nb_kernel332_ia32_3dnow.intel_syntax.s

最著名最快的分子模拟软件

	
	pfmul mm0,mm1		;# mm0=r 
	pfmul mm0, [esp + nb332_tsc]
	pf2iw mm4, mm0
	movq [esp + nb332_n1], mm4
	pi2fd mm4,mm4
	pfsub mm0, mm4               ;# now mm0 is eps and mm4 n0 
	movq  mm2, mm0
	pfmul mm2, mm2		;# mm0 is eps, mm2 eps2 
	
	;# coulomb table 
	mov edx, [ebp + nb332_VFtab]
	mov ecx, [esp + nb332_n1]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	;# load all values we need 
	movd mm4, [edx + ecx*4]
	movd mm5, [edx + ecx*4 + 4]
	movd mm6, [edx + ecx*4 + 8]
	movd mm7, [edx + ecx*4 + 12]
	mov ecx, [esp + nb332_n1+4]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	punpckldq mm4, [edx + ecx*4]
	punpckldq mm5, [edx + ecx*4 + 4]
	punpckldq mm6, [edx + ecx*4 + 8]
	punpckldq mm7, [edx + ecx*4 + 12]
	
	pfmul mm6, mm0  ;# mm6 = Geps 		
	pfmul mm7, mm2	;# mm7 = Heps2 
	
	pfadd mm5, mm6
	pfadd mm5, mm7	;# mm5 = Fp 

	pfmul mm7, [esp + nb332_two]	;# two*Heps2 
	pfadd mm7, mm6
	pfadd mm7, mm5	;# mm7=FF 

	pfmul mm5, mm0  ;# mm5=eps*Fp 
	pfadd mm5, mm4	;#  mm5= VV 

	pfmul mm5, [esp + nb332_qqOH]	;# vcoul=qq*VV 
	pfmul mm7, [esp + nb332_qqOH]	;# fijC=qq*FF 
	;# update vctot 
	pfadd mm5, [esp + nb332_vctot]
	movq [esp + nb332_vctot], mm5
	
	;# change sign of fijC and multiply by rinv 
    pxor mm4,mm4
	pfsub mm4, mm7	
	pfmul mm4, [esp + nb332_tsc]
 	pfmul mm4, mm1    ;# mm4 is total fscal (for the hydrogens) now 	
	
	;# spread oxygen fscalar to both positions 
	punpckldq mm3,mm3
	;# calc vectorial force for O 
	movq mm0,  [esp + nb332_dxO]
	movd mm1,  [esp + nb332_dzO]
	pfmul mm0, mm3
	pfmul mm1, mm3

	;# calc vectorial force for H's 
	movq mm5, [esp + nb332_dxH]
	movq mm6, [esp + nb332_dyH]
	movq mm7, [esp + nb332_dzH]
	pfmul mm5, mm4
	pfmul mm6, mm4
	pfmul mm7, mm4
	
	;# update iO particle force 
	movq mm2,  [esp + nb332_fixO]
	movd mm3,  [esp + nb332_fizO]
	pfadd mm2, mm0
	pfadd mm3, mm1
	movq [esp + nb332_fixO], mm2
	movd [esp + nb332_fizO], mm3

	;# update iH forces 
	movq mm2, [esp + nb332_fixH]
	movq mm3, [esp + nb332_fiyH]
	movq mm4, [esp + nb332_fizH]
	pfadd mm2, mm5
	pfadd mm3, mm6
	pfadd mm4, mm7
	movq [esp + nb332_fixH], mm2
	movq [esp + nb332_fiyH], mm3
	movq [esp + nb332_fizH], mm4
	
	;# pack j forces from H in the same form as the oxygen force. 
	pfacc mm5, mm6		;# mm5(l)=fjx(H1+ h2) mm5(h)=fjy(H1+ h2) 
	pfacc mm7, mm7		;# mm7(l)=fjz(H1+ h2) 
	
	pfadd mm0, mm5		;# add up total force on j particle.  
	pfadd mm1, mm7

	;# update j particle force 
	movq mm2,  [edi + eax*4]
	movd mm3,  [edi + eax*4 + 8]
	pfsub mm2, mm0
	pfsub mm3, mm1
	movq [edi + eax*4], mm2
	movd [edi + eax*4 +8], mm3

