nb_kernel102_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,198 行 · 第 1/5 页

	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 + nb102_jzO],  xmm0
	movaps [esp + nb102_jzH1],  xmm1
	movaps [esp + nb102_jzH2],  xmm2

	movaps xmm0, [esp + nb102_ixO]
	movaps xmm1, [esp + nb102_iyO]
	movaps xmm2, [esp + nb102_izO]
	movaps xmm3, [esp + nb102_ixO]
	movaps xmm4, [esp + nb102_iyO]
	movaps xmm5, [esp + nb102_izO]
	subps  xmm0, [esp + nb102_jxO]
	subps  xmm1, [esp + nb102_jyO]
	subps  xmm2, [esp + nb102_jzO]
	subps  xmm3, [esp + nb102_jxH1]
	subps  xmm4, [esp + nb102_jyH1]
	subps  xmm5, [esp + nb102_jzH1]
	movaps [esp + nb102_dxOO], xmm0
	movaps [esp + nb102_dyOO], xmm1
	movaps [esp + nb102_dzOO], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb102_dxOH1], xmm3
	movaps [esp + nb102_dyOH1], xmm4
	movaps [esp + nb102_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 + nb102_rsqOO], xmm0
	movaps [esp + nb102_rsqOH1], xmm3

	movaps xmm0, [esp + nb102_ixO]
	movaps xmm1, [esp + nb102_iyO]
	movaps xmm2, [esp + nb102_izO]
	movaps xmm3, [esp + nb102_ixH1]
	movaps xmm4, [esp + nb102_iyH1]
	movaps xmm5, [esp + nb102_izH1]
	subps  xmm0, [esp + nb102_jxH2]
	subps  xmm1, [esp + nb102_jyH2]
	subps  xmm2, [esp + nb102_jzH2]
	subps  xmm3, [esp + nb102_jxO]
	subps  xmm4, [esp + nb102_jyO]
	subps  xmm5, [esp + nb102_jzO]
	movaps [esp + nb102_dxOH2], xmm0
	movaps [esp + nb102_dyOH2], xmm1
	movaps [esp + nb102_dzOH2], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb102_dxH1O], xmm3
	movaps [esp + nb102_dyH1O], xmm4
	movaps [esp + nb102_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 + nb102_rsqOH2], xmm0
	movaps [esp + nb102_rsqH1O], xmm3

	movaps xmm0, [esp + nb102_ixH1]
	movaps xmm1, [esp + nb102_iyH1]
	movaps xmm2, [esp + nb102_izH1]
	movaps xmm3, [esp + nb102_ixH1]
	movaps xmm4, [esp + nb102_iyH1]
	movaps xmm5, [esp + nb102_izH1]
	subps  xmm0, [esp + nb102_jxH1]
	subps  xmm1, [esp + nb102_jyH1]
	subps  xmm2, [esp + nb102_jzH1]
	subps  xmm3, [esp + nb102_jxH2]
	subps  xmm4, [esp + nb102_jyH2]
	subps  xmm5, [esp + nb102_jzH2]
	movaps [esp + nb102_dxH1H1], xmm0
	movaps [esp + nb102_dyH1H1], xmm1
	movaps [esp + nb102_dzH1H1], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb102_dxH1H2], xmm3
	movaps [esp + nb102_dyH1H2], xmm4
	movaps [esp + nb102_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 + nb102_rsqH1H1], xmm0
	movaps [esp + nb102_rsqH1H2], xmm3

	movaps xmm0, [esp + nb102_ixH2]
	movaps xmm1, [esp + nb102_iyH2]
	movaps xmm2, [esp + nb102_izH2]
	movaps xmm3, [esp + nb102_ixH2]
	movaps xmm4, [esp + nb102_iyH2]
	movaps xmm5, [esp + nb102_izH2]
	subps  xmm0, [esp + nb102_jxO]
	subps  xmm1, [esp + nb102_jyO]
	subps  xmm2, [esp + nb102_jzO]
	subps  xmm3, [esp + nb102_jxH1]
	subps  xmm4, [esp + nb102_jyH1]
	subps  xmm5, [esp + nb102_jzH1]
	movaps [esp + nb102_dxH2O], xmm0
	movaps [esp + nb102_dyH2O], xmm1
	movaps [esp + nb102_dzH2O], xmm2
	mulps  xmm0, xmm0
	mulps  xmm1, xmm1
	mulps  xmm2, xmm2
	movaps [esp + nb102_dxH2H1], xmm3
	movaps [esp + nb102_dyH2H1], xmm4
	movaps [esp + nb102_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 + nb102_rsqH2O], xmm0
	movaps [esp + nb102_rsqH2H1], xmm4

