nb_kernel134_ia32_sse2.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,244 行 · 第 1/5 页

	shl ebx, 3
	
	mov  esi, [ebp + nb134_VFtab]

	;# dispersion 
	movlpd xmm4, [esi + ebx*8]	;# Y1 	
	movhpd xmm4, [esi + ebx*8 + 8]	;# Y1 F1 	
	movapd xmm5, xmm4
	unpcklpd xmm4, xmm3	;# Y1 Y2 
	unpckhpd xmm5, xmm3	;# F1 F2 

	movlpd xmm6, [esi + ebx*8 + 16]	;# G1
	movhpd xmm6, [esi + ebx*8 + 24]	;# G1 H1 	
	movapd xmm7, xmm6
	unpcklpd xmm6, xmm3	;# G1 G2 
	unpckhpd xmm7, xmm3	;# H1 H2 
	;# dispersion table ready, in xmm4-xmm7 	
	mulsd  xmm6, xmm1	;# xmm6=Geps 
	mulsd  xmm7, xmm2	;# xmm7=Heps2 
	addsd  xmm5, xmm6
	addsd  xmm5, xmm7	;# xmm5=Fp 	
	mulsd  xmm7, [esp + nb134_two]	;# two*Heps2 
	addsd  xmm7, xmm6
	addsd  xmm7, xmm5 ;# xmm7=FF 
	mulsd  xmm5, xmm1 ;# xmm5=eps*Fp 
	addsd  xmm5, xmm4 ;# xmm5=VV 

	movsd xmm4, [esp + nb134_c6]
	mulsd  xmm7, xmm4	 ;# fijD 
	mulsd  xmm5, xmm4	 ;# Vvdw6 

	;# put scalar force on stack Update Vvdwtot directly 
	addsd  xmm5, [esp + nb134_Vvdwtot]
	xorpd  xmm3, xmm3
	mulsd  xmm7, [esp + nb134_tsc]
	subsd  xmm3, xmm7
	movsd [esp + nb134_fstmp], xmm3
	movsd [esp + nb134_Vvdwtot], xmm5

	;# repulsion 
	movlpd xmm4, [esi + ebx*8 + 32]	;# Y1 	
	movhpd xmm4, [esi + ebx*8 + 40]	;# Y1 F1 	

	movapd xmm5, xmm4
	unpcklpd xmm4, xmm3	;# Y1 Y2 
	unpckhpd xmm5, xmm3	;# F1 F2 

	movlpd xmm6, [esi + ebx*8 + 48]	;# G1
	movhpd xmm6, [esi + ebx*8 + 56]	;# G1 H1 	

	movapd xmm7, xmm6
	unpcklpd xmm6, xmm3	;# G1 G2 
	unpckhpd xmm7, xmm3	;# H1 H2 
	
	;# table ready, in xmm4-xmm7 	
	mulsd  xmm6, xmm1	;# xmm6=Geps 
	mulsd  xmm7, xmm2	;# xmm7=Heps2 
	addsd  xmm5, xmm6
	addsd  xmm5, xmm7	;# xmm5=Fp 	
	mulsd  xmm7, [esp + nb134_two]	;# two*Heps2 
	addsd  xmm7, xmm6
	addsd  xmm7, xmm5 ;# xmm7=FF 
	mulsd  xmm5, xmm1 ;# xmm5=eps*Fp 
	addsd  xmm5, xmm4 ;# xmm5=VV 
	
	movsd xmm4, [esp + nb134_c12]
	mulsd  xmm7, xmm4 
	mulsd  xmm5, xmm4  
	
	addsd  xmm5, [esp + nb134_Vvdwtot]
	movsd xmm3, [esp + nb134_fstmp]
	mulsd  xmm7, [esp + nb134_tsc]
	subsd  xmm3, xmm7
	movsd [esp + nb134_Vvdwtot], xmm5

	mulsd  xmm0, xmm3
	movsd xmm1, xmm0
	movsd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulsd xmm0, [esp + nb134_dxOO]
	mulsd xmm1, [esp + nb134_dyOO]
	mulsd xmm2, [esp + nb134_dzOO]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixO]
	addsd xmm1, [esp + nb134_fiyO]
	addsd xmm2, [esp + nb134_fizO]
	movsd [esp + nb134_fjxO], xmm3
	movsd [esp + nb134_fjyO], xmm4
	movsd [esp + nb134_fjzO], xmm5
	movsd [esp + nb134_fixO], xmm0
	movsd [esp + nb134_fiyO], xmm1
	movsd [esp + nb134_fizO], xmm2

