nb_kernel114_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,222 行 · 第 1/5 页

	mulpd xmm1, [esp + nb114_dyOO]
	mulpd xmm2, [esp + nb114_dzOO]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixO]
	addpd xmm1, [esp + nb114_fiyO]
	addpd xmm2, [esp + nb114_fizO]
	movapd [esp + nb114_fjxO], xmm3
	movapd [esp + nb114_fjyO], xmm4
	movapd [esp + nb114_fjzO], xmm5
	movapd [esp + nb114_fixO], xmm0
	movapd [esp + nb114_fiyO], xmm1
	movapd [esp + nb114_fizO], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb114_rinvH1H1]
	movapd xmm7, xmm0		;# xmm7=rinv 
	mulpd  xmm0, xmm0		;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqHH] ;# xmm7=vcoul
	mulpd  xmm0, xmm7		;# fscal
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb114_dxH1H1]
	mulpd xmm1, [esp + nb114_dyH1H1]
	mulpd xmm2, [esp + nb114_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH1]
	addpd xmm1, [esp + nb114_fiyH1]
	addpd xmm2, [esp + nb114_fizH1]
	movapd [esp + nb114_fjxH1], xmm3
	movapd [esp + nb114_fjyH1], xmm4
	movapd [esp + nb114_fjzH1], xmm5
	movapd [esp + nb114_fixH1], xmm0
	movapd [esp + nb114_fiyH1], xmm1
	movapd [esp + nb114_fizH1], xmm2

	;# H1-H2 interaction  
	movapd xmm0, [esp + nb114_rinvH1H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqHH] ;# vcoul
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb114_dxH1H2]
	mulpd xmm1, [esp + nb114_dyH1H2]
	mulpd xmm2, [esp + nb114_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH1]
	addpd xmm1, [esp + nb114_fiyH1]
	addpd xmm2, [esp + nb114_fizH1]
	movapd [esp + nb114_fjxH2], xmm3
	movapd [esp + nb114_fjyH2], xmm4
	movapd [esp + nb114_fjzH2], xmm5
	movapd [esp + nb114_fixH1], xmm0
	movapd [esp + nb114_fiyH1], xmm1
	movapd [esp + nb114_fizH1], xmm2

	;# H1-M interaction 
	movapd xmm0, [esp + nb114_rinvH1M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqMH] ;# vcoul
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb114_dxH1M]
	mulpd xmm1, [esp + nb114_dyH1M]
	mulpd xmm2, [esp + nb114_dzH1M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH1]
	addpd xmm1, [esp + nb114_fiyH1]
	addpd xmm2, [esp + nb114_fizH1]
	movapd [esp + nb114_fjxM], xmm3
	movapd [esp + nb114_fjyM], xmm4
	movapd [esp + nb114_fjzM], xmm5
	movapd [esp + nb114_fixH1], xmm0
	movapd [esp + nb114_fiyH1], xmm1
	movapd [esp + nb114_fizH1], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb114_rinvH2H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqHH] 
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb114_fjxH1]
	movapd xmm4, [esp + nb114_fjyH1]
	movapd xmm5, [esp + nb114_fjzH1]
	mulpd xmm0, [esp + nb114_dxH2H1]
	mulpd xmm1, [esp + nb114_dyH2H1]
	mulpd xmm2, [esp + nb114_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH2]
	addpd xmm1, [esp + nb114_fiyH2]
	addpd xmm2, [esp + nb114_fizH2]
	movapd [esp + nb114_fjxH1], xmm3
	movapd [esp + nb114_fjyH1], xmm4
	movapd [esp + nb114_fjzH1], xmm5
	movapd [esp + nb114_fixH2], xmm0
	movapd [esp + nb114_fiyH2], xmm1
	movapd [esp + nb114_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb114_rinvH2H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqHH] ;# vcoul
	
