nb_kernel112_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,177 行 · 第 1/5 页

	;# 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 + nb112_jxO], xmm0
	movhlps  xmm2, xmm6	;# xmm2= jyOa  jyOb  jyOc  jyOd 
	movaps [esp + nb112_jyO], xmm2
	movlhps  xmm1, xmm3
	movaps [esp + nb112_jxH1], xmm1
	movhlps  xmm3, xmm7
	movaps   xmm6, xmm4
	movaps [esp + nb112_jyH1], xmm3
	movlhps  xmm4, xmm5
	movaps [esp + nb112_jxH2], xmm4
	movhlps  xmm5, xmm6
	movaps [esp + nb112_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 + nb112_jzO],  xmm0
	movaps [esp + nb112_jzH1],  xmm1
	movaps [esp + nb112_jzH2],  xmm2

	movaps xmm0, [esp + nb112_ixO]
	movaps xmm1, [esp + nb112_iyO]
	movaps xmm2, [esp + nb112_izO]
	movaps xmm3, [esp + nb112_ixO]
	movaps xmm4, [esp + nb112_iyO]
	movaps xmm5, [esp + nb112_izO]
	subps  xmm0, [esp + nb112_jxO]
	subps  xmm1, [esp + nb112_jyO]
	subps  xmm2, [esp + nb112_jzO]
	subps  xmm3, [esp + nb112_jxH1]
	subps  xmm4, [esp + nb112_jyH1]
	subps  xmm5, [esp + nb112_jzH1]
	movaps [esp + nb112_dxOO], xmm0
	movaps [esp + nb112_dyOO], xmm1
	movaps [esp + nb112_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb112_dxOH1], xmm3
	movaps [esp + nb112_dyOH1], xmm4
	movaps [esp + nb112_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 + nb112_rsqOO], xmm0
	movaps [esp + nb112_rsqOH1], xmm3

	movaps xmm0, [esp + nb112_ixO]
	movaps xmm1, [esp + nb112_iyO]
	movaps xmm2, [esp + nb112_izO]
	movaps xmm3, [esp + nb112_ixH1]
	movaps xmm4, [esp + nb112_iyH1]
	movaps xmm5, [esp + nb112_izH1]
	subps  xmm0, [esp + nb112_jxH2]
	subps  xmm1, [esp + nb112_jyH2]
	subps  xmm2, [esp + nb112_jzH2]
	subps  xmm3, [esp + nb112_jxO]
	subps  xmm4, [esp + nb112_jyO]
	subps  xmm5, [esp + nb112_jzO]
	movaps [esp + nb112_dxOH2], xmm0
	movaps [esp + nb112_dyOH2], xmm1
	movaps [esp + nb112_dzOH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb112_dxH1O], xmm3
	movaps [esp + nb112_dyH1O], xmm4
	movaps [esp + nb112_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 + nb112_rsqOH2], xmm0
	movaps [esp + nb112_rsqH1O], xmm3

	movaps xmm0, [esp + nb112_ixH1]
	movaps xmm1, [esp + nb112_iyH1]
	movaps xmm2, [esp + nb112_izH1]
	movaps xmm3, [esp + nb112_ixH1]
	movaps xmm4, [esp + nb112_iyH1]
	movaps xmm5, [esp + nb112_izH1]
	subps  xmm0, [esp + nb112_jxH1]
	subps  xmm1, [esp + nb112_jyH1]
	subps  xmm2, [esp + nb112_jzH1]
	subps  xmm3, [esp + nb112_jxH2]
	subps  xmm4, [esp + nb112_jyH2]
	subps  xmm5, [esp + nb112_jzH2]
	movaps [esp + nb112_dxH1H1], xmm0
	movaps [esp + nb112_dyH1H1], xmm1
	movaps [esp + nb112_dzH1H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb112_dxH1H2], xmm3
	movaps [esp + nb112_dyH1H2], xmm4
	movaps [esp + nb112_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 + nb112_rsqH1H1], xmm0
	movaps [esp + nb112_rsqH1H2], xmm3

