nb_kernel212_x86_64_sse2.intel_syntax.s

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    movsd [rsp + nb212_fixO], xmm7
    movsd [rsp + nb212_fiyO], xmm8
    movsd [rsp + nb212_fizO], xmm9
    movsd [rsp + nb212_fixH1], xmm10
    movsd [rsp + nb212_fiyH1], xmm11
    movsd [rsp + nb212_fizH1], xmm12
    movsd [rsp + nb212_fixH2], xmm13
    movsd [rsp + nb212_fiyH2], xmm14
    movsd [rsp + nb212_fizH2], xmm15
   
    ;# store back j O forces from xmm0-xmm2
	movsd [rdi + rax*8],      xmm0
	movsd [rdi + rax*8 + 8],  xmm1
	movsd [rdi + rax*8 + 16], xmm2

	;# move j H1 coordinates to local temp variables 
    movsd xmm0, [rsi + rax*8 + 24] 
    movsd xmm1, [rsi + rax*8 + 32] 
    movsd xmm2, [rsi + rax*8 + 40] 

    ;# xmm0 = H1x
    ;# xmm1 = H1y
    ;# xmm2 = H1z
        
    movsd xmm3, xmm0
    movsd xmm4, xmm1
    movsd xmm5, xmm2
    movsd xmm6, xmm0
    movsd xmm7, xmm1
    movsd xmm8, xmm2
    
    subsd xmm0, [rsp + nb212_ixO]
    subsd xmm1, [rsp + nb212_iyO]
    subsd xmm2, [rsp + nb212_izO]
    subsd xmm3, [rsp + nb212_ixH1]
    subsd xmm4, [rsp + nb212_iyH1]
    subsd xmm5, [rsp + nb212_izH1]
    subsd xmm6, [rsp + nb212_ixH2]
    subsd xmm7, [rsp + nb212_iyH2]
    subsd xmm8, [rsp + nb212_izH2]
    
	movsd [rsp + nb212_dxOH1], xmm0
	movsd [rsp + nb212_dyOH1], xmm1
	movsd [rsp + nb212_dzOH1], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movsd [rsp + nb212_dxH1H1], xmm3
	movsd [rsp + nb212_dyH1H1], xmm4
	movsd [rsp + nb212_dzH1H1], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	movsd [rsp + nb212_dxH2H1], xmm6
	movsd [rsp + nb212_dyH2H1], xmm7
	movsd [rsp + nb212_dzH2H1], xmm8
	mulsd  xmm6, xmm6
	mulsd  xmm7, xmm7
	mulsd  xmm8, xmm8
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
    addsd  xmm6, xmm7
    addsd  xmm6, xmm8

	;# start doing invsqrt for jH1 atoms
    cvtsd2ss xmm1, xmm0
    cvtsd2ss xmm4, xmm3
    cvtsd2ss xmm7, xmm6
	rsqrtss xmm1, xmm1
	rsqrtss xmm4, xmm4
    rsqrtss xmm7, xmm7
    cvtss2sd xmm1, xmm1
    cvtss2sd xmm4, xmm4
    cvtss2sd xmm7, xmm7
	
	movsd  xmm2, xmm1
	movsd  xmm5, xmm4
    movsd  xmm8, xmm7
    
	mulsd   xmm1, xmm1 ;# lu*lu
	mulsd   xmm4, xmm4 ;# lu*lu
    mulsd   xmm7, xmm7 ;# lu*lu
		
	movsd  xmm9, [rsp + nb212_three]
	movsd  xmm10, xmm9
    movsd  xmm11, xmm9

	mulsd   xmm1, xmm0 ;# rsq*lu*lu
	mulsd   xmm4, xmm3 ;# rsq*lu*lu 
    mulsd   xmm7, xmm6 ;# rsq*lu*lu
	
	subsd   xmm9, xmm1
	subsd   xmm10, xmm4
    subsd   xmm11, xmm7 ;# 3-rsq*lu*lu

	mulsd   xmm9, xmm2
	mulsd   xmm10, xmm5
    mulsd   xmm11, xmm8 ;# lu*(3-rsq*lu*lu)

	movsd  xmm15, [rsp + nb212_half]
	mulsd   xmm9, xmm15  ;# first iteration for rinvOH1 
	mulsd   xmm10, xmm15 ;# first iteration for rinvH1H1
    mulsd   xmm11, xmm15 ;# first iteration for rinvH2OH1

