nb_kernel104_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,152 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 + nb104_rsqMM], xmm0
	movapd [esp + nb104_rsqMH1], xmm3

	movapd xmm0, [esp + nb104_ixM]
	movapd xmm1, [esp + nb104_iyM]
	movapd xmm2, [esp + nb104_izM]
	movapd xmm3, [esp + nb104_ixH1]
	movapd xmm4, [esp + nb104_iyH1]
	movapd xmm5, [esp + nb104_izH1]
	subpd  xmm0, [esp + nb104_jxH2]
	subpd  xmm1, [esp + nb104_jyH2]
	subpd  xmm2, [esp + nb104_jzH2]
	subpd  xmm3, [esp + nb104_jxM]
	subpd  xmm4, [esp + nb104_jyM]
	subpd  xmm5, [esp + nb104_jzM]
	movapd [esp + nb104_dxMH2], xmm0
	movapd [esp + nb104_dyMH2], xmm1
	movapd [esp + nb104_dzMH2], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb104_dxH1M], xmm3
	movapd [esp + nb104_dyH1M], xmm4
	movapd [esp + nb104_dzH1M], xmm5
	mulpd  xmm3, xmm3
	mulpd  xmm4, xmm4
	mulpd  xmm5, xmm5
	addpd  xmm0, xmm1
	addpd  xmm0, xmm2
	addpd  xmm3, xmm4
	addpd  xmm3, xmm5
	movapd [esp + nb104_rsqMH2], xmm0
	movapd [esp + nb104_rsqH1M], xmm3

	movapd xmm0, [esp + nb104_ixH1]
	movapd xmm1, [esp + nb104_iyH1]
	movapd xmm2, [esp + nb104_izH1]
	movapd xmm3, [esp + nb104_ixH1]
	movapd xmm4, [esp + nb104_iyH1]
	movapd xmm5, [esp + nb104_izH1]
	subpd  xmm0, [esp + nb104_jxH1]
	subpd  xmm1, [esp + nb104_jyH1]
	subpd  xmm2, [esp + nb104_jzH1]
	subpd  xmm3, [esp + nb104_jxH2]
	subpd  xmm4, [esp + nb104_jyH2]
	subpd  xmm5, [esp + nb104_jzH2]
	movapd [esp + nb104_dxH1H1], xmm0
	movapd [esp + nb104_dyH1H1], xmm1
	movapd [esp + nb104_dzH1H1], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb104_dxH1H2], xmm3
	movapd [esp + nb104_dyH1H2], xmm4
	movapd [esp + nb104_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 + nb104_rsqH1H1], xmm0
	movapd [esp + nb104_rsqH1H2], xmm3

	movapd xmm0, [esp + nb104_ixH2]
	movapd xmm1, [esp + nb104_iyH2]
	movapd xmm2, [esp + nb104_izH2]
	movapd xmm3, [esp + nb104_ixH2]
	movapd xmm4, [esp + nb104_iyH2]
	movapd xmm5, [esp + nb104_izH2]
	subpd  xmm0, [esp + nb104_jxM]
	subpd  xmm1, [esp + nb104_jyM]
	subpd  xmm2, [esp + nb104_jzM]
	subpd  xmm3, [esp + nb104_jxH1]
	subpd  xmm4, [esp + nb104_jyH1]
	subpd  xmm5, [esp + nb104_jzH1]
	movapd [esp + nb104_dxH2M], xmm0
	movapd [esp + nb104_dyH2M], xmm1
	movapd [esp + nb104_dzH2M], xmm2
	mulpd  xmm0, xmm0
	mulpd  xmm1, xmm1
	mulpd  xmm2, xmm2
	movapd [esp + nb104_dxH2H1], xmm3
	movapd [esp + nb104_dyH2H1], xmm4
	movapd [esp + nb104_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 + nb104_rsqH2M], xmm0
	movapd [esp + nb104_rsqH2H1], xmm4

	movapd xmm0, [esp + nb104_ixH2]
	movapd xmm1, [esp + nb104_iyH2]
	movapd xmm2, [esp + nb104_izH2]
	subpd  xmm0, [esp + nb104_jxH2]
	subpd  xmm1, [esp + nb104_jyH2]
	subpd  xmm2, [esp + nb104_jzH2]
	movapd [esp + nb104_dxH2H2], xmm0
	movapd [esp + nb104_dyH2H2], xmm1
	movapd [esp + nb104_dzH2H2], xmm2
	mulpd xmm0, xmm0
	mulpd xmm1, xmm1
	mulpd xmm2, xmm2
	addpd xmm0, xmm1
	addpd xmm0, xmm2
	movapd [esp + nb104_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 + nb104_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 + nb104_half] ;# iter1 
	mulpd   xmm7, [esp + nb104_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 + nb104_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 + nb104_half] ;# rinv 
	mulpd   xmm5, [esp + nb104_half] ;# rinv 
	movapd [esp + nb104_rinvH2H2], xmm1
	movapd [esp + nb104_rinvH2H1], xmm5

	movapd xmm0, [esp + nb104_rsqMM]
	movapd xmm4, [esp + nb104_rsqMH1]	
	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 + nb104_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 + nb104_half] ;# iter1 of  
	mulpd   xmm7, [esp + nb104_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 + nb104_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 + nb104_half] ;# rinv 
	mulpd   xmm5, [esp + nb104_half] ;# rinv
	movapd [esp + nb104_rinvMM], xmm1
	movapd [esp + nb104_rinvMH1], xmm5

