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

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

	movapd xmm4, [esp + nb134_c6]
	mulpd  xmm7, xmm4	 ;# fijD 
	mulpd  xmm5, xmm4	 ;# Vvdw6 

	;# put scalar force on stack Update Vvdwtot directly 
	addpd  xmm5, [esp + nb134_Vvdwtot]
	xorpd  xmm3, xmm3
	mulpd  xmm7, [esp + nb134_tsc]
	subpd  xmm3, xmm7
	movapd [esp + nb134_fstmp], xmm3
	movapd [esp + nb134_Vvdwtot], xmm5

	;# repulsion 
	movlpd xmm4, [esi + eax*8 + 32]	;# Y1 	
	movlpd xmm3, [esi + ebx*8 + 32]	;# Y2 
	movhpd xmm4, [esi + eax*8 + 40]	;# Y1 F1 	
	movhpd xmm3, [esi + ebx*8 + 40]	;# Y2 F2 

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

	movlpd xmm6, [esi + eax*8 + 48]	;# G1
	movlpd xmm3, [esi + ebx*8 + 48]	;# G2
	movhpd xmm6, [esi + eax*8 + 56]	;# G1 H1 	
	movhpd xmm3, [esi + ebx*8 + 56]	;# G2 H2 

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

	mulpd  xmm0, xmm3
	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	movd eax, mm0	
	movd ebx, mm1

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb134_dxOO]
	mulpd xmm1, [esp + nb134_dyOO]
	mulpd xmm2, [esp + nb134_dzOO]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixO]
	addpd xmm1, [esp + nb134_fiyO]
	addpd xmm2, [esp + nb134_fizO]
	movapd [esp + nb134_fjxO], xmm3
	movapd [esp + nb134_fjyO], xmm4
	movapd [esp + nb134_fjzO], xmm5
	movapd [esp + nb134_fixO], xmm0
	movapd [esp + nb134_fiyO], xmm1
	movapd [esp + nb134_fizO], xmm2

	;# H1-H1 interaction 
	movapd xmm0, [esp + nb134_rinvH1H1]
	movapd xmm6, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm6, [esp + nb134_qqHH] ;# vcoul
	mulpd xmm0, xmm6
	
	addpd  xmm6, [esp + nb134_vctot] ;# local vctot summation variable 

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb134_dxH1H1]
	mulpd xmm1, [esp + nb134_dyH1H1]
	mulpd xmm2, [esp + nb134_dzH1H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH1]
	addpd xmm1, [esp + nb134_fiyH1]
	addpd xmm2, [esp + nb134_fizH1]
	movapd [esp + nb134_fjxH1], xmm3
	movapd [esp + nb134_fjyH1], xmm4
	movapd [esp + nb134_fjzH1], xmm5
	movapd [esp + nb134_fixH1], xmm0
	movapd [esp + nb134_fiyH1], xmm1
	movapd [esp + nb134_fizH1], xmm2

	;# H1-H2 interaction  
	movapd xmm0, [esp + nb134_rinvH1H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqHH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb134_dxH1H2]
	mulpd xmm1, [esp + nb134_dyH1H2]
	mulpd xmm2, [esp + nb134_dzH1H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH1]
	addpd xmm1, [esp + nb134_fiyH1]
	addpd xmm2, [esp + nb134_fizH1]
	movapd [esp + nb134_fjxH2], xmm3
	movapd [esp + nb134_fjyH2], xmm4
	movapd [esp + nb134_fjzH2], xmm5
	movapd [esp + nb134_fixH1], xmm0
	movapd [esp + nb134_fiyH1], xmm1
	movapd [esp + nb134_fizH1], xmm2

	;# H1-M interaction 
	movapd xmm0, [esp + nb134_rinvH1M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqMH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0
	
	xorpd xmm3, xmm3
	movapd xmm4, xmm3
	movapd xmm5, xmm3
	mulpd xmm0, [esp + nb134_dxH1M]
	mulpd xmm1, [esp + nb134_dyH1M]
	mulpd xmm2, [esp + nb134_dzH1M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH1]
	addpd xmm1, [esp + nb134_fiyH1]
	addpd xmm2, [esp + nb134_fizH1]
	movapd [esp + nb134_fjxM], xmm3
	movapd [esp + nb134_fjyM], xmm4
	movapd [esp + nb134_fjzM], xmm5
	movapd [esp + nb134_fixH1], xmm0
	movapd [esp + nb134_fiyH1], xmm1
	movapd [esp + nb134_fizH1], xmm2

	;# H2-H1 interaction 
	movapd xmm0, [esp + nb134_rinvH2H1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqHH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH1]
	movapd xmm4, [esp + nb134_fjyH1]
	movapd xmm5, [esp + nb134_fjzH1]
	mulpd xmm0, [esp + nb134_dxH2H1]
	mulpd xmm1, [esp + nb134_dyH2H1]
	mulpd xmm2, [esp + nb134_dzH2H1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH2]
	addpd xmm1, [esp + nb134_fiyH2]
	addpd xmm2, [esp + nb134_fizH2]
	movapd [esp + nb134_fjxH1], xmm3
	movapd [esp + nb134_fjyH1], xmm4
	movapd [esp + nb134_fjzH1], xmm5
	movapd [esp + nb134_fixH2], xmm0
	movapd [esp + nb134_fiyH2], xmm1
	movapd [esp + nb134_fizH2], xmm2