    ;# second iteration step    
	movsd  xmm2, xmm9
	movsd  xmm5, xmm10
    movsd  xmm8, xmm11
    
	mulsd   xmm2, xmm2 ;# lu*lu
	mulsd   xmm5, xmm5 ;# lu*lu
    mulsd   xmm8, xmm8 ;# lu*lu
		
	movsd  xmm1, [rsp + nb212_three]
	movsd  xmm4, xmm1
    movsd  xmm7, xmm1

	mulsd   xmm2, xmm0 ;# rsq*lu*lu
	mulsd   xmm5, xmm3 ;# rsq*lu*lu 
    mulsd   xmm8, xmm6 ;# rsq*lu*lu
	
	subsd   xmm1, xmm2
	subsd   xmm4, xmm5
    subsd   xmm7, xmm8 ;# 3-rsq*lu*lu

	mulsd   xmm9, xmm1
	mulsd   xmm10, xmm4
    mulsd   xmm11, xmm7 ;# lu*(3-rsq*lu*lu)

	movsd  xmm15, [rsp + nb212_half]
	mulsd   xmm9, xmm15  ;#  rinvOH1
	mulsd   xmm10, xmm15 ;#   rinvH1H1
    mulsd   xmm11, xmm15 ;#   rinvH2H1
	
	;# H1 interactions 
    ;# rsq in xmm0,xmm3,xmm6  
    ;# rinv in xmm9, xmm10, xmm11

    movsd xmm1, xmm9 ;# copy of rinv
    movsd xmm4, xmm10
    movsd xmm7, xmm11
    movsd xmm2, [rsp + nb212_krf]    
    mulsd  xmm9, xmm9   ;# rinvsq
    mulsd  xmm10, xmm10
    mulsd  xmm11, xmm11
    mulsd  xmm0, xmm2  ;# k*rsq
    mulsd  xmm3, xmm2
    mulsd  xmm6, xmm2
    movsd xmm2, xmm0 ;# copy of k*rsq
    movsd xmm5, xmm3
    movsd xmm8, xmm6
    addsd  xmm2, xmm1  ;# rinv+krsq
    addsd  xmm5, xmm4
    addsd  xmm8, xmm7
    movsd xmm14, [rsp + nb212_crf]
    subsd  xmm2, xmm14   ;# rinv+krsq-crf
    subsd  xmm5, xmm14
    subsd  xmm8, xmm14
    movsd xmm12, [rsp + nb212_qqOH]
    movsd xmm13, [rsp + nb212_qqHH]    
    mulsd  xmm2, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    mulsd  xmm5, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    mulsd  xmm8, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    addsd  xmm0, xmm0 ;# 2*krsq
    addsd  xmm3, xmm3 
    addsd  xmm6, xmm6 
    subsd  xmm1, xmm0 ;# rinv-2*krsq
    subsd  xmm4, xmm3
    subsd  xmm7, xmm6
    mulsd  xmm1, xmm12   ;# (rinv-2*krsq)*qq
    mulsd  xmm4, xmm13
    mulsd  xmm7, xmm13
    addsd  xmm2, [rsp + nb212_vctot]
    addsd  xmm5, xmm8
    addsd  xmm2, xmm5
    movsd  [rsp + nb212_vctot], xmm2
    
    mulsd  xmm9, xmm1   ;# fscal
    mulsd  xmm10, xmm4
    mulsd  xmm11, xmm7

    ;# move j H1 forces to xmm0-xmm2
	movsd xmm0, [rdi + rax*8 + 24]
	movsd xmm1, [rdi + rax*8 + 32]
	movsd xmm2, [rdi + rax*8 + 40]

