nb_kernel204_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,120 行 · 第 1/5 页

	mulpd xmm1, [esp + nb204_dyMH2]
	mulpd xmm2, [esp + nb204_dzMH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixM]
	addpd xmm1, [esp + nb204_fiyM]
	addpd xmm2, [esp + nb204_fizM]
	movapd [esp + nb204_fjxH2], xmm3
	movapd [esp + nb204_fjyH2], xmm4
	movapd [esp + nb204_fjzH2], xmm5
	movapd [esp + nb204_fixM], xmm0
	movapd [esp + nb204_fiyM], xmm1
	movapd [esp + nb204_fizM], xmm2

	;# H1-M interaction 
	movapd xmm0, [esp + nb204_rinvH1M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH1M] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=rinv+ krsq 
	mulpd xmm0, xmm0
	subpd  xmm4, [esp + nb204_crf]
	mulpd  xmm4, [esp + nb204_qqMH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqMH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb204_fjxM]
	movapd xmm4, [esp + nb204_fjyM]
	movapd xmm5, [esp + nb204_fjzM]
	mulpd xmm0, [esp + nb204_dxH1M]
	mulpd xmm1, [esp + nb204_dyH1M]
	mulpd xmm2, [esp + nb204_dzH1M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH1]
	addpd xmm1, [esp + nb204_fiyH1]
	addpd xmm2, [esp + nb204_fizH1]
	movapd [esp + nb204_fjxM], xmm3
	movapd [esp + nb204_fjyM], xmm4
	movapd [esp + nb204_fjzM], xmm5
	movapd [esp + nb204_fixH1], xmm0
	movapd [esp + nb204_fiyH1], xmm1
	movapd [esp + nb204_fizH1], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb204_rinvH1H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH1H1] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb204_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb204_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb204_fjxH1]
	movapd xmm4, [esp + nb204_fjyH1]
	movapd xmm5, [esp + nb204_fjzH1]
	mulpd xmm0, [esp + nb204_dxH1H1]
	mulpd xmm1, [esp + nb204_dyH1H1]
	mulpd xmm2, [esp + nb204_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH1]
	addpd xmm1, [esp + nb204_fiyH1]
	addpd xmm2, [esp + nb204_fizH1]
	movapd [esp + nb204_fjxH1], xmm3
	movapd [esp + nb204_fjyH1], xmm4
	movapd [esp + nb204_fjzH1], xmm5
	movapd [esp + nb204_fixH1], xmm0
	movapd [esp + nb204_fiyH1], xmm1
	movapd [esp + nb204_fizH1], xmm2

	;# H1-H2 interaction 
	movapd xmm0, [esp + nb204_rinvH1H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH1H2] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	mulpd xmm0, xmm0
	subpd  xmm4, [esp + nb204_crf]
	mulpd  xmm4, [esp + nb204_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb204_fjxH2]
	movapd xmm4, [esp + nb204_fjyH2]
	movapd xmm5, [esp + nb204_fjzH2]
	mulpd xmm0, [esp + nb204_dxH1H2]
	mulpd xmm1, [esp + nb204_dyH1H2]
	mulpd xmm2, [esp + nb204_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH1]
	addpd xmm1, [esp + nb204_fiyH1]
	addpd xmm2, [esp + nb204_fizH1]
	movapd [esp + nb204_fjxH2], xmm3
	movapd [esp + nb204_fjyH2], xmm4
	movapd [esp + nb204_fjzH2], xmm5
	movapd [esp + nb204_fixH1], xmm0
	movapd [esp + nb204_fiyH1], xmm1
	movapd [esp + nb204_fizH1], xmm2

	;# H2-M interaction 
	movapd xmm0, [esp + nb204_rinvH2M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH2M] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb204_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb204_qqMH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqMH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb204_fjxM]
	movapd xmm4, [esp + nb204_fjyM]
	movapd xmm5, [esp + nb204_fjzM]
	mulpd xmm0, [esp + nb204_dxH2M]
	mulpd xmm1, [esp + nb204_dyH2M]
	mulpd xmm2, [esp + nb204_dzH2M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH2]
	addpd xmm1, [esp + nb204_fiyH2]
	addpd xmm2, [esp + nb204_fizH2]
	movapd [esp + nb204_fjxM], xmm3
	movapd [esp + nb204_fjyM], xmm4
	movapd [esp + nb204_fjzM], xmm5
	movapd [esp + nb204_fixH2], xmm0
	movapd [esp + nb204_fiyH2], xmm1
	movapd [esp + nb204_fizH2], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb204_rinvH2H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH2H1] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb204_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb204_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb204_fjxH1]
	movapd xmm4, [esp + nb204_fjyH1]
	movapd xmm5, [esp + nb204_fjzH1]
	mulpd xmm0, [esp + nb204_dxH2H1]
	mulpd xmm1, [esp + nb204_dyH2H1]
	mulpd xmm2, [esp + nb204_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH2]
	addpd xmm1, [esp + nb204_fiyH2]
	addpd xmm2, [esp + nb204_fizH2]
	movapd [esp + nb204_fjxH1], xmm3
	movapd [esp + nb204_fjyH1], xmm4
	movapd [esp + nb204_fjzH1], xmm5
	movapd [esp + nb204_fixH2], xmm0
	movapd [esp + nb204_fiyH2], xmm1
	movapd [esp + nb204_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb204_rinvH2H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	movapd xmm5, [esp + nb204_krf]	
	movapd xmm1, xmm0
	mulpd  xmm5, [esp + nb204_rsqH2H2] ;# xmm5=krsq 
	movapd xmm4, xmm5
	addpd  xmm4, xmm7	;# xmm4=r inv+ krsq 
	subpd  xmm4, [esp + nb204_crf]
	mulpd xmm0, xmm0
	mulpd  xmm4, [esp + nb204_qqHH] ;# xmm4=voul=qq*(rinv+ krsq) 
	mulpd  xmm5, [esp + nb204_two]
	subpd  xmm7, xmm5	;# xmm7=rinv-2*krsq 
	mulpd  xmm7, [esp + nb204_qqHH] ;# xmm7 = coul part of fscal 
	addpd  xmm6, xmm4	;# add to local vctot 
	mulpd xmm0, xmm7	;# fsMH2 
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm1, xmm0
	movapd [esp + nb204_vctot], xmm6
	movapd xmm2, xmm0
	