	;# interactions with j H1 

	movq  mm0, [esi + eax*4 + 12]
	movd  mm1, [esi + eax*4 + 20]
	;# copy & expand to mm2-mm4 for the H interactions 
	movq  mm2, mm0
	movq  mm3, mm0
	movq  mm4, mm1
	punpckldq mm2,mm2
	punpckhdq mm3,mm3
	punpckldq mm4,mm4
	
	pfsubr mm0, [esp + nb332_ixO]
	pfsubr mm1, [esp + nb332_izO]
		
	movq  [esp + nb332_dxO], mm0
	pfmul mm0,mm0
	movd  [esp + nb332_dzO], mm1	
	pfmul mm1,mm1
	pfacc mm0, mm1
	pfadd mm0, mm1		;# mm0=rsqO 
	
	punpckldq mm2, mm2
	punpckldq mm3, mm3
	punpckldq mm4, mm4  ;# mm2-mm4 is jx-jz 
	pfsubr mm2, [esp + nb332_ixH]
	pfsubr mm3, [esp + nb332_iyH]
	pfsubr mm4, [esp + nb332_izH] ;# mm2-mm4 is dxH-dzH 
	
	movq [esp + nb332_dxH], mm2
	movq [esp + nb332_dyH], mm3
	movq [esp + nb332_dzH], mm4
	pfmul mm2,mm2
	pfmul mm3,mm3
	pfmul mm4,mm4

	pfadd mm3,mm2
	pfadd mm3,mm4		;# mm3=rsqH 
	movq [esp + nb332_tmprsqH], mm3

    pfrsqrt mm1,mm0

    movq mm2,mm1
    pfmul mm1,mm1
    pfrsqit1 mm1,mm0				
    pfrcpit2 mm1,mm2	;# mm1=invsqrt 
	pfmul mm0, mm1		;# mm0=rsq  
	
	pfmul mm0, [esp + nb332_tsc]
	pf2iw mm4, mm0
	movd [esp + nb332_n1], mm4
	pi2fd mm4,mm4
	pfsub mm0, mm4               ;# now mm0 is eps and mm4 n0 
	movq  mm2, mm0
	pfmul mm2, mm2		;# mm0 is eps, mm2 eps2 

	;# coulomb table 
	mov edx, [ebp + nb332_VFtab]
	mov ecx, [esp + nb332_n1]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2

	;# load all values we need 
	movd mm4, [edx + ecx*4]
	movd mm5, [edx + ecx*4 + 4]
	movd mm6, [edx + ecx*4 + 8]
	movd mm7, [edx + ecx*4 + 12]
	
	pfmul mm6, mm0  ;# mm6 = Geps 		
	pfmul mm7, mm2	;# mm7 = Heps2 
	
	pfadd mm5, mm6
	pfadd mm5, mm7	;# mm5 = Fp 

	pfmul mm7, [esp + nb332_two]	;# two*Heps2 
	pfadd mm7, mm6
	pfadd mm7, mm5	;# mm7=FF 

	pfmul mm5, mm0  ;# mm5=eps*Fp 
	pfadd mm5, mm4	;#  mm5= VV 

	pfmul mm5, [esp + nb332_qqOH]	;# vcoul=qq*VV 
	pfmul mm7, [esp + nb332_qqOH]	;# fijC=qq*FF 

	;# update vctot directly, force is moved to mm3. 
	pfadd mm5, [esp + nb332_vctot]
	movq [esp + nb332_vctot], mm5
	pxor mm3, mm3
	pfsub mm3, mm7
 	pfmul mm3, [esp + nb332_tsc]
	pfmul mm3, mm1    ;# mm3 is total fscal (for the oxygen) now 

	movq mm0, [esp + nb332_tmprsqH]

	pfrsqrt mm1, mm0
	pswapd mm0,mm0
	pfrsqrt mm2, mm0
	pswapd mm0,mm0
	punpckldq mm1,mm2	;# seeds are in mm1 now, and rsq in mm0. 

	movq mm2, mm1
	pfmul mm1,mm1
    pfrsqit1 mm1,mm0				
    pfrcpit2 mm1,mm2	;# mm1=invsqrt 
	
	pfmul mm0,mm1		;# mm0=r 
	pfmul mm0, [esp + nb332_tsc]
	pf2iw mm4, mm0
	movq [esp + nb332_n1], mm4
	pi2fd mm4,mm4
	pfsub mm0, mm4               ;# now mm0 is eps and mm4 n0 
	movq  mm2, mm0
	pfmul mm2, mm2		;# mm0 is eps, mm2 eps2 
	
