nb_kernel302_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,258 行 · 第 1/5 页

	movhps xmm2, [esi + ebx*4 + 28]
	
	movhps xmm3, [esi + edx*4 + 4]
	movhps xmm4, [esi + edx*4 + 16]
	movhps xmm5, [esi + edx*4 + 28]
	
	shufps xmm0, xmm3, 204  ;# constant 11001100
	shufps xmm1, xmm4, 204  ;# constant 11001100
	shufps xmm2, xmm5, 204  ;# constant 11001100
	movaps [esp + nb302_jzO],  xmm0
	movaps [esp + nb302_jzH1],  xmm1
	movaps [esp + nb302_jzH2],  xmm2

	movaps xmm0, [esp + nb302_ixO]
	movaps xmm1, [esp + nb302_iyO]
	movaps xmm2, [esp + nb302_izO]
	movaps xmm3, [esp + nb302_ixO]
	movaps xmm4, [esp + nb302_iyO]
	movaps xmm5, [esp + nb302_izO]
	subps  xmm0, [esp + nb302_jxO]
	subps  xmm1, [esp + nb302_jyO]
	subps  xmm2, [esp + nb302_jzO]
	subps  xmm3, [esp + nb302_jxH1]
	subps  xmm4, [esp + nb302_jyH1]
	subps  xmm5, [esp + nb302_jzH1]
	movaps [esp + nb302_dxOO], xmm0
	movaps [esp + nb302_dyOO], xmm1
	movaps [esp + nb302_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb302_dxOH1], xmm3
	movaps [esp + nb302_dyOH1], xmm4
	movaps [esp + nb302_dzOH1], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb302_rsqOO], xmm0
	movaps [esp + nb302_rsqOH1], xmm3

	movaps xmm0, [esp + nb302_ixO]
	movaps xmm1, [esp + nb302_iyO]
	movaps xmm2, [esp + nb302_izO]
	movaps xmm3, [esp + nb302_ixH1]
	movaps xmm4, [esp + nb302_iyH1]
	movaps xmm5, [esp + nb302_izH1]
	subps  xmm0, [esp + nb302_jxH2]
	subps  xmm1, [esp + nb302_jyH2]
	subps  xmm2, [esp + nb302_jzH2]
	subps  xmm3, [esp + nb302_jxO]
	subps  xmm4, [esp + nb302_jyO]
	subps  xmm5, [esp + nb302_jzO]
	movaps [esp + nb302_dxOH2], xmm0
	movaps [esp + nb302_dyOH2], xmm1
	movaps [esp + nb302_dzOH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb302_dxH1O], xmm3
	movaps [esp + nb302_dyH1O], xmm4
	movaps [esp + nb302_dzH1O], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb302_rsqOH2], xmm0
	movaps [esp + nb302_rsqH1O], xmm3

	movaps xmm0, [esp + nb302_ixH1]
	movaps xmm1, [esp + nb302_iyH1]
	movaps xmm2, [esp + nb302_izH1]
	movaps xmm3, [esp + nb302_ixH1]
	movaps xmm4, [esp + nb302_iyH1]
	movaps xmm5, [esp + nb302_izH1]
	subps  xmm0, [esp + nb302_jxH1]
	subps  xmm1, [esp + nb302_jyH1]
	subps  xmm2, [esp + nb302_jzH1]
	subps  xmm3, [esp + nb302_jxH2]
	subps  xmm4, [esp + nb302_jyH2]
	subps  xmm5, [esp + nb302_jzH2]
	movaps [esp + nb302_dxH1H1], xmm0
	movaps [esp + nb302_dyH1H1], xmm1
	movaps [esp + nb302_dzH1H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb302_dxH1H2], xmm3
	movaps [esp + nb302_dyH1H2], xmm4
	movaps [esp + nb302_dzH1H2], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm3, xmm4
	addps  xmm3, xmm5
	movaps [esp + nb302_rsqH1H1], xmm0
	movaps [esp + nb302_rsqH1H2], xmm3

