nb_kernel232_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,146 行 · 第 1/5 页

	movlps xmm6, [esi + ebx*4 + 12]
	movlps xmm7, [esi + ebx*4 + 24]

	movhps xmm2, [esi + ecx*4]
	movhps xmm3, [esi + ecx*4 + 12]
	movhps xmm4, [esi + ecx*4 + 24]

	movhps xmm5, [esi + edx*4]
	movhps xmm6, [esi + edx*4 + 12]
	movhps xmm7, [esi + edx*4 + 24]

	;# current state: 	
	;# xmm2= jxOa  jyOa  jxOc  jyOc 
	;# xmm3= jxH1a jyH1a jxH1c jyH1c 
	;# xmm4= jxH2a jyH2a jxH2c jyH2c 
	;# xmm5= jxOb  jyOb  jxOd  jyOd 
	;# xmm6= jxH1b jyH1b jxH1d jyH1d 
	;# xmm7= jxH2b jyH2b jxH2d jyH2d 
	
	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 + nb232_jxO], xmm0
	movhlps  xmm2, xmm6	;# xmm2= jyOa  jyOb  jyOc  jyOd 
	movaps [esp + nb232_jyO], xmm2
	movlhps  xmm1, xmm3
	movaps [esp + nb232_jxH1], xmm1
	movhlps  xmm3, xmm7
	movaps   xmm6, xmm4
	movaps [esp + nb232_jyH1], xmm3
	movlhps  xmm4, xmm5
	movaps [esp + nb232_jxH2], xmm4
	movhlps  xmm5, xmm6
	movaps [esp + nb232_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 + nb232_jzO],  xmm0
	movaps [esp + nb232_jzH1],  xmm1
	movaps [esp + nb232_jzH2],  xmm2

	movaps xmm0, [esp + nb232_ixO]
	movaps xmm1, [esp + nb232_iyO]
	movaps xmm2, [esp + nb232_izO]
	movaps xmm3, [esp + nb232_ixO]
	movaps xmm4, [esp + nb232_iyO]
	movaps xmm5, [esp + nb232_izO]
	subps  xmm0, [esp + nb232_jxO]
	subps  xmm1, [esp + nb232_jyO]
	subps  xmm2, [esp + nb232_jzO]
	subps  xmm3, [esp + nb232_jxH1]
	subps  xmm4, [esp + nb232_jyH1]
	subps  xmm5, [esp + nb232_jzH1]
	movaps [esp + nb232_dxOO], xmm0
	movaps [esp + nb232_dyOO], xmm1
	movaps [esp + nb232_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb232_dxOH1], xmm3
	movaps [esp + nb232_dyOH1], xmm4
	movaps [esp + nb232_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 + nb232_rsqOO], xmm0
	movaps [esp + nb232_rsqOH1], xmm3

	movaps xmm0, [esp + nb232_ixO]
	movaps xmm1, [esp + nb232_iyO]
	movaps xmm2, [esp + nb232_izO]
	movaps xmm3, [esp + nb232_ixH1]
	movaps xmm4, [esp + nb232_iyH1]
	movaps xmm5, [esp + nb232_izH1]
	subps  xmm0, [esp + nb232_jxH2]
	subps  xmm1, [esp + nb232_jyH2]
	subps  xmm2, [esp + nb232_jzH2]
	subps  xmm3, [esp + nb232_jxO]
	subps  xmm4, [esp + nb232_jyO]
	subps  xmm5, [esp + nb232_jzO]
	movaps [esp + nb232_dxOH2], xmm0
	movaps [esp + nb232_dyOH2], xmm1
	movaps [esp + nb232_dzOH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb232_dxH1O], xmm3
	movaps [esp + nb232_dyH1O], xmm4
	movaps [esp + nb232_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 + nb232_rsqOH2], xmm0
	movaps [esp + nb232_rsqH1O], xmm3

