nb_kernel312_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,216 行 · 第 1/5 页

	
	movaps xmm0, xmm2
	movaps xmm1, xmm3
	unpcklps xmm0, xmm5	;# xmm0= jxOa  jxOb  jyOa  jyOb 
	unpcklps xmm1, xmm6	;# xmm1= jxH1a jxH1b jyH1a jyH1b 
	unpckhps xmm2, xmm5	;# xmm2= jxOc  jxOd  jyOc  jyOd 
	unpckhps xmm3, xmm6	;# xmm3= jxH1c jxH1d jyH1c jyH1d 
	movaps xmm5, xmm4
	movaps   xmm6, xmm0
	unpcklps xmm4, xmm7	;# xmm4= jxH2a jxH2b jyH2a jyH2b 		
	unpckhps xmm5, xmm7	;# xmm5= jxH2c jxH2d jyH2c jyH2d 
	movaps   xmm7, xmm1
	movlhps  xmm0, xmm2	;# xmm0= jxOa  jxOb  jxOc  jxOd 
	movaps [esp + nb312_jxO], xmm0
	movhlps  xmm2, xmm6	;# xmm2= jyOa  jyOb  jyOc  jyOd 
	movaps [esp + nb312_jyO], xmm2
	movlhps  xmm1, xmm3
	movaps [esp + nb312_jxH1], xmm1
	movhlps  xmm3, xmm7
	movaps   xmm6, xmm4
	movaps [esp + nb312_jyH1], xmm3
	movlhps  xmm4, xmm5
	movaps [esp + nb312_jxH2], xmm4
	movhlps  xmm5, xmm6
	movaps [esp + nb312_jyH2], xmm5

	movss  xmm0, [esi + eax*4 + 8]
	movss  xmm1, [esi + eax*4 + 20]
	movss  xmm2, [esi + eax*4 + 32]

	movss  xmm3, [esi + ecx*4 + 8]
	movss  xmm4, [esi + ecx*4 + 20]
	movss  xmm5, [esi + ecx*4 + 32]

	movhps xmm0, [esi + ebx*4 + 4]
	movhps xmm1, [esi + ebx*4 + 16]
	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 + nb312_jzO],  xmm0
	movaps [esp + nb312_jzH1],  xmm1
	movaps [esp + nb312_jzH2],  xmm2

	movaps xmm0, [esp + nb312_ixO]
	movaps xmm1, [esp + nb312_iyO]
	movaps xmm2, [esp + nb312_izO]
	movaps xmm3, [esp + nb312_ixO]
	movaps xmm4, [esp + nb312_iyO]
	movaps xmm5, [esp + nb312_izO]
	subps  xmm0, [esp + nb312_jxO]
	subps  xmm1, [esp + nb312_jyO]
	subps  xmm2, [esp + nb312_jzO]
	subps  xmm3, [esp + nb312_jxH1]
	subps  xmm4, [esp + nb312_jyH1]
	subps  xmm5, [esp + nb312_jzH1]
	movaps [esp + nb312_dxOO], xmm0
	movaps [esp + nb312_dyOO], xmm1
	movaps [esp + nb312_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb312_dxOH1], xmm3
	movaps [esp + nb312_dyOH1], xmm4
	movaps [esp + nb312_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 + nb312_rsqOO], xmm0
	movaps [esp + nb312_rsqOH1], xmm3

	movaps xmm0, [esp + nb312_ixO]
	movaps xmm1, [esp + nb312_iyO]
	movaps xmm2, [esp + nb312_izO]
	movaps xmm3, [esp + nb312_ixH1]
	movaps xmm4, [esp + nb312_iyH1]
	movaps xmm5, [esp + nb312_izH1]
	subps  xmm0, [esp + nb312_jxH2]
	subps  xmm1, [esp + nb312_jyH2]
	subps  xmm2, [esp + nb312_jzH2]
	subps  xmm3, [esp + nb312_jxO]
	subps  xmm4, [esp + nb312_jyO]
	subps  xmm5, [esp + nb312_jzO]
	movaps [esp + nb312_dxOH2], xmm0
	movaps [esp + nb312_dyOH2], xmm1
	movaps [esp + nb312_dzOH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb312_dxH1O], xmm3
	movaps [esp + nb312_dyH1O], xmm4
	movaps [esp + nb312_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 + nb312_rsqOH2], xmm0
	movaps [esp + nb312_rsqH1O], xmm3

	movaps xmm0, [esp + nb312_ixH1]
	movaps xmm1, [esp + nb312_iyH1]
	movaps xmm2, [esp + nb312_izH1]
	movaps xmm3, [esp + nb312_ixH1]
	movaps xmm4, [esp + nb312_iyH1]
	movaps xmm5, [esp + nb312_izH1]
	subps  xmm0, [esp + nb312_jxH1]
	subps  xmm1, [esp + nb312_jyH1]
	subps  xmm2, [esp + nb312_jzH1]
	subps  xmm3, [esp + nb312_jxH2]
	subps  xmm4, [esp + nb312_jyH2]
	subps  xmm5, [esp + nb312_jzH2]
	movaps [esp + nb312_dxH1H1], xmm0
	movaps [esp + nb312_dyH1H1], xmm1
	movaps [esp + nb312_dzH1H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb312_dxH1H2], xmm3
	movaps [esp + nb312_dyH1H2], xmm4
	movaps [esp + nb312_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 + nb312_rsqH1H1], xmm0
	movaps [esp + nb312_rsqH1H2], xmm3

