nb_kernel332_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,165 行 · 第 1/5 页

	movaps xmm0, xmm1
	movaps xmm2, xmm1		

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb332_dxOO]
	mulps xmm1, [esp + nb332_dyOO]
	mulps xmm2, [esp + nb332_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb332_fixO]
	addps xmm1, [esp + nb332_fiyO]
	addps xmm2, [esp + nb332_fizO]
	movaps [esp + nb332_fjxO], xmm3
	movaps [esp + nb332_fjyO], xmm4
	movaps [esp + nb332_fjzO], xmm5
	movaps [esp + nb332_fixO], xmm0
	movaps [esp + nb332_fiyO], xmm1
	movaps [esp + nb332_fizO], xmm2

	;# O-H1 interaction 
	movaps xmm0, [esp + nb332_rinvOH1]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb332_rsqOH1] ;# xmm1=r 
	mulps  xmm1, [esp + nb332_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

    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 + nb332_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb332_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 + nb332_vctot]
    movaps [esp + nb332_vctot], xmm5
	xorps  xmm1, xmm1
	mulps  xmm3,  [esp + nb332_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 + nb332_dxOH1]
	mulps xmm1, [esp + nb332_dyOH1]
	mulps xmm2, [esp + nb332_dzOH1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb332_fixO]
	addps xmm1, [esp + nb332_fiyO]
	addps xmm2, [esp + nb332_fizO]
	movaps [esp + nb332_fjxH1], xmm3
	movaps [esp + nb332_fjyH1], xmm4
	movaps [esp + nb332_fjzH1], xmm5
	movaps [esp + nb332_fixO], xmm0
	movaps [esp + nb332_fiyO], xmm1
	movaps [esp + nb332_fizO], xmm2

	;# O-H2 interaction  
	movaps xmm0, [esp + nb332_rinvOH2]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb332_rsqOH2] ;# xmm1=r 
	mulps  xmm1, [esp + nb332_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

    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 + nb332_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb332_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 + nb332_vctot]
    movaps [esp + nb332_vctot], xmm5
	xorps  xmm1, xmm1
	mulps  xmm3,  [esp + nb332_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 + nb332_dxOH2]
	mulps xmm1, [esp + nb332_dyOH2]
	mulps xmm2, [esp + nb332_dzOH2]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb332_fixO]
	addps xmm1, [esp + nb332_fiyO]
	addps xmm2, [esp + nb332_fizO]
	movaps [esp + nb332_fjxH2], xmm3
	movaps [esp + nb332_fjyH2], xmm4
	movaps [esp + nb332_fjzH2], xmm5
	movaps [esp + nb332_fixO], xmm0
	movaps [esp + nb332_fiyO], xmm1
	movaps [esp + nb332_fizO], xmm2

	;# H1-O interaction 
	movaps xmm0, [esp + nb332_rinvH1O]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb332_rsqH1O] ;# xmm1=r 
	mulps  xmm1, [esp + nb332_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

    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 + nb332_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb332_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 + nb332_vctot]
    movaps [esp + nb332_vctot], xmm5
	xorps  xmm1, xmm1
	mulps  xmm3,  [esp + nb332_tsc]
	mulps  xmm3, xmm0
	subps  xmm1, xmm3

	movaps xmm0, xmm1
	movaps xmm2, xmm1
	
	movaps xmm3, [esp + nb332_fjxO]
	movaps xmm4, [esp + nb332_fjyO]
	movaps xmm5, [esp + nb332_fjzO]
	mulps xmm0, [esp + nb332_dxH1O]
	mulps xmm1, [esp + nb332_dyH1O]
	mulps xmm2, [esp + nb332_dzH1O]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb332_fixH1]
	addps xmm1, [esp + nb332_fiyH1]
	addps xmm2, [esp + nb332_fizH1]
	movaps [esp + nb332_fjxO], xmm3
	movaps [esp + nb332_fjyO], xmm4
	movaps [esp + nb332_fjzO], xmm5
	movaps [esp + nb332_fixH1], xmm0
	movaps [esp + nb332_fiyH1], xmm1
	movaps [esp + nb332_fizH1], xmm2

	;# H1-H1 interaction 
	movaps xmm0, [esp + nb332_rinvH1H1]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb332_rsqH1H1] ;# xmm1=r 
	mulps  xmm1, [esp + nb332_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

    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 + nb332_two]       ;# two*Heps2 
    movaps xmm3, [esp + nb332_qqHH]
    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 + nb332_vctot]
    movaps [esp + nb332_vctot], xmm5
	xorps  xmm1, xmm1
	mulps  xmm3,  [esp + nb332_tsc]
	mulps  xmm3, xmm0
	subps  xmm1, xmm3

	movaps xmm0, xmm1
	movaps xmm2, xmm1
	
	movaps xmm3, [esp + nb332_fjxH1]
	movaps xmm4, [esp + nb332_fjyH1]
	movaps xmm5, [esp + nb332_fjzH1]
	mulps xmm0, [esp + nb332_dxH1H1]
	mulps xmm1, [esp + nb332_dyH1H1]
	mulps xmm2, [esp + nb332_dzH1H1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb332_fixH1]
	addps xmm1, [esp + nb332_fiyH1]
	addps xmm2, [esp + nb332_fizH1]
	movaps [esp + nb332_fjxH1], xmm3
	movaps [esp + nb332_fjyH1], xmm4
	movaps [esp + nb332_fjzH1], xmm5
	movaps [esp + nb332_fixH1], xmm0
	movaps [esp + nb332_fiyH1], xmm1
	movaps [esp + nb332_fizH1], xmm2

	;# H1-H2 interaction 
	movaps xmm0, [esp + nb332_rinvH1H2]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb332_rsqH1H2] ;# xmm1=r 
	mulps  xmm1, [esp + nb332_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

    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