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb114_fjxH2]
	movapd xmm4, [esp + nb114_fjyH2]
	movapd xmm5, [esp + nb114_fjzH2]
	mulpd xmm0, [esp + nb114_dxH2H2]
	mulpd xmm1, [esp + nb114_dyH2H2]
	mulpd xmm2, [esp + nb114_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH2]
	addpd xmm1, [esp + nb114_fiyH2]
	addpd xmm2, [esp + nb114_fizH2]
	movapd [esp + nb114_fjxH2], xmm3
	movapd [esp + nb114_fjyH2], xmm4
	movapd [esp + nb114_fjzH2], xmm5
	movapd [esp + nb114_fixH2], xmm0
	movapd [esp + nb114_fiyH2], xmm1
	movapd [esp + nb114_fizH2], xmm2

	;# H2-M interaction 
	movapd xmm0, [esp + nb114_rinvH2M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqMH] ;# vcoul
	
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb114_fjxM]
	movapd xmm4, [esp + nb114_fjyM]
	movapd xmm5, [esp + nb114_fjzM]
	mulpd xmm0, [esp + nb114_dxH2M]
	mulpd xmm1, [esp + nb114_dyH2M]
	mulpd xmm2, [esp + nb114_dzH2M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixH2]
	addpd xmm1, [esp + nb114_fiyH2]
	addpd xmm2, [esp + nb114_fizH2]
	movapd [esp + nb114_fjxM], xmm3
	movapd [esp + nb114_fjyM], xmm4
	movapd [esp + nb114_fjzM], xmm5
	movapd [esp + nb114_fixH2], xmm0
	movapd [esp + nb114_fiyH2], xmm1
	movapd [esp + nb114_fizH2], xmm2

	;# M-H1 interaction 
	movapd xmm0, [esp + nb114_rinvMH1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqMH]
	
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb114_fjxH1]
	movapd xmm4, [esp + nb114_fjyH1]
	movapd xmm5, [esp + nb114_fjzH1]
	mulpd xmm0, [esp + nb114_dxMH1]
	mulpd xmm1, [esp + nb114_dyMH1]
	mulpd xmm2, [esp + nb114_dzMH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixM]
	addpd xmm1, [esp + nb114_fiyM]
	addpd xmm2, [esp + nb114_fizM]
	movapd [esp + nb114_fjxH1], xmm3
	movapd [esp + nb114_fjyH1], xmm4
	movapd [esp + nb114_fjzH1], xmm5
	movapd [esp + nb114_fixM], xmm0
	movapd [esp + nb114_fiyM], xmm1
	movapd [esp + nb114_fizM], xmm2

	;# M-H2 interaction 
	movapd xmm0, [esp + nb114_rinvMH2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqMH] 
	
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot]
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb114_fjxH2]
	movapd xmm4, [esp + nb114_fjyH2]
	movapd xmm5, [esp + nb114_fjzH2]
	mulpd xmm0, [esp + nb114_dxMH2]
	mulpd xmm1, [esp + nb114_dyMH2]
	mulpd xmm2, [esp + nb114_dzMH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixM]
	addpd xmm1, [esp + nb114_fiyM]
	addpd xmm2, [esp + nb114_fizM]
	movapd [esp + nb114_fjxH2], xmm3
	movapd [esp + nb114_fjyH2], xmm4
	movapd [esp + nb114_fjzH2], xmm5
	movapd [esp + nb114_fixM], xmm0
	movapd [esp + nb114_fiyM], xmm1
	movapd [esp + nb114_fizM], xmm2

	;# M-M interaction 
	movapd xmm0, [esp + nb114_rinvMM]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	mulpd  xmm7, [esp + nb114_qqMM] ;# vcoul
	
	mulpd  xmm0, xmm7
	addpd  xmm7, [esp + nb114_vctot] ;# local vctot summation variable 
	movapd [esp + nb114_vctot], xmm7
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb114_fjxM]
	movapd xmm4, [esp + nb114_fjyM] 
	movapd xmm5, [esp + nb114_fjzM]
	mulpd xmm0, [esp + nb114_dxMM]
	mulpd xmm1, [esp + nb114_dyMM]
	mulpd xmm2, [esp + nb114_dzMM]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb114_fixM]
	addpd xmm1, [esp + nb114_fiyM]
	addpd xmm2, [esp + nb114_fizM]
	movapd [esp + nb114_fjxM], xmm3
	movapd [esp + nb114_fjyM], xmm4
	movapd [esp + nb114_fjzM], xmm5
	movapd [esp + nb114_fixM], xmm0
	movapd [esp + nb114_fiyM], xmm1
	movapd [esp + nb114_fizM], xmm2

	mov edi, [ebp + nb114_faction]
	