	;# H2-H2 interaction 
	movapd xmm0, [esp + nb134_rinvH2H2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqHH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH2]
	movapd xmm4, [esp + nb134_fjyH2]
	movapd xmm5, [esp + nb134_fjzH2]
	mulpd xmm0, [esp + nb134_dxH2H2]
	mulpd xmm1, [esp + nb134_dyH2H2]
	mulpd xmm2, [esp + nb134_dzH2H2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH2]
	addpd xmm1, [esp + nb134_fiyH2]
	addpd xmm2, [esp + nb134_fizH2]
	movapd [esp + nb134_fjxH2], xmm3
	movapd [esp + nb134_fjyH2], xmm4
	movapd [esp + nb134_fjzH2], xmm5
	movapd [esp + nb134_fixH2], xmm0
	movapd [esp + nb134_fiyH2], xmm1
	movapd [esp + nb134_fizH2], xmm2

	;# H2-M interaction 
	movapd xmm0, [esp + nb134_rinvH2M]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqMH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxM]
	movapd xmm4, [esp + nb134_fjyM]
	movapd xmm5, [esp + nb134_fjzM]
	mulpd xmm0, [esp + nb134_dxH2M]
	mulpd xmm1, [esp + nb134_dyH2M]
	mulpd xmm2, [esp + nb134_dzH2M]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixH2]
	addpd xmm1, [esp + nb134_fiyH2]
	addpd xmm2, [esp + nb134_fizH2]
	movapd [esp + nb134_fjxM], xmm3
	movapd [esp + nb134_fjyM], xmm4
	movapd [esp + nb134_fjzM], xmm5
	movapd [esp + nb134_fixH2], xmm0
	movapd [esp + nb134_fiyH2], xmm1
	movapd [esp + nb134_fizH2], xmm2

	;# M-H1 interaction 
	movapd xmm0, [esp + nb134_rinvMH1]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqMH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH1]
	movapd xmm4, [esp + nb134_fjyH1]
	movapd xmm5, [esp + nb134_fjzH1]
	mulpd xmm0, [esp + nb134_dxMH1]
	mulpd xmm1, [esp + nb134_dyMH1]
	mulpd xmm2, [esp + nb134_dzMH1]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixM]
	addpd xmm1, [esp + nb134_fiyM]
	addpd xmm2, [esp + nb134_fizM]
	movapd [esp + nb134_fjxH1], xmm3
	movapd [esp + nb134_fjyH1], xmm4
	movapd [esp + nb134_fjzH1], xmm5
	movapd [esp + nb134_fixM], xmm0
	movapd [esp + nb134_fiyM], xmm1
	movapd [esp + nb134_fizM], xmm2

	;# M-H2 interaction 
	movapd xmm0, [esp + nb134_rinvMH2]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqMH] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7

	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxH2]
	movapd xmm4, [esp + nb134_fjyH2]
	movapd xmm5, [esp + nb134_fjzH2]
	mulpd xmm0, [esp + nb134_dxMH2]
	mulpd xmm1, [esp + nb134_dyMH2]
	mulpd xmm2, [esp + nb134_dzMH2]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixM]
	addpd xmm1, [esp + nb134_fiyM]
	addpd xmm2, [esp + nb134_fizM]
	movapd [esp + nb134_fjxH2], xmm3
	movapd [esp + nb134_fjyH2], xmm4
	movapd [esp + nb134_fjzH2], xmm5
	movapd [esp + nb134_fixM], xmm0
	movapd [esp + nb134_fiyM], xmm1
	movapd [esp + nb134_fizM], xmm2

	;# M-M interaction 
	movapd xmm0, [esp + nb134_rinvMM]
	movapd xmm7, xmm0	;# xmm7=rinv 
	mulpd  xmm0, xmm0	;# xmm0=rinvsq 
	
	mulpd  xmm7, [esp + nb134_qqMM] ;# vcoul
	mulpd xmm0, xmm7
	addpd  xmm6, xmm7
	movapd [esp + nb134_vctot], xmm6
	
	movapd xmm1, xmm0
	movapd xmm2, xmm0

	movapd xmm3, [esp + nb134_fjxM]
	movapd xmm4, [esp + nb134_fjyM] 
	movapd xmm5, [esp + nb134_fjzM]
	mulpd xmm0, [esp + nb134_dxMM]
	mulpd xmm1, [esp + nb134_dyMM]
	mulpd xmm2, [esp + nb134_dzMM]
	subpd xmm3, xmm0
	subpd xmm4, xmm1
	subpd xmm5, xmm2
	addpd xmm0, [esp + nb134_fixM]
	addpd xmm1, [esp + nb134_fiyM]
	addpd xmm2, [esp + nb134_fizM]
	movapd [esp + nb134_fjxM], xmm3
	movapd [esp + nb134_fjyM], xmm4
	movapd [esp + nb134_fjzM], xmm5
	movapd [esp + nb134_fixM], xmm0
	movapd [esp + nb134_fiyM], xmm1
	movapd [esp + nb134_fizM], xmm2

	mov edi, [ebp + nb134_faction]
	
	;# Did all interactions - now update j forces 
	;# Step1 - transpose fjxO, fjyO and fjzO, fjxH1
	movapd xmm0, [esp + nb134_fjxO]
	movapd xmm1, [esp + nb134_fjyO]
	movapd xmm2, [esp + nb134_fjzO]
	movapd xmm3, [esp + nb134_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 + nb134_fjyH1]
	movapd xmm1, [esp + nb134_fjzH1]
	movapd xmm2, [esp + nb134_fjxH2]
	movapd xmm3, [esp + nb134_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 + nb134_fjzH2]
	movapd xmm1, [esp + nb134_fjxM]
	movapd xmm2, [esp + nb134_fjyM]
	movapd xmm3, [esp + nb134_fjzM]
	movapd xmm4, xmm0
	movapd xmm5, xmm2