	;# H1-H1 interaction 
	movsd  xmm0, [esp + nb134_rinvH1H1]
	movsd  xmm6, xmm0	;# xmm6=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm6, [esp + nb134_qqHH] ;# vcoul
	mulsd xmm0, xmm6
	addsd  xmm6, [esp + nb134_vctot]

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulsd xmm0, [esp + nb134_dxH1H1]
	mulsd xmm1, [esp + nb134_dyH1H1]
	mulsd xmm2, [esp + nb134_dzH1H1]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH1]
	addsd xmm1, [esp + nb134_fiyH1]
	addsd xmm2, [esp + nb134_fizH1]
	movsd [esp + nb134_fjxH1], xmm3
	movsd [esp + nb134_fjyH1], xmm4
	movsd [esp + nb134_fjzH1], xmm5
	movsd [esp + nb134_fixH1], xmm0
	movsd [esp + nb134_fiyH1], xmm1
	movsd [esp + nb134_fizH1], xmm2

	;# H1-H2 interaction  
	movsd  xmm0, [esp + nb134_rinvH1H2]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqHH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulsd xmm0, [esp + nb134_dxH1H2]
	mulsd xmm1, [esp + nb134_dyH1H2]
	mulsd xmm2, [esp + nb134_dzH1H2]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH1]
	addsd xmm1, [esp + nb134_fiyH1]
	addsd xmm2, [esp + nb134_fizH1]
	movsd [esp + nb134_fjxH2], xmm3
	movsd [esp + nb134_fjyH2], xmm4
	movsd [esp + nb134_fjzH2], xmm5
	movsd [esp + nb134_fixH1], xmm0
	movsd [esp + nb134_fiyH1], xmm1
	movsd [esp + nb134_fizH1], xmm2

	;# H1-M interaction 
	movsd  xmm0, [esp + nb134_rinvH1M]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqMH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulsd xmm0, [esp + nb134_dxH1M]
	mulsd xmm1, [esp + nb134_dyH1M]
	mulsd xmm2, [esp + nb134_dzH1M]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH1]
	addsd xmm1, [esp + nb134_fiyH1]
	addsd xmm2, [esp + nb134_fizH1]
	movsd [esp + nb134_fjxM], xmm3
	movsd [esp + nb134_fjyM], xmm4
	movsd [esp + nb134_fjzM], xmm5
	movsd [esp + nb134_fixH1], xmm0
	movsd [esp + nb134_fiyH1], xmm1
	movsd [esp + nb134_fizH1], xmm2

	;# H2-H1 interaction 
	movsd  xmm0, [esp + nb134_rinvH2H1]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqHH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH1]
	movapd xmm4, [esp + nb134_fjyH1]
	movapd xmm5, [esp + nb134_fjzH1]
	mulsd xmm0, [esp + nb134_dxH2H1]
	mulsd xmm1, [esp + nb134_dyH2H1]
	mulsd xmm2, [esp + nb134_dzH2H1]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH2]
	addsd xmm1, [esp + nb134_fiyH2]
	addsd xmm2, [esp + nb134_fizH2]
	movsd [esp + nb134_fjxH1], xmm3
	movsd [esp + nb134_fjyH1], xmm4
	movsd [esp + nb134_fjzH1], xmm5
	movsd [esp + nb134_fixH2], xmm0
	movsd [esp + nb134_fiyH2], xmm1
	movsd [esp + nb134_fizH2], xmm2

