nb_kernel214_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,137 行 · 第 1/5 页

	mulpd   xmm3, [esp + nb214_half] ;# iter1a 
	mulpd   xmm7, [esp + nb214_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 + nb214_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 + nb214_half] ;# rinv 
	mulpd   xmm5, [esp + nb214_half] ;# rinv 
	movapd [esp + nb214_rinvMH1], xmm1
	movapd [esp + nb214_rinvH2M], xmm5

	;# start with OO interaction 
	movapd xmm0, [esp + nb214_rinvsqOO] ;# xmm0=rinvsq
	movapd  xmm1, xmm0	
	mulpd   xmm1, xmm1 ;# rinv4
	mulpd   xmm1, xmm0 ;#rinvsix
	movapd  xmm2, xmm1
	mulpd	xmm2, xmm2 ;# rinvtwelve
	mulpd  xmm1, [esp + nb214_c6]
	mulpd  xmm2, [esp + nb214_c12]
	movapd xmm3, xmm2
	subpd  xmm3, xmm1	;# Vvdw=Vvdw12-Vvdw6 		
	addpd  xmm3, [esp + nb214_Vvdwtot]
	mulpd  xmm1, [esp + nb214_six]
	mulpd  xmm2, [esp + nb214_twelve]
	subpd  xmm2, xmm1
	mulpd  xmm2, xmm0
	movapd [esp + nb214_Vvdwtot], xmm3

	movapd xmm0, xmm2
	movapd xmm1, xmm2 ;# fscal

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb214_dxOO]
	mulpd xmm1, [esp + nb214_dyOO]
	mulpd xmm2, [esp + nb214_dzOO]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixO]
	addpd xmm1, [esp + nb214_fiyO]
	addpd xmm2, [esp + nb214_fizO]
	movapd [esp + nb214_fjxO], xmm3
	movapd [esp + nb214_fjyO], xmm4
	movapd [esp + nb214_fjzO], xmm5
	movapd [esp + nb214_fixO], xmm0
	movapd [esp + nb214_fiyO], xmm1
	movapd [esp + nb214_fizO], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb214_rinvH1H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH1H1] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqHH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqHH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb214_dxH1H1]
	mulpd xmm1, [esp + nb214_dyH1H1]
	mulpd xmm2, [esp + nb214_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH1]
	addpd xmm1, [esp + nb214_fiyH1]
	addpd xmm2, [esp + nb214_fizH1]
	movapd [esp + nb214_fjxH1], xmm3
	movapd [esp + nb214_fjyH1], xmm4
	movapd [esp + nb214_fjzH1], xmm5
	movapd [esp + nb214_fixH1], xmm0
	movapd [esp + nb214_fiyH1], xmm1
	movapd [esp + nb214_fizH1], xmm2

	;# H1-H2 interaction  
	movapd xmm0, [esp + nb214_rinvH1H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH1H2] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqHH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqHH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb214_dxH1H2]
	mulpd xmm1, [esp + nb214_dyH1H2]
	mulpd xmm2, [esp + nb214_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH1]
	addpd xmm1, [esp + nb214_fiyH1]
	addpd xmm2, [esp + nb214_fizH1]
	movapd [esp + nb214_fjxH2], xmm3
	movapd [esp + nb214_fjyH2], xmm4
	movapd [esp + nb214_fjzH2], xmm5
	movapd [esp + nb214_fixH1], xmm0
	movapd [esp + nb214_fiyH1], xmm1
	movapd [esp + nb214_fizH1], xmm2

	;# H1-M interaction 
	movapd xmm0, [esp + nb214_rinvH1M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH1M] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqMH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqMH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6

	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb214_dxH1M]
	mulpd xmm1, [esp + nb214_dyH1M]
	mulpd xmm2, [esp + nb214_dzH1M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH1]
	addpd xmm1, [esp + nb214_fiyH1]
	addpd xmm2, [esp + nb214_fizH1]
	movapd [esp + nb214_fjxM], xmm3
	movapd [esp + nb214_fjyM], xmm4
	movapd [esp + nb214_fjzM], xmm5
	movapd [esp + nb214_fixH1], xmm0
	movapd [esp + nb214_fiyH1], xmm1
	movapd [esp + nb214_fizH1], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb214_rinvH2H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH2H1] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqHH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqHH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb214_fjxH1]
	movapd xmm4, [esp + nb214_fjyH1]
	movapd xmm5, [esp + nb214_fjzH1]
	mulpd xmm0, [esp + nb214_dxH2H1]
	mulpd xmm1, [esp + nb214_dyH2H1]
	mulpd xmm2, [esp + nb214_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH2]
	addpd xmm1, [esp + nb214_fiyH2]
	addpd xmm2, [esp + nb214_fizH2]
	movapd [esp + nb214_fjxH1], xmm3
	movapd [esp + nb214_fjyH1], xmm4
	movapd [esp + nb214_fjzH1], xmm5
	movapd [esp + nb214_fixH2], xmm0
	movapd [esp + nb214_fiyH2], xmm1
	movapd [esp + nb214_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb214_rinvH2H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH2H2] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqHH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqHH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb214_fjxH2]
	movapd xmm4, [esp + nb214_fjyH2]
	movapd xmm5, [esp + nb214_fjzH2]
	mulpd xmm0, [esp + nb214_dxH2H2]
	mulpd xmm1, [esp + nb214_dyH2H2]
	mulpd xmm2, [esp + nb214_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH2]
	addpd xmm1, [esp + nb214_fiyH2]
	addpd xmm2, [esp + nb214_fizH2]
	movapd [esp + nb214_fjxH2], xmm3
	movapd [esp + nb214_fjyH2], xmm4
	movapd [esp + nb214_fjzH2], xmm5
	movapd [esp + nb214_fixH2], xmm0
	movapd [esp + nb214_fiyH2], xmm1
	movapd [esp + nb214_fizH2], xmm2

