nb_kernel102_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,155 行 · 第 1/5 页

	mulpd  xmm4, xmm4
	mulpd  xmm5, xmm5
	addpd  xmm0, xmm1
	addpd  xmm0, xmm2
	addpd  xmm3, xmm4
	addpd  xmm3, xmm5
	movapd [esp + nb102_rsqOO], xmm0
	movapd [esp + nb102_rsqOH1], xmm3

	movapd xmm0, [esp + nb102_ixO]
	movapd xmm1, [esp + nb102_iyO]
	movapd xmm2, [esp + nb102_izO]
	movapd xmm3, [esp + nb102_ixH1]
	movapd xmm4, [esp + nb102_iyH1]
	movapd xmm5, [esp + nb102_izH1]
	subpd  xmm0, [esp + nb102_jxH2]
	subpd  xmm1, [esp + nb102_jyH2]
	subpd  xmm2, [esp + nb102_jzH2]
	subpd  xmm3, [esp + nb102_jxO]
	subpd  xmm4, [esp + nb102_jyO]
	subpd  xmm5, [esp + nb102_jzO]
	movapd [esp + nb102_dxOH2], xmm0
	movapd [esp + nb102_dyOH2], xmm1
	movapd [esp + nb102_dzOH2], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb102_dxH1O], xmm3
	movapd [esp + nb102_dyH1O], xmm4
	movapd [esp + nb102_dzH1O], xmm5
	mulpd  xmm3, xmm3
	mulpd  xmm4, xmm4
	mulpd  xmm5, xmm5
	addpd  xmm0, xmm1
	addpd  xmm0, xmm2
	addpd  xmm3, xmm4
	addpd  xmm3, xmm5
	movapd [esp + nb102_rsqOH2], xmm0
	movapd [esp + nb102_rsqH1O], xmm3

	movapd xmm0, [esp + nb102_ixH1]
	movapd xmm1, [esp + nb102_iyH1]
	movapd xmm2, [esp + nb102_izH1]
	movapd xmm3, [esp + nb102_ixH1]
	movapd xmm4, [esp + nb102_iyH1]
	movapd xmm5, [esp + nb102_izH1]
	subpd  xmm0, [esp + nb102_jxH1]
	subpd  xmm1, [esp + nb102_jyH1]
	subpd  xmm2, [esp + nb102_jzH1]
	subpd  xmm3, [esp + nb102_jxH2]
	subpd  xmm4, [esp + nb102_jyH2]
	subpd  xmm5, [esp + nb102_jzH2]
	movapd [esp + nb102_dxH1H1], xmm0
	movapd [esp + nb102_dyH1H1], xmm1
	movapd [esp + nb102_dzH1H1], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb102_dxH1H2], xmm3
	movapd [esp + nb102_dyH1H2], xmm4
	movapd [esp + nb102_dzH1H2], xmm5
	mulpd  xmm3, xmm3
	mulpd  xmm4, xmm4
	mulpd  xmm5, xmm5
	addpd  xmm0, xmm1
	addpd  xmm0, xmm2
	addpd  xmm3, xmm4
	addpd  xmm3, xmm5
	movapd [esp + nb102_rsqH1H1], xmm0
	movapd [esp + nb102_rsqH1H2], xmm3

	movapd xmm0, [esp + nb102_ixH2]
	movapd xmm1, [esp + nb102_iyH2]
	movapd xmm2, [esp + nb102_izH2]
	movapd xmm3, [esp + nb102_ixH2]
	movapd xmm4, [esp + nb102_iyH2]
	movapd xmm5, [esp + nb102_izH2]
	subpd  xmm0, [esp + nb102_jxO]
	subpd  xmm1, [esp + nb102_jyO]
	subpd  xmm2, [esp + nb102_jzO]
	subpd  xmm3, [esp + nb102_jxH1]
	subpd  xmm4, [esp + nb102_jyH1]
	subpd  xmm5, [esp + nb102_jzH1]
	movapd [esp + nb102_dxH2O], xmm0
	movapd [esp + nb102_dyH2O], xmm1
	movapd [esp + nb102_dzH2O], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb102_dxH2H1], xmm3
	movapd [esp + nb102_dyH2H1], xmm4
	movapd [esp + nb102_dzH2H1], xmm5
	mulpd  xmm3, xmm3
	mulpd  xmm4, xmm4
	mulpd  xmm5, xmm5
	addpd  xmm0, xmm1
	addpd  xmm0, xmm2
	addpd  xmm4, xmm3
	addpd  xmm4, xmm5
	movapd [esp + nb102_rsqH2O], xmm0
	movapd [esp + nb102_rsqH2H1], xmm4