	;# Did all interactions - now update j forces 
	;# Step1 - transpose fjxO, fjyO and fjzO, fjxH1
	movapd xmm0, [esp + nb114_fjxO]
	movapd xmm1, [esp + nb114_fjyO]
	movapd xmm2, [esp + nb114_fjzO]
	movapd xmm3, [esp + nb114_fjxH1]
	movapd xmm4, xmm0
	movapd xmm5, xmm2
	unpcklpd xmm0, xmm1   ;# fjOxA fjOyA
	unpckhpd xmm4, xmm1   ;# fjOxB fjOyB
	unpcklpd xmm2, xmm3   ;# fjOzA fjH1xA
	unpckhpd xmm5, xmm3   ;# fjOzB fjH1xB
	movlpd xmm1, [edi + eax*8]
	movlpd xmm3, [edi + ebx*8]
	movhpd xmm1, [edi + eax*8 + 8]
	movhpd xmm3, [edi + ebx*8 + 8]
	movlpd xmm6, [edi + eax*8 + 16]
	movlpd xmm7, [edi + ebx*8 + 16]
	movhpd xmm6, [edi + eax*8 + 24]
	movhpd xmm7, [edi + ebx*8 + 24]
	addpd  xmm1, xmm0
	addpd  xmm3, xmm4
	addpd  xmm6, xmm2
	addpd  xmm7, xmm5
	movlpd [edi + eax*8],      xmm1
	movlpd [edi + ebx*8],      xmm3
	movhpd [edi + eax*8 + 8],  xmm1
	movhpd [edi + ebx*8 + 8],  xmm3
	movlpd [edi + eax*8 + 16], xmm6
	movlpd [edi + ebx*8 + 16], xmm7
	movhpd [edi + eax*8 + 24], xmm6
	movhpd [edi + ebx*8 + 24], xmm7

	;# Step2 - transpose fjyH1, fjzH1 and fjxH2, fjyH2
	movapd xmm0, [esp + nb114_fjyH1]
	movapd xmm1, [esp + nb114_fjzH1]
	movapd xmm2, [esp + nb114_fjxH2]
	movapd xmm3, [esp + nb114_fjyH2]
	movapd xmm4, xmm0
	movapd xmm5, xmm2
	unpcklpd xmm0, xmm1   ;# fjOxA fjOyA
	unpckhpd xmm4, xmm1   ;# fjOxB fjOyB
	unpcklpd xmm2, xmm3   ;# fjOzA fjH1xA
	unpckhpd xmm5, xmm3   ;# fjOzB fjH1xB
	movlpd xmm1, [edi + eax*8 + 32]
	movlpd xmm3, [edi + ebx*8 + 32]
	movhpd xmm1, [edi + eax*8 + 40]
	movhpd xmm3, [edi + ebx*8 + 40]
	movlpd xmm6, [edi + eax*8 + 48]
	movlpd xmm7, [edi + ebx*8 + 48]
	movhpd xmm6, [edi + eax*8 + 56]
	movhpd xmm7, [edi + ebx*8 + 56]
	addpd  xmm1, xmm0
	addpd  xmm3, xmm4
	addpd  xmm6, xmm2
	addpd  xmm7, xmm5
	movlpd [edi + eax*8 + 32], xmm1
	movlpd [edi + ebx*8 + 32], xmm3
	movhpd [edi + eax*8 + 40], xmm1
	movhpd [edi + ebx*8 + 40], xmm3
	movlpd [edi + eax*8 + 48], xmm6
	movlpd [edi + ebx*8 + 48], xmm7
	movhpd [edi + eax*8 + 56], xmm6
	movhpd [edi + ebx*8 + 56], xmm7