	;# H2-M interaction 
	movapd xmm0, [esp + nb214_rinvH2M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqH2M] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqMH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqMH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb214_fjxM]
	movapd xmm4, [esp + nb214_fjyM]
	movapd xmm5, [esp + nb214_fjzM]
	mulpd xmm0, [esp + nb214_dxH2M]
	mulpd xmm1, [esp + nb214_dyH2M]
	mulpd xmm2, [esp + nb214_dzH2M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixH2]
	addpd xmm1, [esp + nb214_fiyH2]
	addpd xmm2, [esp + nb214_fizH2]
	movapd [esp + nb214_fjxM], xmm3
	movapd [esp + nb214_fjyM], xmm4
	movapd [esp + nb214_fjzM], xmm5
	movapd [esp + nb214_fixH2], xmm0
	movapd [esp + nb214_fiyH2], xmm1
	movapd [esp + nb214_fizH2], xmm2

	;# M-H1 interaction 
	movapd xmm0, [esp + nb214_rinvMH1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqMH1] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqMH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqMH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb214_fjxH1]
	movapd xmm4, [esp + nb214_fjyH1]
	movapd xmm5, [esp + nb214_fjzH1]
	mulpd xmm0, [esp + nb214_dxMH1]
	mulpd xmm1, [esp + nb214_dyMH1]
	mulpd xmm2, [esp + nb214_dzMH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixM]
	addpd xmm1, [esp + nb214_fiyM]
	addpd xmm2, [esp + nb214_fizM]
	movapd [esp + nb214_fjxH1], xmm3
	movapd [esp + nb214_fjyH1], xmm4
	movapd [esp + nb214_fjzH1], xmm5
	movapd [esp + nb214_fixM], xmm0
	movapd [esp + nb214_fiyM], xmm1
	movapd [esp + nb214_fizM], xmm2

	;# M-H2 interaction 
	movapd xmm0, [esp + nb214_rinvMH2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqMH2] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqMH] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqMH] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb214_fjxH2]
	movapd xmm4, [esp + nb214_fjyH2]
	movapd xmm5, [esp + nb214_fjzH2]
	mulpd xmm0, [esp + nb214_dxMH2]
	mulpd xmm1, [esp + nb214_dyMH2]
	mulpd xmm2, [esp + nb214_dzMH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixM]
	addpd xmm1, [esp + nb214_fiyM]
	addpd xmm2, [esp + nb214_fizM]
	movapd [esp + nb214_fjxH2], xmm3
	movapd [esp + nb214_fjyH2], xmm4
	movapd [esp + nb214_fjzH2], xmm5
	movapd [esp + nb214_fixM], xmm0
	movapd [esp + nb214_fiyM], xmm1
	movapd [esp + nb214_fizM], xmm2

	;# M-M interaction 
	movapd xmm0, [esp + nb214_rinvMM]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb214_krf]
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 

	mulpd  xmm5, [esp + nb214_rsqMM] ;# xmm5=krsq 
	movapd xmm6, xmm5
	addpd  xmm6, xmm7	;# xmm6=rinv+ krsq 
	subpd  xmm6, [esp + nb214_crf]
	mulpd  xmm6, [esp + nb214_qqMM] ;# xmm6=voul=qq*(rinv+ krsq-crf) 
	mulpd  xmm5, [esp + nb214_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb214_qqMM] ;# xmm7 = coul part of fscal 
	
	addpd  xmm6, [esp + nb214_vctot] ;# local vctot summation variable 
	mulpd  xmm0, xmm7
	movapd [esp + nb214_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb214_fjxM]
	movapd xmm4, [esp + nb214_fjyM] 
	movapd xmm5, [esp + nb214_fjzM]
	mulpd xmm0, [esp + nb214_dxMM]
	mulpd xmm1, [esp + nb214_dyMM]
	mulpd xmm2, [esp + nb214_dzMM]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb214_fixM]
	addpd xmm1, [esp + nb214_fiyM]
	addpd xmm2, [esp + nb214_fizM]
	movapd [esp + nb214_fjxM], xmm3
	movapd [esp + nb214_fjyM], xmm4
	movapd [esp + nb214_fjzM], xmm5
	movapd [esp + nb214_fixM], xmm0
	movapd [esp + nb214_fiyM], xmm1
	movapd [esp + nb214_fizM], xmm2