm5, xmm7, 221  ;# constant 11011101

	movlps xmm7, [esi + eax*4 + 40]
	movlps xmm3, [esi + ecx*4 + 40]
	movhps xmm7, [esi + ebx*4 + 40]
	movhps xmm3, [esi + edx*4 + 40] ;# other half of coulomb table  
	movaps xmm6, xmm7
	shufps xmm6, xmm3, 136  ;# constant 10001000
	shufps xmm7, xmm3, 221  ;# constant 11011101

	;# repulsion table YFGH ready in xmm4-xmm7
		
	mulps  xmm6, xmm1   	;# xmm6=Geps 
	mulps  xmm7, xmm2   	;# xmm7=Heps2 
	addps  xmm5, xmm6
	addps  xmm5, xmm7   	;# xmm5=Fp 
	mulps  xmm7, [esp + nb333_two]   	;# two*Heps2 
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 
 
	movaps xmm4, [esp + nb333_c12]
	mulps  xmm7, xmm4 ;# fijR 
	mulps  xmm5, xmm4 ;# Vvdw12 
	addps  xmm7, [esp + nb333_rinvO] ;# fscal was temp. stored in rinvO

	addps  xmm5, [esp + nb333_Vvdwtot]
	movaps [esp + nb333_Vvdwtot], xmm5

	xorps xmm1, xmm1
	mulps xmm7, [esp + nb333_tsc]
	mulps xmm7, xmm0
	subps  xmm1, xmm7	;# fscal
	movaps xmm3, [esp + nb333_dxO]
	movaps xmm4, [esp + nb333_dyO]
	movaps xmm5, [esp + nb333_dzO]
	mulps  xmm3, xmm1
	mulps  xmm4, xmm1
	mulps  xmm5, xmm1	;# tx in xmm3-xmm5

	;# update O forces 
	movaps xmm0, [esp + nb333_fixO]
	movaps xmm1, [esp + nb333_fiyO]
	movaps xmm2, [esp + nb333_fizO]
	addps  xmm0, xmm3
	addps  xmm1, xmm4
	addps  xmm2, xmm5
	movaps [esp + nb333_fixO], xmm0
	movaps [esp + nb333_fiyO], xmm1
	movaps [esp + nb333_fizO], xmm2
	;# update j forces with water O 
	movaps [esp + nb333_fjx], xmm3
	movaps [esp + nb333_fjy], xmm4
	movaps [esp + nb333_fjz], xmm5

	;# Do H1 interaction
	mov  esi, [ebp + nb333_VFtab]
	
	movaps xmm7, [esp + nb333_rH1]
	mulps   xmm7, [esp + nb333_tsc]
	movhlps xmm4, xmm7
	cvttps2pi mm6, xmm7
	cvttps2pi mm7, xmm4	;# mm6/mm7 contain lu indices 
	
	cvtpi2ps xmm3, mm6
	cvtpi2ps xmm4, mm7
	movlhps xmm3, xmm4
	
	subps xmm7, xmm3
	movaps xmm1, xmm7	;# xmm1=eps 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=eps2 
	pslld mm6, 2
	pslld mm7, 2
			
	movd eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	lea   eax, [eax + eax*2]
	lea   ebx, [ebx + ebx*2]
	lea   ecx, [ecx + ecx*2]
	lea   edx, [edx + edx*2]

	movlps xmm5, [esi + eax*4]
	movlps xmm7, [esi + ecx*4]
	movhps xmm5, [esi + ebx*4]
	movhps xmm7, [esi + edx*4] ;# got half coulomb table 

	movaps xmm4, xmm5
	shufps xmm4, xmm7, 136  ;# constant 10001000
	shufps xmm5, xmm7, 221  ;# constant 11011101

	movlps xmm7, [esi + eax*4 + 8]
	movlps xmm3, [esi + ecx*4 + 8]
	movhps xmm7, [esi + ebx*4 + 8]
	movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table  
	movaps xmm6, xmm7
	shufps xmm6, xmm3, 136  ;# constant 10001000
	shufps xmm7, xmm3, 221  ;# constant 11011101
	;# coulomb table ready, in xmm4-xmm7      
        
	mulps  xmm6, xmm1   	;# xmm6=Geps 
	mulps  xmm7, xmm2   	;# xmm7=Heps2 
	addps  xmm5, xmm6
	addps  xmm5, xmm7   	;# xmm5=Fp        
	mulps  xmm7, [esp + nb333_two]   	;# two*Heps2 
	movaps xmm0, [esp + nb333_qqH]
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 
	mulps  xmm5, xmm0 ;# vcoul=qq*VV  
	mulps  xmm7, xmm0 ;# fijC=FF*qq 
	;# at this point mm5 contains vcoul and xmm7 fijC 
	;# increment vcoul 
	xorps  xmm4, xmm4
	addps  xmm5, [esp + nb333_vctot]
	mulps  xmm7, [esp + nb333_rinvH1]
	movaps [esp + nb333_vctot], xmm5 
	mulps  xmm7, [esp + nb333_tsc]
	subps xmm4, xmm7

	movaps xmm0, [esp + nb333_dxH1]
	movaps xmm1, [esp + nb333_dyH1]
	movaps xmm2, [esp + nb333_dzH1]
	mulps  xmm0, xmm4
	mulps  xmm1, xmm4
	mulps  xmm2, xmm4