	movaps xmm0, [esp + nb112_ixH2]
	movaps xmm1, [esp + nb112_iyH2]
	movaps xmm2, [esp + nb112_izH2]
	movaps xmm3, [esp + nb112_ixH2]
	movaps xmm4, [esp + nb112_iyH2]
	movaps xmm5, [esp + nb112_izH2]
	subps  xmm0, [esp + nb112_jxO]
	subps  xmm1, [esp + nb112_jyO]
	subps  xmm2, [esp + nb112_jzO]
	subps  xmm3, [esp + nb112_jxH1]
	subps  xmm4, [esp + nb112_jyH1]
	subps  xmm5, [esp + nb112_jzH1]
	movaps [esp + nb112_dxH2O], xmm0
	movaps [esp + nb112_dyH2O], xmm1
	movaps [esp + nb112_dzH2O], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb112_dxH2H1], xmm3
	movaps [esp + nb112_dyH2H1], xmm4
	movaps [esp + nb112_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 + nb112_rsqH2O], xmm0
	movaps [esp + nb112_rsqH2H1], xmm4

	movaps xmm0, [esp + nb112_ixH2]
	movaps xmm1, [esp + nb112_iyH2]
	movaps xmm2, [esp + nb112_izH2]
	subps  xmm0, [esp + nb112_jxH2]
	subps  xmm1, [esp + nb112_jyH2]
	subps  xmm2, [esp + nb112_jzH2]
	movaps [esp + nb112_dxH2H2], xmm0
	movaps [esp + nb112_dyH2H2], xmm1
	movaps [esp + nb112_dzH2H2], xmm2
	mulps xmm0, xmm0
	mulps xmm1, xmm1
	mulps xmm2, xmm2
	addps xmm0, xmm1
	addps xmm0, xmm2
	movaps [esp + nb112_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 + nb112_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 + nb112_half] ;# rinvH2H2 
	mulps   xmm7, [esp + nb112_half] ;# rinvH2H1 
	movaps  [esp + nb112_rinvH2H2], xmm3
	movaps  [esp + nb112_rinvH2H1], xmm7
	
	rsqrtps xmm1, [esp + nb112_rsqOO]
	rsqrtps xmm5, [esp + nb112_rsqOH1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb112_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb112_rsqOO]
	mulps   xmm5, [esp + nb112_rsqOH1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb112_half] 
	mulps   xmm7, [esp + nb112_half]
	movaps  [esp + nb112_rinvOO], xmm3
	movaps  [esp + nb112_rinvOH1], xmm7
	
	rsqrtps xmm1, [esp + nb112_rsqOH2]
	rsqrtps xmm5, [esp + nb112_rsqH1O]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb112_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb112_rsqOH2]
	mulps   xmm5, [esp + nb112_rsqH1O]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb112_half] 
	mulps   xmm7, [esp + nb112_half]
	movaps  [esp + nb112_rinvOH2], xmm3
	movaps  [esp + nb112_rinvH1O], xmm7
	
	rsqrtps xmm1, [esp + nb112_rsqH1H1]
	rsqrtps xmm5, [esp + nb112_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb112_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb112_rsqH1H1]
	mulps   xmm5, [esp + nb112_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb112_half] 
	mulps   xmm7, [esp + nb112_half]
	movaps  [esp + nb112_rinvH1H1], xmm3
	movaps  [esp + nb112_rinvH1H2], xmm7
	
	rsqrtps xmm1, [esp + nb112_rsqH2O]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb112_three]
	mulps   xmm1, [esp + nb112_rsqH2O]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb112_half] 
	movaps  [esp + nb112_rinvH2O], xmm3

	;# start with OO interaction 
	movaps xmm0, [esp + nb112_rinvOO]
	movaps xmm7, xmm0
	mulps  xmm0, xmm0
	movaps xmm1, xmm0
	mulps  xmm1, xmm0
	mulps  xmm1, xmm0	;# xmm1=rinvsix 
	mulps  xmm7, [esp + nb112_qqOO]
	movaps xmm2, xmm1
	mulps  xmm2, xmm2	;# xmm2=rinvtwelve 
	mulps  xmm1, [esp + nb112_c6]	
	mulps  xmm2, [esp + nb112_c12]	
	movaps xmm3, xmm2
	subps  xmm3, xmm1	;# xmm3=Vvdw12-Vvdw6 
	addps  xmm3, [esp + nb112_Vvdwtot]
	mulps  xmm1, [esp + nb112_six]
	mulps  xmm2, [esp + nb112_twelve]
	movaps [esp + nb112_Vvdwtot], xmm3
	subps  xmm2, xmm1
	addps  xmm2, xmm7
	addps  xmm7, [esp + nb112_vctot]
	mulps  xmm0, xmm2	
 