	;# coulomb table 
	mov edx, [ebp + nb332_VFtab]
	mov ecx, [esp + nb332_n1]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	;# load all values we need 
	movd mm4, [edx + ecx*4]
	movd mm5, [edx + ecx*4 + 4]
	movd mm6, [edx + ecx*4 + 8]
	movd mm7, [edx + ecx*4 + 12]
	mov ecx, [esp + nb332_n1+4]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	punpckldq mm4, [edx + ecx*4]
	punpckldq mm5, [edx + ecx*4 + 4]
	punpckldq mm6, [edx + ecx*4 + 8]
	punpckldq mm7, [edx + ecx*4 + 12]

	
	pfmul mm6, mm0  ;# mm6 = Geps 		
	pfmul mm7, mm2	;# mm7 = Heps2 
	
	pfadd mm5, mm6
	pfadd mm5, mm7	;# mm5 = Fp 

	pfmul mm7, [esp + nb332_two]	;# two*Heps2 
	pfadd mm7, mm6
	pfadd mm7, mm5	;# mm7=FF 

	pfmul mm5, mm0  ;# mm5=eps*Fp 
	pfadd mm5, mm4	;#  mm5= VV 

	pfmul mm5, [esp + nb332_qqHH]	;# vcoul=qq*VV 
	pfmul mm7, [esp + nb332_qqHH]	;# fijC=qq*FF 
	;# update vctot 
	pfadd mm5, [esp + nb332_vctot]
	movq [esp + nb332_vctot], mm5
	
	;# change sign of fijC and multiply by rinv 
    pxor mm4,mm4
	pfsub mm4, mm7	
	pfmul mm4, [esp + nb332_tsc]
 	pfmul mm4, mm1    ;# mm4 is total fscal (for the hydrogens) now 		

	;# spread oxygen fscalar to both positions 
	punpckldq mm3,mm3
	;# calc vectorial force for O 
	movq mm0,  [esp + nb332_dxO]
	movd mm1,  [esp + nb332_dzO]
	pfmul mm0, mm3
	pfmul mm1, mm3

	;# calc vectorial force for H's 
	movq mm5, [esp + nb332_dxH]
	movq mm6, [esp + nb332_dyH]
	movq mm7, [esp + nb332_dzH]
	pfmul mm5, mm4
	pfmul mm6, mm4
	pfmul mm7, mm4
	
	;# update iO particle force 
	movq mm2,  [esp + nb332_fixO]
	movd mm3,  [esp + nb332_fizO]
	pfadd mm2, mm0
	pfadd mm3, mm1
	movq [esp + nb332_fixO], mm2
	movd [esp + nb332_fizO], mm3

	;# update iH forces 
	movq mm2, [esp + nb332_fixH]
	movq mm3, [esp + nb332_fiyH]
	movq mm4, [esp + nb332_fizH]
	pfadd mm2, mm5
	pfadd mm3, mm6
	pfadd mm4, mm7
	movq [esp + nb332_fixH], mm2
	movq [esp + nb332_fiyH], mm3
	movq [esp + nb332_fizH], mm4
	
	;# pack j forces from H in the same form as the oxygen force. 
	pfacc mm5, mm6		;# mm5(l)=fjx(H1+ h2) mm5(h)=fjy(H1+ h2) 
	pfacc mm7, mm7		;# mm7(l)=fjz(H1+ h2) 
	
	pfadd mm0, mm5		;# add up total force on j particle.  
	pfadd mm1, mm7

	;# update j particle force 
	movq mm2,  [edi + eax*4 + 12]
	movd mm3,  [edi + eax*4 + 20]
	pfsub mm2, mm0
	pfsub mm3, mm1
	movq [edi + eax*4 + 12], mm2
	movd [edi + eax*4 + 20], mm3

	;# interactions with j H2 
	movq  mm0, [esi + eax*4 + 24]
	movd  mm1, [esi + eax*4 + 32]
	;# copy & expand to mm2-mm4 for the H interactions 
	movq  mm2, mm0
	movq  mm3, mm0
	movq  mm4, mm1
	punpckldq mm2,mm2
	punpckhdq mm3,mm3
	punpckldq mm4,mm4

	pfsubr mm0, [esp + nb332_ixO]
	pfsubr mm1, [esp + nb332_izO]
		
	movq  [esp + nb332_dxO], mm0
	pfmul mm0,mm0
	movd  [esp + nb332_dzO], mm1	
	pfmul mm1,mm1
	pfacc mm0, mm1
	pfadd mm0, mm1		;# mm0=rsqO 
	
	punpckldq mm2, mm2
	punpckldq mm3, mm3
	punpckldq mm4, mm4  ;# mm2-mm4 is jx-jz 
	pfsubr mm2, [esp + nb332_ixH]
	pfsubr mm3, [esp + nb332_iyH]
	pfsubr mm4, [esp + nb332_izH] ;# mm2-mm4 is dxH-dzH 
	