	movapd xmm0, [esp + nb102_ixH2]
	movapd xmm1, [esp + nb102_iyH2]
	movapd xmm2, [esp + nb102_izH2]
	subpd  xmm0, [esp + nb102_jxH2]
	subpd  xmm1, [esp + nb102_jyH2]
	subpd  xmm2, [esp + nb102_jzH2]
	movapd [esp + nb102_dxH2H2], xmm0
	movapd [esp + nb102_dyH2H2], xmm1
	movapd [esp + nb102_dzH2H2], xmm2
	mulpd xmm0, xmm0
	mulpd xmm1, xmm1
	mulpd xmm2, xmm2
	addpd xmm0, xmm1
	addpd xmm0, xmm2
	movapd [esp + nb102_rsqH2H2], xmm0
		
	;# start doing invsqrt use rsq values in xmm0 (h2h2) , xmm4 (h2h1) 
	cvtpd2ps xmm1, xmm0	
	cvtpd2ps xmm5, xmm4	
	rsqrtps xmm1, xmm1
	rsqrtps xmm5, xmm5
	cvtps2pd xmm1, xmm1
	cvtps2pd xmm5, xmm5
	
	movapd  xmm2, xmm1	;# copy of luA 
	movapd  xmm6, xmm5	;# copy of luB 
	mulpd   xmm1, xmm1	;# luA*luA 
	mulpd   xmm5, xmm5	;# luB*luB 
	movapd  xmm3, [esp + nb102_three]
	mulpd   xmm1, xmm0	;# rsqA*luA*luA 
	mulpd   xmm5, xmm4	;# rsqB*luB*luB 	
	movapd  xmm7, xmm3
	subpd   xmm3, xmm1	;# 3-rsqA*luA*luA 
	subpd   xmm7, xmm5	;# 3-rsqB*luB*luB 
	mulpd   xmm3, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm7, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm3, [esp + nb102_half] ;# iter1 
	mulpd   xmm7, [esp + nb102_half] ;# iter1 

	movapd  xmm2, xmm3	;# copy of luA 
	movapd  xmm6, xmm7	;# copy of luB 
	mulpd   xmm3, xmm3	;# luA*luA 
	mulpd   xmm7, xmm7	;# luB*luB 
	movapd  xmm1, [esp + nb102_three]
	mulpd   xmm3, xmm0	;# rsqA*luA*luA 
	mulpd   xmm7, xmm4	;# rsqB*luB*luB 	
	movapd  xmm5, xmm1
	subpd   xmm1, xmm3	;# 3-rsqA*luA*luA 
	subpd   xmm5, xmm7	;# 3-rsqB*luB*luB 
	mulpd   xmm1, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm5, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm1, [esp + nb102_half] ;# rinv 
	mulpd   xmm5, [esp + nb102_half] ;# rinv 
	movapd [esp + nb102_rinvH2H2], xmm1
	movapd [esp + nb102_rinvH2H1], xmm5

	movapd xmm0, [esp + nb102_rsqOO]
	movapd xmm4, [esp + nb102_rsqOH1]	
	cvtpd2ps xmm1, xmm0	
	cvtpd2ps xmm5, xmm4	
	rsqrtps xmm1, xmm1
	rsqrtps xmm5, xmm5
	cvtps2pd xmm1, xmm1
	cvtps2pd xmm5, xmm5
	
	movapd  xmm2, xmm1	;# copy of luA 
	movapd  xmm6, xmm5	;# copy of luB 
	mulpd   xmm1, xmm1	;# luA*luA 
	mulpd   xmm5, xmm5	;# luB*luB 
	movapd  xmm3, [esp + nb102_three]
	mulpd   xmm1, xmm0	;# rsqA*luA*luA 
	mulpd   xmm5, xmm4	;# rsqB*luB*luB 	
	movapd  xmm7, xmm3
	subpd   xmm3, xmm1	;# 3-rsqA*luA*luA 
	subpd   xmm7, xmm5	;# 3-rsqB*luB*luB 
	mulpd   xmm3, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm7, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm3, [esp + nb102_half] ;# iter1 of  
	mulpd   xmm7, [esp + nb102_half] ;# iter1 of  