	movaps xmm0, [esp + nb302_ixH2]
	movaps xmm1, [esp + nb302_iyH2]
	movaps xmm2, [esp + nb302_izH2]
	movaps xmm3, [esp + nb302_ixH2]
	movaps xmm4, [esp + nb302_iyH2]
	movaps xmm5, [esp + nb302_izH2]
	subps  xmm0, [esp + nb302_jxO]
	subps  xmm1, [esp + nb302_jyO]
	subps  xmm2, [esp + nb302_jzO]
	subps  xmm3, [esp + nb302_jxH1]
	subps  xmm4, [esp + nb302_jyH1]
	subps  xmm5, [esp + nb302_jzH1]
	movaps [esp + nb302_dxH2O], xmm0
	movaps [esp + nb302_dyH2O], xmm1
	movaps [esp + nb302_dzH2O], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb302_dxH2H1], xmm3
	movaps [esp + nb302_dyH2H1], xmm4
	movaps [esp + nb302_dzH2H1], xmm5
	mulps  xmm3, xmm3
	mulps  xmm4, xmm4
	mulps  xmm5, xmm5
	addps  xmm0, xmm1
	addps  xmm0, xmm2
	addps  xmm4, xmm3
	addps  xmm4, xmm5
	movaps [esp + nb302_rsqH2O], xmm0
	movaps [esp + nb302_rsqH2H1], xmm4

	movaps xmm0, [esp + nb302_ixH2]
	movaps xmm1, [esp + nb302_iyH2]
	movaps xmm2, [esp + nb302_izH2]
	subps  xmm0, [esp + nb302_jxH2]
	subps  xmm1, [esp + nb302_jyH2]
	subps  xmm2, [esp + nb302_jzH2]
	movaps [esp + nb302_dxH2H2], xmm0
	movaps [esp + nb302_dyH2H2], xmm1
	movaps [esp + nb302_dzH2H2], xmm2
	mulps xmm0, xmm0
	mulps xmm1, xmm1
	mulps xmm2, xmm2
	addps xmm0, xmm1
	addps xmm0, xmm2
	movaps [esp + nb302_rsqH2H2], xmm0
		
	;# start doing invsqrt use rsq values in xmm0, xmm4 
	rsqrtps xmm1, xmm0
	rsqrtps xmm5, xmm4
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb302_three]
	movaps  xmm7, xmm3
	mulps   xmm1, xmm0
	mulps   xmm5, xmm4
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb302_half] ;# rinvH2H2 
	mulps   xmm7, [esp + nb302_half] ;# rinvH2H1 
	movaps  [esp + nb302_rinvH2H2], xmm3
	movaps  [esp + nb302_rinvH2H1], xmm7
		
	rsqrtps xmm1, [esp + nb302_rsqOO]
	rsqrtps xmm5, [esp + nb302_rsqOH1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb302_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb302_rsqOO]
	mulps   xmm5, [esp + nb302_rsqOH1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb302_half] 
	mulps   xmm7, [esp + nb302_half]
	movaps  [esp + nb302_rinvOO], xmm3
	movaps  [esp + nb302_rinvOH1], xmm7
	
	rsqrtps xmm1, [esp + nb302_rsqOH2]
	rsqrtps xmm5, [esp + nb302_rsqH1O]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb302_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb302_rsqOH2]
	mulps   xmm5, [esp + nb302_rsqH1O]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb302_half] 
	mulps   xmm7, [esp + nb302_half]
	movaps  [esp + nb302_rinvOH2], xmm3
	movaps  [esp + nb302_rinvH1O], xmm7
	
	rsqrtps xmm1, [esp + nb302_rsqH1H1]
	rsqrtps xmm5, [esp + nb302_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb302_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb302_rsqH1H1]
	mulps   xmm5, [esp + nb302_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb302_half] 
	mulps   xmm7, [esp + nb302_half]
	movaps  [esp + nb302_rinvH1H1], xmm3
	movaps  [esp + nb302_rinvH1H2], xmm7
	
	rsqrtps xmm1, [esp + nb302_rsqH2O]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb302_three]
	mulps   xmm1, [esp + nb302_rsqH2O]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb302_half] 
	movaps  [esp + nb302_rinvH2O], xmm3