	movaps xmm0, [esp + nb232_ixH1]
	movaps xmm1, [esp + nb232_iyH1]
	movaps xmm2, [esp + nb232_izH1]
	movaps xmm3, [esp + nb232_ixH1]
	movaps xmm4, [esp + nb232_iyH1]
	movaps xmm5, [esp + nb232_izH1]
	subps  xmm0, [esp + nb232_jxH1]
	subps  xmm1, [esp + nb232_jyH1]
	subps  xmm2, [esp + nb232_jzH1]
	subps  xmm3, [esp + nb232_jxH2]
	subps  xmm4, [esp + nb232_jyH2]
	subps  xmm5, [esp + nb232_jzH2]
	movaps [esp + nb232_dxH1H1], xmm0
	movaps [esp + nb232_dyH1H1], xmm1
	movaps [esp + nb232_dzH1H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb232_dxH1H2], xmm3
	movaps [esp + nb232_dyH1H2], xmm4
	movaps [esp + nb232_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 + nb232_rsqH1H1], xmm0
	movaps [esp + nb232_rsqH1H2], xmm3

	movaps xmm0, [esp + nb232_ixH2]
	movaps xmm1, [esp + nb232_iyH2]
	movaps xmm2, [esp + nb232_izH2]
	movaps xmm3, [esp + nb232_ixH2]
	movaps xmm4, [esp + nb232_iyH2]
	movaps xmm5, [esp + nb232_izH2]
	subps  xmm0, [esp + nb232_jxO]
	subps  xmm1, [esp + nb232_jyO]
	subps  xmm2, [esp + nb232_jzO]
	subps  xmm3, [esp + nb232_jxH1]
	subps  xmm4, [esp + nb232_jyH1]
	subps  xmm5, [esp + nb232_jzH1]
	movaps [esp + nb232_dxH2O], xmm0
	movaps [esp + nb232_dyH2O], xmm1
	movaps [esp + nb232_dzH2O], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb232_dxH2H1], xmm3
	movaps [esp + nb232_dyH2H1], xmm4
	movaps [esp + nb232_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 + nb232_rsqH2O], xmm0
	movaps [esp + nb232_rsqH2H1], xmm4

	movaps xmm0, [esp + nb232_ixH2]
	movaps xmm1, [esp + nb232_iyH2]
	movaps xmm2, [esp + nb232_izH2]
	subps  xmm0, [esp + nb232_jxH2]
	subps  xmm1, [esp + nb232_jyH2]
	subps  xmm2, [esp + nb232_jzH2]
	movaps [esp + nb232_dxH2H2], xmm0
	movaps [esp + nb232_dyH2H2], xmm1
	movaps [esp + nb232_dzH2H2], xmm2
	mulps xmm0, xmm0
	mulps xmm1, xmm1
	mulps xmm2, xmm2
	addps xmm0, xmm1
	addps xmm0, xmm2
	movaps [esp + nb232_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 + nb232_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 + nb232_half] ;# rinvH2H2 
	mulps   xmm7, [esp + nb232_half] ;# rinvH2H1 
	movaps  [esp + nb232_rinvH2H2], xmm3
	movaps  [esp + nb232_rinvH2H1], xmm7
	
	rsqrtps xmm1, [esp + nb232_rsqOO]
	rsqrtps xmm5, [esp + nb232_rsqOH1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb232_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb232_rsqOO]
	mulps   xmm5, [esp + nb232_rsqOH1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb232_half] 
	mulps   xmm7, [esp + nb232_half]
	movaps  [esp + nb232_rinvOO], xmm3
	movaps  [esp + nb232_rinvOH1], xmm7
	
	rsqrtps xmm1, [esp + nb232_rsqOH2]
	rsqrtps xmm5, [esp + nb232_rsqH1O]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb232_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb232_rsqOH2]
	mulps   xmm5, [esp + nb232_rsqH1O]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb232_half] 
	mulps   xmm7, [esp + nb232_half]
	movaps  [esp + nb232_rinvOH2], xmm3
	movaps  [esp + nb232_rinvH1O], xmm7
	