    movsd xmm7, xmm9
    movsd xmm8, xmm9
    movsd xmm13, xmm11
    movsd xmm14, xmm11
    movsd xmm15, xmm11
    movsd xmm11, xmm10
    movsd xmm12, xmm10

	mulsd xmm7, [rsp + nb212_dxOH1]
	mulsd xmm8, [rsp + nb212_dyOH1]
	mulsd xmm9, [rsp + nb212_dzOH1]
	mulsd xmm10, [rsp + nb212_dxH1H1]
	mulsd xmm11, [rsp + nb212_dyH1H1]
	mulsd xmm12, [rsp + nb212_dzH1H1]
	mulsd xmm13, [rsp + nb212_dxH2H1]
	mulsd xmm14, [rsp + nb212_dyH2H1]
	mulsd xmm15, [rsp + nb212_dzH2H1]

    addsd xmm0, xmm7
    addsd xmm1, xmm8
    addsd xmm2, xmm9
    addsd xmm7, [rsp + nb212_fixO]
    addsd xmm8, [rsp + nb212_fiyO]
    addsd xmm9, [rsp + nb212_fizO]

    addsd xmm0, xmm10
    addsd xmm1, xmm11
    addsd xmm2, xmm12
    addsd xmm10, [rsp + nb212_fixH1]
    addsd xmm11, [rsp + nb212_fiyH1]
    addsd xmm12, [rsp + nb212_fizH1]

    addsd xmm0, xmm13
    addsd xmm1, xmm14
    addsd xmm2, xmm15
    addsd xmm13, [rsp + nb212_fixH2]
    addsd xmm14, [rsp + nb212_fiyH2]
    addsd xmm15, [rsp + nb212_fizH2]

    movsd [rsp + nb212_fixO], xmm7
    movsd [rsp + nb212_fiyO], xmm8
    movsd [rsp + nb212_fizO], xmm9
    movsd [rsp + nb212_fixH1], xmm10
    movsd [rsp + nb212_fiyH1], xmm11
    movsd [rsp + nb212_fizH1], xmm12
    movsd [rsp + nb212_fixH2], xmm13
    movsd [rsp + nb212_fiyH2], xmm14
    movsd [rsp + nb212_fizH2], xmm15
   
    ;# store back j H1 forces from xmm0-xmm2
	movsd [rdi + rax*8 + 24], xmm0
	movsd [rdi + rax*8 + 32], xmm1
	movsd [rdi + rax*8 + 40], xmm2
       
	;# move j H2 coordinates to local temp variables 
    movsd xmm0, [rsi + rax*8 + 48] 
    movsd xmm1, [rsi + rax*8 + 56] 
    movsd xmm2, [rsi + rax*8 + 64] 

    ;# xmm0 = H2x
    ;# xmm1 = H2y
    ;# xmm2 = H2z
        
    movsd xmm3, xmm0
    movsd xmm4, xmm1
    movsd xmm5, xmm2
    movsd xmm6, xmm0
    movsd xmm7, xmm1
    movsd xmm8, xmm2
    
    subsd xmm0, [rsp + nb212_ixO]
    subsd xmm1, [rsp + nb212_iyO]
    subsd xmm2, [rsp + nb212_izO]
    subsd xmm3, [rsp + nb212_ixH1]
    subsd xmm4, [rsp + nb212_iyH1]
    subsd xmm5, [rsp + nb212_izH1]
    subsd xmm6, [rsp + nb212_ixH2]
    subsd xmm7, [rsp + nb212_iyH2]
    subsd xmm8, [rsp + nb212_izH2]
    
	movsd [rsp + nb212_dxOH2], xmm0
	movsd [rsp + nb212_dyOH2], xmm1
	movsd [rsp + nb212_dzOH2], xmm2
	mulsd  xmm0, xmm0
	mulsd  xmm1, xmm1
	mulsd  xmm2, xmm2
	movsd [rsp + nb212_dxH1H2], xmm3
	movsd [rsp + nb212_dyH1H2], xmm4
	movsd [rsp + nb212_dzH1H2], xmm5
	mulsd  xmm3, xmm3
	mulsd  xmm4, xmm4
	mulsd  xmm5, xmm5
	movsd [rsp + nb212_dxH2H2], xmm6
	movsd [rsp + nb212_dyH2H2], xmm7
	movsd [rsp + nb212_dzH2H2], xmm8
	mulsd  xmm6, xmm6
	mulsd  xmm7, xmm7
	mulsd  xmm8, xmm8
	addsd  xmm0, xmm1
	addsd  xmm0, xmm2
	addsd  xmm3, xmm4
	addsd  xmm3, xmm5
    addsd  xmm6, xmm7
    addsd  xmm6, xmm8