	movapd xmm0, [esp + nb104_rsqMH2]
	movapd xmm4, [esp + nb104_rsqH1M]	
	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 + nb104_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 + nb104_half] ;# iter1 
	mulpd   xmm7, [esp + nb104_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 + nb104_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 + nb104_half] ;# rinv 
	mulpd   xmm5, [esp + nb104_half] ;# rinv 
	movapd [esp + nb104_rinvMH2], xmm1
	movapd [esp + nb104_rinvH1M], xmm5

	movapd xmm0, [esp + nb104_rsqH1H1]
	movapd xmm4, [esp + nb104_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 + nb104_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 + nb104_half] ;# iter1a 
	mulpd   xmm7, [esp + nb104_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 + nb104_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 + nb104_half] ;# rinv 
	mulpd   xmm5, [esp + nb104_half] ;# rinv 
	movapd [esp + nb104_rinvH1H1], xmm1
	movapd [esp + nb104_rinvH1H2], xmm5

	movapd xmm0, [esp + nb104_rsqH2M]
	cvtpd2ps xmm1, xmm0	
	rsqrtps xmm1, xmm1
	cvtps2pd xmm1, xmm1
	
	movapd  xmm2, xmm1	;# copy of luA 
	mulpd   xmm1, xmm1	;# luA*luA 
	movapd  xmm3, [esp + nb104_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 + nb104_half] ;# iter1 

	movapd  xmm2, xmm3	;# copy of luA 
	mulpd   xmm3, xmm3	;# luA*luA 
	movapd  xmm1, [esp + nb104_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 + nb104_half] ;# rinv 
	movapd [esp + nb104_rinvH2M], xmm1

	;# start with MM interaction 
	movapd xmm0, [esp + nb104_rinvMM]
	movapd xmm7, xmm0
	mulpd  xmm0, xmm0		;# rinvsq 
	mulpd  xmm7, [esp + nb104_qqMM]	
	mulpd  xmm0, xmm7	
	addpd  xmm7, [esp + nb104_vctot] 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb104_dxMM]
	mulpd xmm1, [esp + nb104_dyMM]
	mulpd xmm2, [esp + nb104_dzMM]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb104_fixM]
	addpd xmm1, [esp + nb104_fiyM]
	addpd xmm2, [esp + nb104_fizM]
	movapd [esp + nb104_fjxM], xmm3
	movapd [esp + nb104_fjyM], xmm4
	movapd [esp + nb104_fjzM], xmm5
	movapd [esp + nb104_fixM], xmm0
	movapd [esp + nb104_fiyM], xmm1
	movapd [esp + nb104_fizM], xmm2

	;# M-H1 interaction 
	movapd xmm0, [esp + nb104_rinvMH1]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb104_qqMH]
	mulpd xmm0, xmm1	;# fsMH1  
	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 + nb104_dxMH1]
	mulpd xmm1, [esp + nb104_dyMH1]
	mulpd xmm2, [esp + nb104_dzMH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb104_fixM]
	addpd xmm1, [esp + nb104_fiyM]
	addpd xmm2, [esp + nb104_fizM]
	movapd [esp + nb104_fjxH1], xmm3
	movapd [esp + nb104_fjyH1], xmm4
	movapd [esp + nb104_fjzH1], xmm5
	movapd [esp + nb104_fixM], xmm0
	movapd [esp + nb104_fiyM], xmm1
	movapd [esp + nb104_fizM], xmm2

	;# M-H2 interaction  
	movapd xmm0, [esp + nb104_rinvMH2]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb104_qqMH]
	mulpd xmm0, xmm1	;# fsMH2  
	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 + nb104_dxMH2]
	mulpd xmm1, [esp + nb104_dyMH2]
	mulpd xmm2, [esp + nb104_dzMH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb104_fixM]
	addpd xmm1, [esp + nb104_fiyM]
	addpd xmm2, [esp + nb104_fizM]
	movapd [esp + nb104_fjxH2], xmm3
	movapd [esp + nb104_fjyH2], xmm4
	movapd [esp + nb104_fjzH2], xmm5
	movapd [esp + nb104_fixM], xmm0
	movapd [esp + nb104_fiyM], xmm1
	movapd [esp + nb104_fizM], xmm2

	;# H1-M interaction 
	movapd xmm0, [esp + nb104_rinvH1M]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb104_qqMH]
	mulpd xmm0, xmm1	;# fsH1M 
	addpd xmm7, xmm1	;# add to local vctot 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	movapd xmm3, [esp + nb104_fjxM]
	movapd xmm4, [esp + nb104_fjyM]
	movapd xmm5, [esp + nb104_fjzM]
	mulpd xmm0, [esp + nb104_dxH1M]
	mulpd xmm1, [esp + nb104_dyH1M]
	mulpd xmm2, [esp + nb104_dzH1M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb104_fixH1]
	addpd xmm1, [esp + nb104_fiyH1]
	addpd xmm2, [esp + nb104_fizH1]
	movapd [esp + nb104_fjxM], xmm3
	movapd [esp + nb104_fjyM], xmm4
	movapd [esp + nb104_fjzM], xmm5
	movapd [esp + nb104_fixH1], xmm0
	movapd [esp + nb104_fiyH1], xmm1
	movapd [esp + nb104_fizH1], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb104_rinvH1H1]
	movapd xmm1, xmm0
	mulpd xmm0, xmm0
	mulpd xmm1, [esp + nb104_qqHH]
	mulpd xmm0, xmm1	;# fsH1H1 
	addpd xmm7, xmm1	;# add to local vctot 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	movapd xmm3, [esp + nb104_fjxH1]
	movapd xmm4, [esp + nb104_fjyH1]
	movapd xmm5, [esp + nb104_fjzH1]
	mulpd xmm0, [esp + nb104_dxH1H1]