	;# start with OO interaction 
	movaps xmm0, [esp + nb302_rinvOO]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb302_rsqOO] ;# xmm1=r 
	mulps  xmm1, [esp + nb302_tsc]
		
	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 + nb302_VFtab]
	movd eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	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 + nb302_two]   	;# two*Heps2 
	movaps xmm3, [esp + nb302_qqOO]
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 
	mulps  xmm5, xmm3 ;# vcoul=qq*VV  
	mulps  xmm3, xmm7 ;# fijC=FF*qq 
	;# at this point mm5 contains vcoul and mm3 fijC 
	;# increment vcoul - then we can get rid of mm5 
	;# update vctot 
	addps  xmm5, [esp + nb302_vctot]
	xorps  xmm2, xmm2
	movaps [esp + nb302_vctot], xmm5
	mulps  xmm3, [esp + nb302_tsc]
	
	subps  xmm2, xmm3
	mulps  xmm0, xmm2
	
	movaps xmm1, xmm0
	movaps xmm2, xmm0		

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb302_dxOO]
	mulps xmm1, [esp + nb302_dyOO]
	mulps xmm2, [esp + nb302_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb302_fixO]
	addps xmm1, [esp + nb302_fiyO]
	addps xmm2, [esp + nb302_fizO]
	movaps [esp + nb302_fjxO], xmm3
	movaps [esp + nb302_fjyO], xmm4
	movaps [esp + nb302_fjzO], xmm5
	movaps [esp + nb302_fixO], xmm0
	movaps [esp + nb302_fiyO], xmm1
	movaps [esp + nb302_fizO], xmm2

	;# O-H1 interaction 
	movaps xmm0, [esp + nb302_rinvOH1]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb302_rsqOH1] ;# xmm1=r 
	mulps  xmm1, [esp + nb302_tsc]	
	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 eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	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 + nb302_two]   	;# two*Heps2 
	movaps xmm3, [esp + nb302_qqOH]
	addps  xmm7, xmm6
	addps  xmm7, xmm5 ;# xmm7=FF 
	mulps  xmm5, xmm1 ;# xmm5=eps*Fp 
	addps  xmm5, xmm4 ;# xmm5=VV 
	mulps  xmm5, xmm3 ;# vcoul=qq*VV  
	mulps  xmm3, xmm7 ;# fijC=FF*qq 
	;# at this point mm5 contains vcoul and mm3 fijC 

	addps  xmm5, [esp + nb302_vctot]
	movaps [esp + nb302_vctot], xmm5
	xorps  xmm1, xmm1
	mulps  xmm3,  [esp + nb302_tsc]
	mulps  xmm3, xmm0
	subps  xmm1, xmm3

	movaps xmm0, xmm1
	movaps xmm2, xmm1
	
	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb302_dxOH1]
	mulps xmm1, [esp + nb302_dyOH1]
	mulps xmm2, [esp + nb302_dzOH1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb302_fixO]
	addps xmm1, [esp + nb302_fiyO]
	addps xmm2, [esp + nb302_fizO]
	movaps [esp + nb302_fjxH1], xmm3
	movaps [esp + nb302_fjyH1], xmm4
	movaps [esp + nb302_fjzH1], xmm5
	movaps [esp + nb302_fixO], xmm0
	movaps [esp + nb302_fiyO], xmm1
	movaps [esp + nb302_fizO], xmm2

	;# O-H2 interaction  
	movaps xmm0, [esp + nb302_rinvOH2]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb302_rsqOH2] ;# xmm1=r 
	mulps  xmm1, [esp + nb302_tsc]	
	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 eax, mm6
	psrlq mm6, 32
	movd ecx, mm7
	psrlq mm7, 32
	movd ebx, mm6
	movd edx, mm7

	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