	;# Step3 - transpose fjzH2, fjxM and fjyM, fjzM
	movapd xmm0, [esp + nb114_fjzH2]
	movapd xmm1, [esp + nb114_fjxM]
	movapd xmm2, [esp + nb114_fjyM]
	movapd xmm3, [esp + nb114_fjzM]
	movapd xmm4, xmm0
	movapd xmm5, xmm2
	unpcklpd xmm0, xmm1   ;# fjOxA fjOyA
	unpckhpd xmm4, xmm1   ;# fjOxB fjOyB
	unpcklpd xmm2, xmm3   ;# fjOzA fjH1xA
	unpckhpd xmm5, xmm3   ;# fjOzB fjH1xB
	movlpd xmm1, [edi + eax*8 + 64]
	movlpd xmm3, [edi + ebx*8 + 64]
	movhpd xmm1, [edi + eax*8 + 72]
	movhpd xmm3, [edi + ebx*8 + 72]
	movlpd xmm6, [edi + eax*8 + 80]
	movlpd xmm7, [edi + ebx*8 + 80]
	movhpd xmm6, [edi + eax*8 + 88]
	movhpd xmm7, [edi + ebx*8 + 88]
	addpd  xmm1, xmm0
	addpd  xmm3, xmm4
	addpd  xmm6, xmm2
	addpd  xmm7, xmm5
	movlpd [edi + eax*8 + 64], xmm1
	movlpd [edi + ebx*8 + 64], xmm3
	movhpd [edi + eax*8 + 72], xmm1
	movhpd [edi + ebx*8 + 72], xmm3
	movlpd [edi + eax*8 + 80], xmm6
	movlpd [edi + ebx*8 + 80], xmm7
	movhpd [edi + eax*8 + 88], xmm6
	movhpd [edi + ebx*8 + 88], xmm7

	;# should we do one more iteration? 
	sub dword ptr [esp + nb114_innerk],  2
	jl    .nb114_checksingle
	jmp   .nb114_unroll_loop
.nb114_checksingle:
	mov   edx, [esp + nb114_innerk]
	and   edx, 1
	jnz   .nb114_dosingle
	jmp   .nb114_updateouterdata
.nb114_dosingle:
	mov   edx, [esp + nb114_innerjjnr]     ;# pointer to jjnr[k] 
	mov   eax, [edx]

	mov esi, [ebp + nb114_pos]       ;# base of pos[] 

	lea   eax, [eax + eax*2]     ;# replace jnr with j3 
	
	;# move j coordinates to local temp variables 
	;# load ox, oy, oz, h1x
	movlpd xmm0, [esi + eax*8]
	movhpd xmm0, [esi + eax*8 + 8]
	movlpd xmm1, [esi + eax*8 + 16]
	movhpd xmm1, [esi + eax*8 + 24]
	movlpd xmm2, [esi + eax*8 + 32]
	movhpd xmm2, [esi + eax*8 + 40]
	movlpd xmm3, [esi + eax*8 + 48]
	movhpd xmm3, [esi + eax*8 + 56]
	movlpd xmm4, [esi + eax*8 + 64]
	movhpd xmm4, [esi + eax*8 + 72]
	movlpd xmm5, [esi + eax*8 + 80]
	movhpd xmm5, [esi + eax*8 + 88]
	movsd  [esp + nb114_jxO], xmm0
	movsd  [esp + nb114_jzO], xmm1
	movsd  [esp + nb114_jyH1], xmm2
	movsd  [esp + nb114_jxH2], xmm3
	movsd  [esp + nb114_jzH2], xmm4
	movsd  [esp + nb114_jyM], xmm5
	unpckhpd xmm0, xmm0
	unpckhpd xmm1, xmm1
	unpckhpd xmm2, xmm2
	unpckhpd xmm3, xmm3
	unpckhpd xmm4, xmm4
	unpckhpd xmm5, xmm5
	movsd  [esp + nb114_jyO], xmm0
	movsd  [esp + nb114_jxH1], xmm1
	movsd  [esp + nb114_jzH1], xmm2
	movsd  [esp + nb114_jyH2], xmm3