	movapd  xmm2, xmm3	;# copy of luA 
	movapd  xmm6, xmm7	;# copy of luB 
	mulpd   xmm3, xmm3	;# luA*luA 
	mulpd   xmm7, xmm7	;# luB*luB 
	movapd  xmm1, [esp + nb102_three]
	mulpd   xmm3, xmm0	;# rsqA*luA*luA 
	mulpd   xmm7, xmm4	;# rsqB*luB*luB 	
	movapd  xmm5, xmm1
	subpd   xmm1, xmm3	;# 3-rsqA*luA*luA 
	subpd   xmm5, xmm7	;# 3-rsqB*luB*luB 
	mulpd   xmm1, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm5, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm1, [esp + nb102_half] ;# rinv 
	mulpd   xmm5, [esp + nb102_half] ;# rinv
	movapd [esp + nb102_rinvOO], xmm1
	movapd [esp + nb102_rinvOH1], xmm5

	movapd xmm0, [esp + nb102_rsqOH2]
	movapd xmm4, [esp + nb102_rsqH1O]	
	cvtpd2ps xmm1, xmm0	
	cvtpd2ps xmm5, xmm4	
	rsqrtps xmm1, xmm1
	rsqrtps xmm5, xmm5
	cvtps2pd xmm1, xmm1
	cvtps2pd xmm5, xmm5
	
	movapd  xmm2, xmm1	;# copy of luA 
	movapd  xmm6, xmm5	;# copy of luB 
	mulpd   xmm1, xmm1	;# luA*luA 
	mulpd   xmm5, xmm5	;# luB*luB 
	movapd  xmm3, [esp + nb102_three]
	mulpd   xmm1, xmm0	;# rsqA*luA*luA 
	mulpd   xmm5, xmm4	;# rsqB*luB*luB 	
	movapd  xmm7, xmm3
	subpd   xmm3, xmm1	;# 3-rsqA*luA*luA 
	subpd   xmm7, xmm5	;# 3-rsqB*luB*luB 
	mulpd   xmm3, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm7, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm3, [esp + nb102_half] ;# iter1 
	mulpd   xmm7, [esp + nb102_half] ;# iter1 

	movapd  xmm2, xmm3	;# copy of luA 
	movapd  xmm6, xmm7	;# copy of luB 
	mulpd   xmm3, xmm3	;# luA*luA 
	mulpd   xmm7, xmm7	;# luB*luB 
	movapd  xmm1, [esp + nb102_three]
	mulpd   xmm3, xmm0	;# rsqA*luA*luA 
	mulpd   xmm7, xmm4	;# rsqB*luB*luB 	
	movapd  xmm5, xmm1
	subpd   xmm1, xmm3	;# 3-rsqA*luA*luA 
	subpd   xmm5, xmm7	;# 3-rsqB*luB*luB 
	mulpd   xmm1, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm5, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm1, [esp + nb102_half] ;# rinv 
	mulpd   xmm5, [esp + nb102_half] ;# rinv 
	movapd [esp + nb102_rinvOH2], xmm1
	movapd [esp + nb102_rinvH1O], xmm5

	movapd xmm0, [esp + nb102_rsqH1H1]
	movapd xmm4, [esp + nb102_rsqH1H2]	
	cvtpd2ps xmm1, xmm0	
	cvtpd2ps xmm5, xmm4	
	rsqrtps xmm1, xmm1
	rsqrtps xmm5, xmm5
	cvtps2pd xmm1, xmm1
	cvtps2pd xmm5, xmm5
	
	movapd  xmm2, xmm1	;# copy of luA 
	movapd  xmm6, xmm5	;# copy of luB 
	mulpd   xmm1, xmm1	;# luA*luA 
	mulpd   xmm5, xmm5	;# luB*luB 
	movapd  xmm3, [esp + nb102_three]
	mulpd   xmm1, xmm0	;# rsqA*luA*luA 
	mulpd   xmm5, xmm4	;# rsqB*luB*luB 	
	movapd  xmm7, xmm3
	subpd   xmm3, xmm1	;# 3-rsqA*luA*luA 
	subpd   xmm7, xmm5	;# 3-rsqB*luB*luB 
	mulpd   xmm3, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm7, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm3, [esp + nb102_half] ;# iter1a 
	mulpd   xmm7, [esp + nb102_half] ;# iter1b 

	movapd  xmm2, xmm3	;# copy of luA 
	movapd  xmm6, xmm7	;# copy of luB 
	mulpd   xmm3, xmm3	;# luA*luA 
	mulpd   xmm7, xmm7	;# luB*luB 
	movapd  xmm1, [esp + nb102_three]
	mulpd   xmm3, xmm0	;# rsqA*luA*luA 
	mulpd   xmm7, xmm4	;# rsqB*luB*luB 	
	movapd  xmm5, xmm1
	subpd   xmm1, xmm3	;# 3-rsqA*luA*luA 
	subpd   xmm5, xmm7	;# 3-rsqB*luB*luB 
	mulpd   xmm1, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm5, xmm6	;# luB*(3-rsqB*luB*luB) 
	mulpd   xmm1, [esp + nb102_half] ;# rinv 
	mulpd   xmm5, [esp + nb102_half] ;# rinv 
	movapd [esp + nb102_rinvH1H1], xmm1
	movapd [esp + nb102_rinvH1H2], xmm5