	movaps xmm0, [esp + nb102_ixH2]
	movaps xmm1, [esp + nb102_iyH2]
	movaps xmm2, [esp + nb102_izH2]
	subps  xmm0, [esp + nb102_jxH2]
	subps  xmm1, [esp + nb102_jyH2]
	subps  xmm2, [esp + nb102_jzH2]
	movaps [esp + nb102_dxH2H2], xmm0
	movaps [esp + nb102_dyH2H2], xmm1
	movaps [esp + nb102_dzH2H2], xmm2
	mulps xmm0, xmm0
	mulps xmm1, xmm1
	mulps xmm2, xmm2
	addps xmm0, xmm1
	addps xmm0, xmm2
	movaps [esp + nb102_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 + nb102_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 + nb102_half] ;# rinvH2H2 
	mulps   xmm7, [esp + nb102_half] ;# rinvH2H1 
	movaps  [esp + nb102_rinvH2H2], xmm3
	movaps  [esp + nb102_rinvH2H1], xmm7
	
	rsqrtps xmm1, [esp + nb102_rsqOO]
	rsqrtps xmm5, [esp + nb102_rsqOH1]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb102_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb102_rsqOO]
	mulps   xmm5, [esp + nb102_rsqOH1]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb102_half] 
	mulps   xmm7, [esp + nb102_half]
	movaps  [esp + nb102_rinvOO], xmm3
	movaps  [esp + nb102_rinvOH1], xmm7
	
	rsqrtps xmm1, [esp + nb102_rsqOH2]
	rsqrtps xmm5, [esp + nb102_rsqH1O]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb102_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb102_rsqOH2]
	mulps   xmm5, [esp + nb102_rsqH1O]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb102_half] 
	mulps   xmm7, [esp + nb102_half]
	movaps  [esp + nb102_rinvOH2], xmm3
	movaps  [esp + nb102_rinvH1O], xmm7
	
	rsqrtps xmm1, [esp + nb102_rsqH1H1]
	rsqrtps xmm5, [esp + nb102_rsqH1H2]
	movaps  xmm2, xmm1
	movaps  xmm6, xmm5
	mulps   xmm1, xmm1
	mulps   xmm5, xmm5
	movaps  xmm3, [esp + nb102_three]
	movaps  xmm7, xmm3
	mulps   xmm1, [esp + nb102_rsqH1H1]
	mulps   xmm5, [esp + nb102_rsqH1H2]
	subps   xmm3, xmm1
	subps   xmm7, xmm5
	mulps   xmm3, xmm2
	mulps   xmm7, xmm6
	mulps   xmm3, [esp + nb102_half] 
	mulps   xmm7, [esp + nb102_half]
	movaps  [esp + nb102_rinvH1H1], xmm3
	movaps  [esp + nb102_rinvH1H2], xmm7
	
	rsqrtps xmm1, [esp + nb102_rsqH2O]
	movaps  xmm2, xmm1
	mulps   xmm1, xmm1
	movaps  xmm3, [esp + nb102_three]
	mulps   xmm1, [esp + nb102_rsqH2O]
	subps   xmm3, xmm1
	mulps   xmm3, xmm2
	mulps   xmm3, [esp + nb102_half] 
	movaps  [esp + nb102_rinvH2O], xmm3

	;# start with OO interaction 
	movaps xmm0, [esp + nb102_rinvOO]
	movaps xmm7, xmm0
	mulps  xmm0, xmm0
	mulps  xmm7, [esp + nb102_qqOO]
	mulps  xmm0, xmm7	
	addps  xmm7, [esp + nb102_vctot] 
	movaps xmm1, xmm0
	movaps xmm2, xmm0

	xorps xmm3, xmm3
	movaps xmm4, xmm3
	movaps xmm5, xmm3
	mulps xmm0, [esp + nb102_dxOO]
	mulps xmm1, [esp + nb102_dyOO]
	mulps xmm2, [esp + nb102_dzOO]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixO]
	addps xmm1, [esp + nb102_fiyO]
	addps xmm2, [esp + nb102_fizO]
	movaps [esp + nb102_fjxO], xmm3
	movaps [esp + nb102_fjyO], xmm4
	movaps [esp + nb102_fjzO], xmm5
	movaps [esp + nb102_fixO], xmm0
	movaps [esp + nb102_fiyO], xmm1
	movaps [esp + nb102_fizO], xmm2

	;# O-H1 interaction 
	movaps xmm0, [esp + nb102_rinvOH1]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_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 + nb102_dxOH1]
	mulps xmm1, [esp + nb102_dyOH1]
	mulps xmm2, [esp + nb102_dzOH1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixO]
	addps xmm1, [esp + nb102_fiyO]
	addps xmm2, [esp + nb102_fizO]
	movaps [esp + nb102_fjxH1], xmm3
	movaps [esp + nb102_fjyH1], xmm4
	movaps [esp + nb102_fjzH1], xmm5
	movaps [esp + nb102_fixO], xmm0
	movaps [esp + nb102_fiyO], xmm1
	movaps [esp + nb102_fizO], xmm2