	;# update H1 forces 
	movaps xmm3, [esp + nb333_fixH1]
	movaps xmm4, [esp + nb333_fiyH1]
	movaps xmm7, [esp + nb333_fizH1]
	addps  xmm3, xmm0
	addps  xmm4, xmm1
	addps  xmm7, xmm2
	movaps [esp + nb333_fixH1], xmm3
	movaps [esp + nb333_fiyH1], xmm4
	movaps [esp + nb333_fizH1], xmm7
	;# update j forces with water H1 
	addps  xmm0, [esp + nb333_fjx]
	addps  xmm1, [esp + nb333_fjy]
	addps  xmm2, [esp + nb333_fjz]
	movaps [esp + nb333_fjx], xmm0
	movaps [esp + nb333_fjy], xmm1
	movaps [esp + nb333_fjz], xmm2

	;# Done with H1, do H2 interactions 
	movaps xmm7, [esp + nb333_rH2]
	mulps   xmm7, [esp + nb333_tsc]
	movhlps xmm4, xmm7
	cvttps2pi mm6, xmm7
	cvttps2pi mm7, xmm4	;# mm6/mm7 contain lu indices 
	
	cvtpi2ps xmm3, mm6
	cvtpi2ps xmm4, mm7
	movlhps xmm3, xmm4
	
	subps xmm7, xmm3
	movaps xmm1, xmm7	;# xmm1=eps 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=eps2 
	pslld mm6, 2
	pslld mm7, 2
		
	movd eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	lea   eax, [eax + eax*2]
	lea   ebx, [ebx + ebx*2]
	lea   ecx, [ecx + ecx*2]
	lea   edx, [edx + edx*2]

	movlps xmm5, [esi + eax*4]
	movlps xmm7, [esi + ecx*4]
	movhps xmm5, [esi + ebx*4]
	movhps xmm7, [esi + edx*4] ;# got half coulomb table 

	movaps xmm4, xmm5
	shufps xmm4, xmm7, 136  ;# constant 10001000
	shufps xmm5, xmm7, 221  ;# constant 11011101

	movlps xmm7, [esi + eax*4 + 8]
	movlps xmm3, [esi + ecx*4 + 8]
	movhps xmm7, [esi + ebx*4 + 8]
	movhps xmm3, [esi + edx*4 + 8] ;# other half of coulomb table  
	movaps xmm6, xmm7
	shufps xmm6, xmm3, 136  ;# constant 10001000
	shufps xmm7, xmm3, 221  ;# constant 11011101
	;# coulomb table ready, in xmm4-xmm7      
        
	mulps  xmm6, xmm1   	;# xmm6=Geps 
	mulps  xmm7, xmm2   	;# xmm7=Heps2 
	addps  xmm5, xmm6
	addps  xmm5, xmm7   	;# xmm5=Fp        
	mulps  xmm7, [esp + nb333_two]   	;# two*Heps2 
	movaps xmm0, [esp + nb333_qqH]
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 
	mulps  xmm5, xmm0 ;# vcoul=qq*VV  
	mulps  xmm7, xmm0 ;# fijC=FF*qq 
	;# at this point mm5 contains vcoul and xmm0 fijC 
	;# increment vcoul 
	xorps  xmm4, xmm4
	addps  xmm5, [esp + nb333_vctot]
	mulps  xmm7, [esp + nb333_rinvH2]
	movaps [esp + nb333_vctot], xmm5 
	mulps  xmm7, [esp + nb333_tsc]
	subps  xmm4, xmm7

	movaps xmm0, [esp + nb333_dxH2]
	movaps xmm1, [esp + nb333_dyH2]
	movaps xmm2, [esp + nb333_dzH2]
	mulps  xmm0, xmm4
	mulps  xmm1, xmm4
	mulps  xmm2, xmm4

	movd eax, mm0   
	movd ebx, mm1
	movd ecx, mm2
	movd edx, mm3
	
	;# update H2 forces 
	movaps xmm3, [esp + nb333_fixH2]
	movaps xmm4, [esp + nb333_fiyH2]
	movaps xmm7, [esp + nb333_fizH2]
	addps  xmm3, xmm0
	addps  xmm4, xmm1
	addps  xmm7, xmm2
	movaps [esp + nb333_fixH2], xmm3
	movaps [esp + nb333_fiyH2], xmm4
	movaps [esp + nb333_fizH2], xmm7
	addps xmm0, [esp + nb333_fjx]
    	addps xmm1, [esp + nb333_fjy]
    	addps xmm2, [esp + nb333_fjz]
	movaps [esp + nb333_fjx], xmm0
	movaps [esp + nb333_fjy], xmm1
	movaps [esp + nb333_fjz], xmm2

	;# Done with H2, do M interactions 
	movaps xmm7, [esp + nb333_rM]
	mulps   xmm7, [esp + nb333_tsc]
	movhlps xmm4, xmm7
	cvttps2pi mm6, xmm7
	cvttps2pi mm7, xmm4	;# mm6/mm7 contain lu indices 
	
	cvtpi2ps xmm3, mm6
	cvtpi2ps xmm4, mm7
	movlhps xmm3, xmm4
	
	subps xmm7, xmm3
	movaps xmm1, xmm7	;# xmm1=eps 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=eps2 
	pslld mm6, 2
	pslld mm7, 2
		
	movd eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	lea   eax, [eax + eax*2]
	lea   ebx, [ebx + ebx*2]
	lea   ecx, [ecx + ecx*2]
	lea   edx, [edx + edx*2]

	movlps xmm5, [esi + eax*4]
	movlps xmm7, [esi + ecx*4]
	movhps xmm5, [esi + ebx*4]
	movhps xmm7, [esi + edx*4] ;# got half coulomb table