	;# start doing invsqrt for jH2 atoms
    cvtsd2ss xmm1, xmm0
    cvtsd2ss xmm4, xmm3
    cvtsd2ss xmm7, xmm6
	rsqrtss xmm1, xmm1
	rsqrtss xmm4, xmm4
    rsqrtss xmm7, xmm7
    cvtss2sd xmm1, xmm1
    cvtss2sd xmm4, xmm4
    cvtss2sd xmm7, xmm7
	
	movsd  xmm2, xmm1
	movsd  xmm5, xmm4
    movsd  xmm8, xmm7
    
	mulsd   xmm1, xmm1 ;# lu*lu
	mulsd   xmm4, xmm4 ;# lu*lu
    mulsd   xmm7, xmm7 ;# lu*lu
		
	movsd  xmm9, [rsp + nb212_three]
	movsd  xmm10, xmm9
    movsd  xmm11, xmm9

	mulsd   xmm1, xmm0 ;# rsq*lu*lu
	mulsd   xmm4, xmm3 ;# rsq*lu*lu 
    mulsd   xmm7, xmm6 ;# rsq*lu*lu
	
	subsd   xmm9, xmm1
	subsd   xmm10, xmm4
    subsd   xmm11, xmm7 ;# 3-rsq*lu*lu

	mulsd   xmm9, xmm2
	mulsd   xmm10, xmm5
    mulsd   xmm11, xmm8 ;# lu*(3-rsq*lu*lu)

	movsd  xmm15, [rsp + nb212_half]
	mulsd   xmm9, xmm15  ;# first iteration for rinvOH2 
	mulsd   xmm10, xmm15 ;# first iteration for rinvH1H2
    mulsd   xmm11, xmm15 ;# first iteration for rinvH2H2

    ;# second iteration step    
	movsd  xmm2, xmm9
	movsd  xmm5, xmm10
    movsd  xmm8, xmm11
    
	mulsd   xmm2, xmm2 ;# lu*lu
	mulsd   xmm5, xmm5 ;# lu*lu
    mulsd   xmm8, xmm8 ;# lu*lu
		
	movsd  xmm1, [rsp + nb212_three]
	movsd  xmm4, xmm1
    movsd  xmm7, xmm1

	mulsd   xmm2, xmm0 ;# rsq*lu*lu
	mulsd   xmm5, xmm3 ;# rsq*lu*lu 
    mulsd   xmm8, xmm6 ;# rsq*lu*lu
	
	subsd   xmm1, xmm2
	subsd   xmm4, xmm5
    subsd   xmm7, xmm8 ;# 3-rsq*lu*lu

	mulsd   xmm9, xmm1
	mulsd   xmm10, xmm4
    mulsd   xmm11, xmm7 ;# lu*(3-rsq*lu*lu)

	movsd  xmm15, [rsp + nb212_half]
	mulsd   xmm9, xmm15  ;#  rinvOH2
	mulsd   xmm10, xmm15 ;#   rinvH1H2
    mulsd   xmm11, xmm15 ;#   rinvH2H2
	