	movaps xmm1, xmm0
	movaps xmm2, xmm0

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb112_dxOO]
	mulps xmm1, [esp + nb112_dyOO]
	mulps xmm2, [esp + nb112_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb112_fixO]
	addps xmm1, [esp + nb112_fiyO]
	addps xmm2, [esp + nb112_fizO]
	movaps [esp + nb112_fjxO], xmm3
	movaps [esp + nb112_fjyO], xmm4
	movaps [esp + nb112_fjzO], xmm5
	movaps [esp + nb112_fixO], xmm0
	movaps [esp + nb112_fiyO], xmm1
	movaps [esp + nb112_fizO], xmm2

	;# O-H1 interaction 
	movaps xmm0, [esp + nb112_rinvOH1]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb112_qqOH]
	mulps xmm0, xmm1	;# fsOH1  
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	
	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb112_dxOH1]
	mulps xmm1, [esp + nb112_dyOH1]
	mulps xmm2, [esp + nb112_dzOH1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb112_fixO]
	addps xmm1, [esp + nb112_fiyO]
	addps xmm2, [esp + nb112_fizO]
	movaps [esp + nb112_fjxH1], xmm3
	movaps [esp + nb112_fjyH1], xmm4
	movaps [esp + nb112_fjzH1], xmm5
	movaps [esp + nb112_fixO], xmm0
	movaps [esp + nb112_fiyO], xmm1
	movaps [esp + nb112_fizO], xmm2

	;# O-H2 interaction  
	movaps xmm0, [esp + nb112_rinvOH2]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb112_qqOH]
	mulps xmm0, xmm1	;# fsOH2  
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	
	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb112_dxOH2]
	mulps xmm1, [esp + nb112_dyOH2]
	mulps xmm2, [esp + nb112_dzOH2]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb112_fixO]
	addps xmm1, [esp + nb112_fiyO]
	addps xmm2, [esp + nb112_fizO]
	movaps [esp + nb112_fjxH2], xmm3
	movaps [esp + nb112_fjyH2], xmm4
	movaps [esp + nb112_fjzH2], xmm5
	movaps [esp + nb112_fixO], xmm0
	movaps [esp + nb112_fiyO], xmm1
	movaps [esp + nb112_fizO], xmm2

	;# H1-O interaction 
	movaps xmm0, [esp + nb112_rinvH1O]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb112_qqOH]
	mulps xmm0, xmm1	;# fsH1O 
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb112_fjxO]
	movaps xmm4, [esp + nb112_fjyO]
	movaps xmm5, [esp + nb112_fjzO]
	mulps xmm0, [esp + nb112_dxH1O]
	mulps xmm1, [esp + nb112_dyH1O]
	mulps xmm2, [esp + nb112_dzH1O]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb112_fixH1]
	addps xmm1, [esp + nb112_fiyH1]
	addps xmm2, [esp + nb112_fizH1]
	movaps [esp + nb112_fjxO], xmm3
	movaps [esp + nb112_fjyO], xmm4
	movaps [esp + nb112_fjzO], xmm5
	movaps [esp + nb112_fixH1], xmm0
	movaps [esp + nb112_fiyH1], xmm1
	movaps [esp + nb112_fizH1], xmm2

	;# H1-H1 interaction 
	movaps xmm0, [esp + nb112_rinvH1H1]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb112_qqHH]
	mulps xmm0, xmm1	;# fsH1H1 
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb112_fjxH1]
	movaps xmm4, [esp + nb112_fjyH1]
	movaps xmm5, [esp + nb112_fjzH1]
	mulps xmm0, [esp + nb112_dxH1H1]
	mulps xmm1, [esp + nb112_dyH1H1]
	mulps xmm2, [esp + nb112_dzH1H1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb112_fixH1]
	addps xmm1, [esp + nb112_fiyH1]
	addps xmm2, [esp + nb112_fizH1]
	movaps [esp + nb112_fjxH1], xmm3
	movaps [esp + nb112_fjyH1], xmm4
	movaps [esp + nb112_fjzH1], xmm5
	movaps [esp + nb112_fixH1], xmm0
	movaps [esp + nb112_fiyH1], xmm1
	movaps [esp + nb112_fizH1], xmm2