	rsqrtps xmm1, [esp + nb232_rsqH1H1]
	rsqrtps xmm5, [esp + nb232_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb232_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb232_rsqH1H1]
	mulps   xmm5, [esp + nb232_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb232_half] 
	mulps   xmm7, [esp + nb232_half]
	movaps  [esp + nb232_rinvH1H1], xmm3
	movaps  [esp + nb232_rinvH1H2], xmm7
	
	rsqrtps xmm1, [esp + nb232_rsqH2O]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb232_three]
	mulps   xmm1, [esp + nb232_rsqH2O]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb232_half] 
	movaps  [esp + nb232_rinvH2O], xmm3

	;# start with OO interaction - first the table LJ part
	movaps xmm0, [esp + nb232_rinvOO]
	movaps xmm1, xmm0
	mulps  xmm1, [esp + nb232_rsqOO] ;# xmm1=r 
	mulps  xmm1, [esp + nb232_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, 3
    pslld mm7, 3

    movd mm0, eax
    movd mm1, ebx
    movd mm2, ecx
    movd mm3, edx

    movd eax, mm6
    psrlq mm6, 32
    movd ecx, mm7
    psrlq mm7, 32
    movd ebx, mm6
    movd edx, mm7

    mov  esi, [ebp + nb232_VFtab]
	
    ;# dispersion 
    movlps xmm5, [esi + eax*4]
    movlps xmm7, [esi + ecx*4]
    movhps xmm5, [esi + ebx*4]
    movhps xmm7, [esi + edx*4] ;# got half 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 table  
    movaps xmm6, xmm7
    shufps xmm6, xmm3, 136  ;# constant 10001000
    shufps xmm7, xmm3, 221  ;# constant 11011101
    ;# dispersion 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 + nb232_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 + nb232_c6]
    mulps  xmm7, xmm4    ;# fijD 
    mulps  xmm5, xmm4    ;# Vvdw6 
    movaps  [esp + nb232_fstmp], xmm7

    addps  xmm5, [esp + nb232_Vvdwtot]
    movaps [esp + nb232_Vvdwtot], xmm5

    ;# repulsion 
    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 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 table  
    movaps xmm6, xmm7
    shufps xmm6, xmm3, 136  ;# constant 10001000
    shufps xmm7, xmm3, 221  ;# constant 11011101
    ;# repulsion 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 + nb232_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 + nb232_c12]
    mulps  xmm7, xmm4 ;# fijR 
    mulps  xmm5, xmm4 ;# Vvdw12 
    addps  xmm7, [esp + nb232_fstmp] 
    mulps xmm7, [esp + nb232_tsc]

    addps  xmm5, [esp + nb232_Vvdwtot]
    movaps [esp + nb232_Vvdwtot], xmm5

	movaps xmm0, [esp + nb232_rinvOO]
	movaps xmm2, xmm0	;# xmm7=rinv 
	movaps xmm5, [esp + nb232_krf]
	mulps  xmm5, [esp + nb232_rsqOO] ;# xmm5=krsq 
	movaps xmm6, xmm5
	addps  xmm6, xmm2	;# xmm6=rinv+ krsq 
	subps  xmm6, [esp + nb232_crf]
	
	mulps  xmm6, [esp + nb232_qqOO] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulps xmm5, [esp + nb232_two]
	subps  xmm2, xmm5	;# xmm2=rinv-2*krsq 
	mulps  xmm2, [esp + nb232_qqOO] ;# xmm2 = coul part of fscal 
	
	addps  xmm6, [esp + nb232_vctot] ;# local vctot summation variable 

	mulps  xmm2, xmm0
	subps  xmm2, xmm7
	mulps  xmm2, xmm0
	
	movaps xmm0, xmm2
	movaps xmm1, xmm2
	
    movd  eax, mm0
    movd  ebx, mm1
    movd  ecx, mm2
    movd  edx, mm3

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb232_dxOO]