	;# H2 interactions 
    ;# rsq in xmm0,xmm3,xmm6  
    ;# rinv in xmm9, xmm10, xmm11

    movsd xmm1, xmm9 ;# copy of rinv
    movsd xmm4, xmm10
    movsd xmm7, xmm11
    movsd xmm2, [rsp + nb212_krf]    
    mulsd  xmm9, xmm9   ;# rinvsq
    mulsd  xmm10, xmm10
    mulsd  xmm11, xmm11
    mulsd  xmm0, xmm2  ;# k*rsq
    mulsd  xmm3, xmm2
    mulsd  xmm6, xmm2
    movsd xmm2, xmm0 ;# copy of k*rsq
    movsd xmm5, xmm3
    movsd xmm8, xmm6
    addsd  xmm2, xmm1  ;# rinv+krsq
    addsd  xmm5, xmm4
    addsd  xmm8, xmm7
    movsd xmm14, [rsp + nb212_crf]
    subsd  xmm2, xmm14   ;# rinv+krsq-crf
    subsd  xmm5, xmm14
    subsd  xmm8, xmm14
    movsd xmm12, [rsp + nb212_qqOH]
    movsd xmm13, [rsp + nb212_qqHH]    
    mulsd  xmm2, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    mulsd  xmm5, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    mulsd  xmm8, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf)
    addsd  xmm0, xmm0 ;# 2*krsq
    addsd  xmm3, xmm3 
    addsd  xmm6, xmm6 
    subsd  xmm1, xmm0 ;# rinv-2*krsq
    subsd  xmm4, xmm3
    subsd  xmm7, xmm6
    mulsd  xmm1, xmm12   ;# (rinv-2*krsq)*qq
    mulsd  xmm4, xmm13
    mulsd  xmm7, xmm13
    addsd  xmm2, [rsp + nb212_vctot]
    addsd  xmm5, xmm8
    addsd  xmm2, xmm5
    movsd  [rsp + nb212_vctot], xmm2
    
    mulsd  xmm9, xmm1   ;# fscal
    mulsd  xmm10, xmm4
    mulsd  xmm11, xmm7

    ;# move j H2 forces to xmm0-xmm2
	movsd xmm0, [rdi + rax*8 + 48]
	movsd xmm1, [rdi + rax*8 + 56]
	movsd xmm2, [rdi + rax*8 + 64]

    movsd xmm7, xmm9
    movsd xmm8, xmm9
    movsd xmm13, xmm11
    movsd xmm14, xmm11
    movsd xmm15, xmm11
    movsd xmm11, xmm10
    movsd xmm12, xmm10

	mulsd xmm7, [rsp + nb212_dxOH2]
	mulsd xmm8, [rsp + nb212_dyOH2]
	mulsd xmm9, [rsp + nb212_dzOH2]
	mulsd xmm10, [rsp + nb212_dxH1H2]
	mulsd xmm11, [rsp + nb212_dyH1H2]
	mulsd xmm12, [rsp + nb212_dzH1H2]
	mulsd xmm13, [rsp + nb212_dxH2H2]
	mulsd xmm14, [rsp + nb212_dyH2H2]
	mulsd xmm15, [rsp + nb212_dzH2H2]

    addsd xmm0, xmm7
    addsd xmm1, xmm8
    addsd xmm2, xmm9
    addsd xmm7, [rsp + nb212_fixO]
    addsd xmm8, [rsp + nb212_fiyO]
    addsd xmm9, [rsp + nb212_fizO]

    addsd xmm0, xmm10
    addsd xmm1, xmm11
    addsd xmm2, xmm12
    addsd xmm10, [rsp + nb212_fixH1]
    addsd xmm11, [rsp + nb212_fiyH1]
    addsd xmm12, [rsp + nb212_fizH1]

    addsd xmm0, xmm13
    addsd xmm1, xmm14
    addsd xmm2, xmm15
    addsd xmm13, [rsp + nb212_fixH2]
    addsd xmm14, [rsp + nb212_fiyH2]
    addsd xmm15, [rsp + nb212_fizH2]

    movsd [rsp + nb212_fixO], xmm7
    movsd [rsp + nb212_fiyO], xmm8
    movsd [rsp + nb212_fizO], xmm9
    movsd [rsp + nb212_fixH1], xmm10
    movsd [rsp + nb212_fiyH1], xmm11
    movsd [rsp + nb212_fizH1], xmm12
    movsd [rsp + nb212_fixH2], xmm13
    movsd [rsp + nb212_fiyH2], xmm14