	movq [esp + nb332_dxH], mm2
	movq [esp + nb332_dyH], mm3
	movq [esp + nb332_dzH], mm4
	pfmul mm2,mm2
	pfmul mm3,mm3
	pfmul mm4,mm4

	pfadd mm3,mm2
	pfadd mm3,mm4		;# mm3=rsqH 
	movq [esp + nb332_tmprsqH], mm3

    pfrsqrt mm1,mm0

    movq mm2,mm1
    pfmul mm1,mm1
    pfrsqit1 mm1,mm0				
    pfrcpit2 mm1,mm2	;# mm1=invsqrt 
	pfmul mm0, mm1

	pfmul mm0, [esp + nb332_tsc]
	pf2iw mm4, mm0
	movd [esp + nb332_n1], mm4
	pi2fd mm4,mm4
	pfsub mm0, mm4               ;# now mm0 is eps and mm4 n0 
	movq  mm2, mm0
	pfmul mm2, mm2		;# mm0 is eps, mm2 eps2 

	;# coulomb table 
	mov edx, [ebp + nb332_VFtab]
	mov ecx, [esp + nb332_n1]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2

	;# load all values we need 
	movd mm4, [edx + ecx*4]
	movd mm5, [edx + ecx*4 + 4]
	movd mm6, [edx + ecx*4 + 8]
	movd mm7, [edx + ecx*4 + 12]
	
	pfmul mm6, mm0  ;# mm6 = Geps 		
	pfmul mm7, mm2	;# mm7 = Heps2 
	
	pfadd mm5, mm6
	pfadd mm5, mm7	;# mm5 = Fp 

	pfmul mm7, [esp + nb332_two]	;# two*Heps2 
	pfadd mm7, mm6
	pfadd mm7, mm5	;# mm7=FF 

	pfmul mm5, mm0  ;# mm5=eps*Fp 
	pfadd mm5, mm4	;#  mm5= VV 

	pfmul mm5, [esp + nb332_qqOH]	;# vcoul=qq*VV 
	pfmul mm7, [esp + nb332_qqOH]	;# fijC=qq*FF 

	;# update vctot directly, use mm3 for fscal sum 
	pfadd mm5, [esp + nb332_vctot]
	movq [esp + nb332_vctot], mm5
	pxor mm3,mm3
	pfsub mm3, mm7
 	pfmul mm3, [esp + nb332_tsc]
 	pfmul mm3, mm1     ;# mm3 is total fscal (for the oxygen) now 	

	movq mm0, [esp + nb332_tmprsqH]

	pfrsqrt mm1, mm0
	pswapd mm0,mm0
	pfrsqrt mm2, mm0
	pswapd mm0,mm0
	punpckldq mm1,mm2	;# seeds are in mm1 now, and rsq in mm0. 

	movq mm2, mm1
	pfmul mm1,mm1
    pfrsqit1 mm1,mm0				
    pfrcpit2 mm1,mm2	;# mm1=invsqrt 
	
	pfmul mm0,mm1		;# mm0=r 
	pfmul mm0, [esp + nb332_tsc]
	pf2iw mm4, mm0
	movq [esp + nb332_n1], mm4
	pi2fd mm4,mm4
	pfsub mm0, mm4               ;# now mm0 is eps and mm4 n0 
	movq  mm2, mm0
	pfmul mm2, mm2		;# mm0 is eps, mm2 eps2 
	
	;# coulomb table 
	mov edx, [ebp + nb332_VFtab]
	mov ecx, [esp + nb332_n1]
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	;# load all values we need 
	movd mm4, [edx + ecx*4]
	movd mm5, [edx + ecx*4 + 4]
	movd mm6, [edx + ecx*4 + 8]
	movd mm7, [edx + ecx*4 + 12]
	mov ecx, [esp + nb332_n1+4];# mm5 = Fp 
	lea ecx, [ecx + ecx*2]
	shl ecx, 2
	punpckldq mm4, [edx + ecx*4]
	punpckldq mm5, [edx + ecx*4 + 4]
	punpckldq mm6, [edx + ecx*4 + 8]
	punpckldq mm7, [edx + ecx*4 + 12]

	
	pfmul mm6, mm0  ;# mm6 = Geps 		
	pfmul mm7, mm2	;# mm7 = Heps2 
	
	pfadd mm5, mm6
	pfadd mm5, mm7	;# mm5 = Fp 

	pfmul mm7, [esp + nb332_two]	;# two*Heps2 
	pfadd mm7, mm6