	movaps xmm0, [esp + nb312_ixH2]
	movaps xmm1, [esp + nb312_iyH2]
	movaps xmm2, [esp + nb312_izH2]
	movaps xmm3, [esp + nb312_ixH2]
	movaps xmm4, [esp + nb312_iyH2]
	movaps xmm5, [esp + nb312_izH2]
	subps  xmm0, [esp + nb312_jxO]
	subps  xmm1, [esp + nb312_jyO]
	subps  xmm2, [esp + nb312_jzO]
	subps  xmm3, [esp + nb312_jxH1]
	subps  xmm4, [esp + nb312_jyH1]
	subps  xmm5, [esp + nb312_jzH1]
	movaps [esp + nb312_dxH2O], xmm0
	movaps [esp + nb312_dyH2O], xmm1
	movaps [esp + nb312_dzH2O], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb312_dxH2H1], xmm3
	movaps [esp + nb312_dyH2H1], xmm4
	movaps [esp + nb312_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 + nb312_rsqH2O], xmm0
	movaps [esp + nb312_rsqH2H1], xmm4

	movaps xmm0, [esp + nb312_ixH2]
	movaps xmm1, [esp + nb312_iyH2]
	movaps xmm2, [esp + nb312_izH2]
	subps  xmm0, [esp + nb312_jxH2]
	subps  xmm1, [esp + nb312_jyH2]
	subps  xmm2, [esp + nb312_jzH2]
	movaps [esp + nb312_dxH2H2], xmm0
	movaps [esp + nb312_dyH2H2], xmm1
	movaps [esp + nb312_dzH2H2], xmm2
	mulps xmm0, xmm0
	mulps xmm1, xmm1
	mulps xmm2, xmm2
	addps xmm0, xmm1
	addps xmm0, xmm2
	movaps [esp + nb312_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 + nb312_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 + nb312_half] ;# rinvH2H2 
	mulps   xmm7, [esp + nb312_half] ;# rinvH2H1 
	movaps  [esp + nb312_rinvH2H2], xmm3
	movaps  [esp + nb312_rinvH2H1], xmm7
		
	rsqrtps xmm1, [esp + nb312_rsqOO]
	rsqrtps xmm5, [esp + nb312_rsqOH1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb312_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb312_rsqOO]
	mulps   xmm5, [esp + nb312_rsqOH1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb312_half] 
	mulps   xmm7, [esp + nb312_half]
	movaps  [esp + nb312_rinvOO], xmm3
	movaps  [esp + nb312_rinvOH1], xmm7
	
	rsqrtps xmm1, [esp + nb312_rsqOH2]
	rsqrtps xmm5, [esp + nb312_rsqH1O]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb312_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb312_rsqOH2]
	mulps   xmm5, [esp + nb312_rsqH1O]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb312_half] 
	mulps   xmm7, [esp + nb312_half]
	movaps  [esp + nb312_rinvOH2], xmm3
	movaps  [esp + nb312_rinvH1O], xmm7
	
	rsqrtps xmm1, [esp + nb312_rsqH1H1]
	rsqrtps xmm5, [esp + nb312_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb312_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb312_rsqH1H1]
	mulps   xmm5, [esp + nb312_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb312_half] 
	mulps   xmm7, [esp + nb312_half]
	movaps  [esp + nb312_rinvH1H1], xmm3
	movaps  [esp + nb312_rinvH1H2], xmm7
	
	rsqrtps xmm1, [esp + nb312_rsqH2O]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb312_three]
	mulps   xmm1, [esp + nb312_rsqH2O]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb312_half] 
	movaps  [esp + nb312_rinvH2O], xmm3

	;# start with OO interaction 
	movaps xmm0, [esp + nb312_rinvOO]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb312_rsqOO] ;# xmm1=r 
	mulps  xmm1, [esp + nb312_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 + nb312_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 + nb312_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb312_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 + nb312_vctot]
    movaps [esp + nb312_vctot], xmm5
	mulps  xmm3, [esp + nb312_tsc]
	
	;# start doing lj 
	movaps xmm2, xmm0
	mulps  xmm2, xmm2
	movaps xmm1, xmm2
	mulps  xmm1, xmm2
	mulps  xmm1, xmm2	;# xmm1=rinvsix 
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=rinvtwelve 
	mulps  xmm1, [esp + nb312_c6]
	mulps  xmm2, [esp + nb312_c12]
	movaps xmm4, xmm2
	subps  xmm4, xmm1
	addps  xmm4, [esp + nb312_Vvdwtot]
	mulps  xmm1, [esp + nb312_six]
	mulps  xmm2, [esp + nb312_twelve]
	movaps [esp + nb312_Vvdwtot], xmm4
	subps  xmm2, xmm1
	mulps  xmm2, xmm0

	subps  xmm2, xmm3
	mulps  xmm0, xmm2
	
	movaps xmm1, xmm0
	movaps xmm2, xmm0		

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb312_dxOO]
	mulps xmm1, [esp + nb312_dyOO]
	mulps xmm2, [esp + nb312_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb312_fixO]
	addps xmm1, [esp + nb312_fiyO]
	addps xmm2, [esp + nb312_fizO]
	movaps [esp + nb312_fjxO], xmm3
	movaps [esp + nb312_fjyO], xmm4
	movaps [esp + nb312_fjzO], xmm5
	movaps [esp + nb312_fixO], xmm0
	movaps [esp + nb312_fiyO], xmm1
	movaps [esp + nb312_fizO], xmm2

	;# O-H1 interaction 
	movaps xmm0, [esp + nb312_rinvOH1]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb312_rsqOH1] ;# xmm1=r 
	mulps  xmm1, [esp + nb312_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 + nb312_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb312_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