	movapd xmm3, [esp + nb204_fjxH2]
	movapd xmm4, [esp + nb204_fjyH2]
	movapd xmm5, [esp + nb204_fjzH2]
	mulpd xmm0, [esp + nb204_dxH2H2]
	mulpd xmm1, [esp + nb204_dyH2H2]
	mulpd xmm2, [esp + nb204_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb204_fixH2]
	addpd xmm1, [esp + nb204_fiyH2]
	addpd xmm2, [esp + nb204_fizH2]
	movapd [esp + nb204_fjxH2], xmm3
	movapd [esp + nb204_fjyH2], xmm4
	movapd [esp + nb204_fjzH2], xmm5
	movapd [esp + nb204_fixH2], xmm0
	movapd [esp + nb204_fiyH2], xmm1
	movapd [esp + nb204_fizH2], xmm2

	mov edi, [ebp + nb204_faction]
		
	;# Did all interactions - now update j forces 
	movlpd xmm0, [edi + eax*8 + 24]
	movlpd xmm1, [edi + eax*8 + 32]
	movlpd xmm2, [edi + eax*8 + 40]
	movlpd xmm3, [edi + eax*8 + 48]
	movlpd xmm4, [edi + eax*8 + 56]
	movlpd xmm5, [edi + eax*8 + 64]
	movlpd xmm6, [edi + eax*8 + 72]
	movlpd xmm7, [edi + eax*8 + 80]
	movhpd xmm0, [edi + ebx*8 + 24]
	movhpd xmm1, [edi + ebx*8 + 32]
	movhpd xmm2, [edi + ebx*8 + 40]
	movhpd xmm3, [edi + ebx*8 + 48]
	movhpd xmm4, [edi + ebx*8 + 56]
	movhpd xmm5, [edi + ebx*8 + 64]
	movhpd xmm6, [edi + ebx*8 + 72]
	movhpd xmm7, [edi + ebx*8 + 80]
	addpd xmm0, [esp + nb204_fjxH1]
	addpd xmm1, [esp + nb204_fjyH1]
	addpd xmm2, [esp + nb204_fjzH1]
	addpd xmm3, [esp + nb204_fjxH2]
	addpd xmm4, [esp + nb204_fjyH2]
	addpd xmm5, [esp + nb204_fjzH2]
	addpd xmm6, [esp + nb204_fjxM]
	addpd xmm7, [esp + nb204_fjyM]
	movlpd [edi + eax*8 + 24], xmm0
	movlpd [edi + eax*8 + 32], xmm1
	movlpd [edi + eax*8 + 40], xmm2
	movlpd [edi + eax*8 + 48], xmm3
	movlpd [edi + eax*8 + 56], xmm4
	movlpd [edi + eax*8 + 64], xmm5
	movlpd [edi + eax*8 + 72], xmm6
	movlpd [edi + eax*8 + 80], xmm7
	movhpd [edi + ebx*8 + 24], xmm0
	movhpd [edi + ebx*8 + 32], xmm1
	movhpd [edi + ebx*8 + 40], xmm2
	movhpd [edi + ebx*8 + 48], xmm3
	movhpd [edi + ebx*8 + 56], xmm4
	movhpd [edi + ebx*8 + 64], xmm5
	movhpd [edi + ebx*8 + 72], xmm6
	movhpd [edi + ebx*8 + 80], xmm7

	movlpd xmm0, [edi + eax*8 + 88]
	movhpd xmm0, [edi + ebx*8 + 88]
	addpd xmm0, [esp + nb204_fjzM]
	movlpd [edi + eax*8 + 88], xmm0
	movhpd [edi + ebx*8 + 88], xmm0
	