	;# O-H2 interaction  
	movaps xmm0, [esp + nb102_rinvOH2]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_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 + nb102_dxOH2]
	mulps xmm1, [esp + nb102_dyOH2]
	mulps xmm2, [esp + nb102_dzOH2]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixO]
	addps xmm1, [esp + nb102_fiyO]
	addps xmm2, [esp + nb102_fizO]
	movaps [esp + nb102_fjxH2], xmm3
	movaps [esp + nb102_fjyH2], xmm4
	movaps [esp + nb102_fjzH2], xmm5
	movaps [esp + nb102_fixO], xmm0
	movaps [esp + nb102_fiyO], xmm1
	movaps [esp + nb102_fizO], xmm2

	;# H1-O interaction 
	movaps xmm0, [esp + nb102_rinvH1O]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_qqOH]
	mulps xmm0, xmm1	;# fsH1O 
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb102_fjxO]
	movaps xmm4, [esp + nb102_fjyO]
	movaps xmm5, [esp + nb102_fjzO]
	mulps xmm0, [esp + nb102_dxH1O]
	mulps xmm1, [esp + nb102_dyH1O]
	mulps xmm2, [esp + nb102_dzH1O]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixH1]
	addps xmm1, [esp + nb102_fiyH1]
	addps xmm2, [esp + nb102_fizH1]
	movaps [esp + nb102_fjxO], xmm3
	movaps [esp + nb102_fjyO], xmm4
	movaps [esp + nb102_fjzO], xmm5
	movaps [esp + nb102_fixH1], xmm0
	movaps [esp + nb102_fiyH1], xmm1
	movaps [esp + nb102_fizH1], xmm2

	;# H1-H1 interaction 
	movaps xmm0, [esp + nb102_rinvH1H1]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_qqHH]
	mulps xmm0, xmm1	;# fsH1H1 
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb102_fjxH1]
	movaps xmm4, [esp + nb102_fjyH1]
	movaps xmm5, [esp + nb102_fjzH1]
	mulps xmm0, [esp + nb102_dxH1H1]
	mulps xmm1, [esp + nb102_dyH1H1]
	mulps xmm2, [esp + nb102_dzH1H1]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixH1]
	addps xmm1, [esp + nb102_fiyH1]
	addps xmm2, [esp + nb102_fizH1]
	movaps [esp + nb102_fjxH1], xmm3
	movaps [esp + nb102_fjyH1], xmm4
	movaps [esp + nb102_fjzH1], xmm5
	movaps [esp + nb102_fixH1], xmm0
	movaps [esp + nb102_fiyH1], xmm1
	movaps [esp + nb102_fizH1], xmm2

	;# H1-H2 interaction 
	movaps xmm0, [esp + nb102_rinvH1H2]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_qqHH]
	mulps xmm0, xmm1	;# fsOH2  
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb102_fjxH2]
	movaps xmm4, [esp + nb102_fjyH2]
	movaps xmm5, [esp + nb102_fjzH2]
	mulps xmm0, [esp + nb102_dxH1H2]
	mulps xmm1, [esp + nb102_dyH1H2]
	mulps xmm2, [esp + nb102_dzH1H2]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixH1]
	addps xmm1, [esp + nb102_fiyH1]
	addps xmm2, [esp + nb102_fizH1]
	movaps [esp + nb102_fjxH2], xmm3
	movaps [esp + nb102_fjyH2], xmm4
	movaps [esp + nb102_fjzH2], xmm5
	movaps [esp + nb102_fixH1], xmm0
	movaps [esp + nb102_fiyH1], xmm1
	movaps [esp + nb102_fizH1], xmm2

	;# H2-O interaction 
	movaps xmm0, [esp + nb102_rinvH2O]
	movaps xmm1, xmm0
	mulps xmm0, xmm0
	mulps xmm1, [esp + nb102_qqOH]
	mulps xmm0, xmm1	;# fsH2O 
	addps xmm7, xmm1	;# add to local vctot 
	movaps xmm1, xmm0
	movaps xmm2, xmm0
	movaps xmm3, [esp + nb102_fjxO]
	movaps xmm4, [esp + nb102_fjyO]
	movaps xmm5, [esp + nb102_fjzO]
	mulps xmm0, [esp + nb102_dxH2O]
	mulps xmm1, [esp + nb102_dyH2O]
	mulps xmm2, [esp + nb102_dzH2O]
	subps xmm3, xmm0
	subps xmm4, xmm1
	subps xmm5, xmm2
	addps xmm0, [esp + nb102_fixH2]
	addps xmm1, [esp + nb102_fiyH2]
	addps xmm2, [esp + nb102_fizH2]
	movaps [esp + nb102_fjxO], xmm3