	;# H2-H2 interaction 
	movsd  xmm0, [esp + nb134_rinvH2H2]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqHH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movsd xmm3, [esp + nb134_fjxH2]
	movsd xmm4, [esp + nb134_fjyH2]
	movsd xmm5, [esp + nb134_fjzH2]
	mulsd xmm0, [esp + nb134_dxH2H2]
	mulsd xmm1, [esp + nb134_dyH2H2]
	mulsd xmm2, [esp + nb134_dzH2H2]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH2]
	addsd xmm1, [esp + nb134_fiyH2]
	addsd xmm2, [esp + nb134_fizH2]
	movsd [esp + nb134_fjxH2], xmm3
	movsd [esp + nb134_fjyH2], xmm4
	movsd [esp + nb134_fjzH2], xmm5
	movsd [esp + nb134_fixH2], xmm0
	movsd [esp + nb134_fiyH2], xmm1
	movsd [esp + nb134_fizH2], xmm2

	;# H2-M interaction 
	movsd  xmm0, [esp + nb134_rinvH2M]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqMH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxM]
	movapd xmm4, [esp + nb134_fjyM]
	movapd xmm5, [esp + nb134_fjzM]
	mulsd xmm0, [esp + nb134_dxH2M]
	mulsd xmm1, [esp + nb134_dyH2M]
	mulsd xmm2, [esp + nb134_dzH2M]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixH2]
	addsd xmm1, [esp + nb134_fiyH2]
	addsd xmm2, [esp + nb134_fizH2]
	movsd [esp + nb134_fjxM], xmm3
	movsd [esp + nb134_fjyM], xmm4
	movsd [esp + nb134_fjzM], xmm5
	movsd [esp + nb134_fixH2], xmm0
	movsd [esp + nb134_fiyH2], xmm1
	movsd [esp + nb134_fizH2], xmm2

	;# M-H1 interaction 
	movsd  xmm0, [esp + nb134_rinvMH1]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqMH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH1]
	movapd xmm4, [esp + nb134_fjyH1]
	movapd xmm5, [esp + nb134_fjzH1]
	mulsd xmm0, [esp + nb134_dxMH1]
	mulsd xmm1, [esp + nb134_dyMH1]
	mulsd xmm2, [esp + nb134_dzMH1]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixM]
	addsd xmm1, [esp + nb134_fiyM]
	addsd xmm2, [esp + nb134_fizM]
	movsd [esp + nb134_fjxH1], xmm3
	movsd [esp + nb134_fjyH1], xmm4
	movsd [esp + nb134_fjzH1], xmm5
	movsd [esp + nb134_fixM], xmm0
	movsd [esp + nb134_fiyM], xmm1
	movsd [esp + nb134_fizM], xmm2

	;# M-H2 interaction 
	movsd  xmm0, [esp + nb134_rinvMH2]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqMH] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4

	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH2]
	movapd xmm4, [esp + nb134_fjyH2]
	movapd xmm5, [esp + nb134_fjzH2]
	mulsd xmm0, [esp + nb134_dxMH2]
	mulsd xmm1, [esp + nb134_dyMH2]
	mulsd xmm2, [esp + nb134_dzMH2]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixM]
	addsd xmm1, [esp + nb134_fiyM]
	addsd xmm2, [esp + nb134_fizM]
	movsd [esp + nb134_fjxH2], xmm3
	movsd [esp + nb134_fjyH2], xmm4
	movsd [esp + nb134_fjzH2], xmm5
	movsd [esp + nb134_fixM], xmm0
	movsd [esp + nb134_fiyM], xmm1
	movsd [esp + nb134_fizM], xmm2