	;# should we do one more iteration? 
	sub dword ptr [esp + nb204_innerk],  2
	jl    .nb204_checksingle
	jmp   .nb204_unroll_loop
.nb204_checksingle:
	mov   edx, [esp + nb204_innerk]
	and   edx, 1
	jnz   .nb204_dosingle
	jmp   .nb204_updateouterdata
.nb204_dosingle:
	mov   edx, [esp + nb204_innerjjnr]     ;# pointer to jjnr[k] 
	mov   eax, [edx]
	
	mov esi, [ebp + nb204_pos]
	lea   eax, [eax + eax*2]  

	;# move j coordinates to local temp variables 
	movlpd xmm2, [esi + eax*8 + 24]
	movlpd xmm3, [esi + eax*8 + 32]
	movlpd xmm4, [esi + eax*8 + 40]
	movlpd xmm5, [esi + eax*8 + 48]
	movlpd xmm6, [esi + eax*8 + 56]
	movlpd xmm7, [esi + eax*8 + 64]
	movapd 	[esp + nb204_jxH1], xmm2
	movapd 	[esp + nb204_jyH1], xmm3
	movapd 	[esp + nb204_jzH1], xmm4
	movapd 	[esp + nb204_jxH2], xmm5
	movapd 	[esp + nb204_jyH2], xmm6
	movapd 	[esp + nb204_jzH2], xmm7
	movlpd xmm2, [esi + eax*8 + 72]
	movlpd xmm3, [esi + eax*8 + 80]
	movlpd xmm4, [esi + eax*8 + 88]
	movapd 	[esp + nb204_jxM], xmm2
	movapd 	[esp + nb204_jyM], xmm3
	movapd 	[esp + nb204_jzM], xmm4
	
	movapd xmm0, [esp + nb204_ixM]
	movapd xmm1, [esp + nb204_iyM]
	movapd xmm2, [esp + nb204_izM]
	movapd xmm3, [esp + nb204_ixM]
	movapd xmm4, [esp + nb204_iyM]
	movapd xmm5, [esp + nb204_izM]
	subsd  xmm0, [esp + nb204_jxM]
	subsd  xmm1, [esp + nb204_jyM]
	subsd  xmm2, [esp + nb204_jzM]
	subsd  xmm3, [esp + nb204_jxH1]
	subsd  xmm4, [esp + nb204_jyH1]
	subsd  xmm5, [esp + nb204_jzH1]
	movapd [esp + nb204_dxMM], xmm0
	movapd [esp + nb204_dyMM], xmm1
	movapd [esp + nb204_dzMM], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb204_dxMH1], xmm3
	movapd [esp + nb204_dyMH1], xmm4
	movapd [esp + nb204_dzMH1], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb204_rsqMM], xmm0
	movapd [esp + nb204_rsqMH1], xmm3

	movapd xmm0, [esp + nb204_ixM]
	movapd xmm1, [esp + nb204_iyM]
	movapd xmm2, [esp + nb204_izM]
	movapd xmm3, [esp + nb204_ixH1]
	movapd xmm4, [esp + nb204_iyH1]
	movapd xmm5, [esp + nb204_izH1]
	subsd  xmm0, [esp + nb204_jxH2]
	subsd  xmm1, [esp + nb204_jyH2]
	subsd  xmm2, [esp + nb204_jzH2]
	subsd  xmm3, [esp + nb204_jxM]
	subsd  xmm4, [esp + nb204_jyM]
	subsd  xmm5, [esp + nb204_jzM]
	movapd [esp + nb204_dxMH2], xmm0
	movapd [esp + nb204_dyMH2], xmm1
	movapd [esp + nb204_dzMH2], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb204_dxH1M], xmm3
	movapd [esp + nb204_dyH1M], xmm4
	movapd [esp + nb204_dzH1M], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb204_rsqMH2], xmm0
	movapd [esp + nb204_rsqH1M], xmm3

	movapd xmm0, [esp + nb204_ixH1]
	movapd xmm1, [esp + nb204_iyH1]
	movapd xmm2, [esp + nb204_izH1]
	movapd xmm3, [esp + nb204_ixH1]
	movapd xmm4, [esp + nb204_iyH1]
	movapd xmm5, [esp + nb204_izH1]
	subsd  xmm0, [esp + nb204_jxH1]
	subsd  xmm1, [esp + nb204_jyH1]
	subsd  xmm2, [esp + nb204_jzH1]
	subsd  xmm3, [esp + nb204_jxH2]
	subsd  xmm4, [esp + nb204_jyH2]
	subsd  xmm5, [esp + nb204_jzH2]
	movapd [esp + nb204_dxH1H1], xmm0
	movapd [esp + nb204_dyH1H1], xmm1
	movapd [esp + nb204_dzH1H1], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movapd [esp + nb204_dxH1H2], xmm3
	movapd [esp + nb204_dyH1H2], xmm4
	movapd [esp + nb204_dzH1H2], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
	movapd [esp + nb204_rsqH1H1], xmm0