	movapd xmm0, [esp + nb102_rsqH2O]
	cvtpd2ps xmm1, xmm0	
	rsqrtps xmm1, xmm1
	cvtps2pd xmm1, xmm1
	
	movapd  xmm2, xmm1	;# copy of luA 
	mulpd   xmm1, xmm1	;# luA*luA 
	movapd  xmm3, [esp + nb102_three]
	mulpd   xmm1, xmm0	;# rsqA*luA*luA 
	subpd   xmm3, xmm1	;# 3-rsqA*luA*luA 
	mulpd   xmm3, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm3, [esp + nb102_half] ;# iter1 

	movapd  xmm2, xmm3	;# copy of luA 
	mulpd   xmm3, xmm3	;# luA*luA 
	movapd  xmm1, [esp + nb102_three]
	mulpd   xmm3, xmm0	;# rsqA*luA*luA 
	subpd   xmm1, xmm3	;# 3-rsqA*luA*luA 
	mulpd   xmm1, xmm2	;# luA*(3-rsqA*luA*luA) 
	mulpd   xmm1, [esp + nb102_half] ;# rinv 
	movapd [esp + nb102_rinvH2O], xmm1

	;# start with OO interaction 
	movapd xmm0, [esp + nb102_rinvOO]
	movapd xmm7, xmm0
	mulpd  xmm0, xmm0		;# rinvsq 
	mulpd  xmm7, [esp + nb102_qqOO]	
	mulpd  xmm0, xmm7	
	addpd  xmm7, [esp + nb102_vctot] 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb102_dxOO]
	mulpd xmm1, [esp + nb102_dyOO]
	mulpd xmm2, [esp + nb102_dzOO]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb102_fixO]
	addpd xmm1, [esp + nb102_fiyO]
	addpd xmm2, [esp + nb102_fizO]
	movapd [esp + nb102_fjxO], xmm3
	movapd [esp + nb102_fjyO], xmm4
	movapd [esp + nb102_fjzO], xmm5
	movapd [esp + nb102_fixO], xmm0
	movapd [esp + nb102_fiyO], xmm1
	movapd [esp + nb102_fizO], xmm2

	;# O-H1 interaction 
	movapd xmm0, [esp + nb102_rinvOH1]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb102_qqOH]
	mulpd xmm0, xmm1	;# fsOH1  
	addpd xmm7, xmm1	;# add to local vctot 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb102_dxOH1]
	mulpd xmm1, [esp + nb102_dyOH1]
	mulpd xmm2, [esp + nb102_dzOH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb102_fixO]
	addpd xmm1, [esp + nb102_fiyO]
	addpd xmm2, [esp + nb102_fizO]
	movapd [esp + nb102_fjxH1], xmm3
	movapd [esp + nb102_fjyH1], xmm4
	movapd [esp + nb102_fjzH1], xmm5
	movapd [esp + nb102_fixO], xmm0
	movapd [esp + nb102_fiyO], xmm1
	movapd [esp + nb102_fizO], xmm2

	;# O-H2 interaction  
	movapd xmm0, [esp + nb102_rinvOH2]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb102_qqOH]
	mulpd xmm0, xmm1	;# fsOH2  
	addpd xmm7, xmm1	;# add to local vctot 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb102_dxOH2]
	mulpd xmm1, [esp + nb102_dyOH2]
	mulpd xmm2, [esp + nb102_dzOH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb102_fixO]
	addpd xmm1, [esp + nb102_fiyO]
	addpd xmm2, [esp + nb102_fizO]
	movapd [esp + nb102_fjxH2], xmm3
	movapd [esp + nb102_fjyH2], xmm4
	movapd [esp + nb102_fjzH2], xmm5
	movapd [esp + nb102_fixO], xmm0
	movapd [esp + nb102_fiyO], xmm1
	movapd [esp + nb102_fizO], xmm2

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

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb102_rinvH1H1]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb102_qqHH]
	mulpd xmm0, xmm1	;# fsH1H1 
	addpd xmm7, xmm1	;# add to local vctot 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	movapd xmm3, [esp + nb102_fjxH1]
	movapd xmm4, [esp + nb102_fjyH1]
	movapd xmm5, [esp + nb102_fjzH1]
	mulpd xmm0, [esp + nb102_dxH1H1]