	;# M-M interaction 
	movsd  xmm0, [esp + nb134_rinvMM]
	movsd  xmm4, xmm0	;# xmm7=rinv 
	mulsd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulsd  xmm4, [esp + nb134_qqMM] ;# vcoul
	mulsd xmm0, xmm4
	addsd  xmm6, xmm4
	movsd [esp + nb134_vctot], xmm6
	movsd xmm1, xmm0
	movsd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxM]
	movapd xmm4, [esp + nb134_fjyM]
	movapd xmm5, [esp + nb134_fjzM]
	mulsd xmm0, [esp + nb134_dxMM]
	mulsd xmm1, [esp + nb134_dyMM]
	mulsd xmm2, [esp + nb134_dzMM]
	subsd xmm3, xmm0
	subsd xmm4, xmm1
	subsd xmm5, xmm2
	addsd xmm0, [esp + nb134_fixM]
	addsd xmm1, [esp + nb134_fiyM]
	addsd xmm2, [esp + nb134_fizM]
	movsd [esp + nb134_fjxM], xmm3
	movsd [esp + nb134_fjyM], xmm4
	movsd [esp + nb134_fjzM], xmm5
	movsd [esp + nb134_fixM], xmm0
	movsd [esp + nb134_fiyM], xmm1
	movsd [esp + nb134_fizM], xmm2

	mov edi, [ebp + nb134_faction]

	;# Did all interactions - now update j forces 
	;# Step1 - merge forces
	movlpd xmm0, [esp + nb134_fjxO]
	movlpd xmm1, [esp + nb134_fjzO]
	movlpd xmm2, [esp + nb134_fjyH1]
	movlpd xmm3, [esp + nb134_fjxH2]
	movlpd xmm4, [esp + nb134_fjzH2]
	movlpd xmm5, [esp + nb134_fjyM]

	movhpd xmm0, [esp + nb134_fjyO]
	movhpd xmm1, [esp + nb134_fjxH1]
	movhpd xmm2, [esp + nb134_fjzH1]
	movhpd xmm3, [esp + nb134_fjyH2]
	movhpd xmm4, [esp + nb134_fjxM]
	movhpd xmm5, [esp + nb134_fjzM]

	movlps xmm6, [edi + eax*8]
	movhps xmm6, [edi + eax*8 + 8]
	movlps xmm7, [edi + eax*8 + 16]
	movhps xmm7, [edi + eax*8 + 24]
	addpd  xmm0, xmm6
	addpd  xmm1, xmm7
	movlps xmm6, [edi + eax*8 + 32]
	movhps xmm6, [edi + eax*8 + 40]
	movlps xmm7, [edi + eax*8 + 48]
	movhps xmm7, [edi + eax*8 + 56]
	addpd  xmm2, xmm6
	addpd  xmm3, xmm7
	movlps xmm6, [edi + eax*8 + 64]
	movhps xmm6, [edi + eax*8 + 72]
	movlps xmm7, [edi + eax*8 + 80]
	movhps xmm7, [edi + eax*8 + 88]
	addpd  xmm4, xmm6
	addpd  xmm5, xmm7
	
	movlpd [edi + eax*8],      xmm0
	movhpd [edi + eax*8 + 8],  xmm0
	movlpd [edi + eax*8 + 16], xmm1
	movhpd [edi + eax*8 + 24], xmm1
	movlpd [edi + eax*8 + 32], xmm2
	movhpd [edi + eax*8 + 40], xmm2
	movlpd [edi + eax*8 + 48], xmm3
	movhpd [edi + eax*8 + 56], xmm3
	movlpd [edi + eax*8 + 64], xmm4
	movhpd [edi + eax*8 + 72], xmm4
	movlpd [edi + eax*8 + 80], xmm5
	movhpd [edi + eax*8 + 88], xmm5
	
.nb134_updateouterdata:
	mov   ecx, [esp + nb134_ii3]
	mov   edi, [ebp + nb134_faction]
	mov   esi, [ebp + nb134_fshift]
	mov   edx, [esp + nb134_is3]

	;# accumulate  Oi forces in xmm0, xmm1, xmm2 
	movapd xmm0, [esp + nb134_fixO]
	movapd xmm1, [esp + nb134_fiyO]
	movapd xmm2, [esp + nb134_fizO]

	movhlps xmm3, xmm0
	movhlps xmm4, xmm1
	movhlps xmm5, xmm2
	addsd  xmm0, xmm3
	addsd  xmm1, xmm4
	addsd  xmm2, xmm5 ;# sum is in low xmm0-xmm2 

	movapd xmm3, xmm0	
	movapd xmm4, xmm1	
	movapd xmm5, xmm2