nb_kernel114_x86_64_sse.s

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        ## load j O coordinates 
    movlps (%rsi,%rax,4),%xmm0 ## jxOa jyOa  -   -
    movlps (%rsi,%rcx,4),%xmm1 ## jxOc jyOc  -   -
    movhps (%rsi,%rbx,4),%xmm0 ## jxOa jyOa jxOb jyOb 
    movhps (%rsi,%rdx,4),%xmm1 ## jxOc jyOc jxOd jyOd 

    movss  8(%rsi,%rax,4),%xmm2    ## jzOa  -  -  -
    movss  8(%rsi,%rcx,4),%xmm3    ## jzOc  -  -  -
    movhps 8(%rsi,%rbx,4),%xmm2    ## jzOa  -  jzOb  -
    movhps 8(%rsi,%rdx,4),%xmm3    ## jzOc  -  jzOd -

    movaps %xmm0,%xmm4
    unpcklps %xmm1,%xmm0 ## jxOa jxOc jyOa jyOc        
    unpckhps %xmm1,%xmm4 ## jxOb jxOd jyOb jyOd
    movaps %xmm0,%xmm1
    unpcklps %xmm4,%xmm0 ## x
    unpckhps %xmm4,%xmm1 ## y

    shufps $136,%xmm3,%xmm2 ## 10001000 => jzOa jzOb jzOc jzOd

    ## xmm0 = Ox
    ## xmm1 = Oy
    ## xmm2 = Oz

    subps nb114_ixO(%rsp),%xmm0
    subps nb114_iyO(%rsp),%xmm1
    subps nb114_izO(%rsp),%xmm2

    movaps %xmm0,%xmm4
    movaps %xmm1,%xmm5
    movaps %xmm2,%xmm6

    ## square it
        mulps  %xmm0,%xmm0
        mulps  %xmm1,%xmm1
        mulps  %xmm2,%xmm2

        addps  %xmm0,%xmm1
        addps  %xmm2,%xmm1
    ## rsq in xmm1

        ## move j O forces to local temp variables 
    movlps (%rdi,%rax,4),%xmm10 ## jxOa jyOa  -   -
    movlps (%rdi,%rcx,4),%xmm11 ## jxOc jyOc  -   -
    movhps (%rdi,%rbx,4),%xmm10 ## jxOa jyOa jxOb jyOb 
    movhps (%rdi,%rdx,4),%xmm11 ## jxOc jyOc jxOd jyOd 

    movss  8(%rdi,%rax,4),%xmm12    ## jzOa  -  -  -
    movss  8(%rdi,%rcx,4),%xmm13    ## jzOc  -  -  -
    movhps 8(%rdi,%rbx,4),%xmm12    ## jzOa  -  jzOb  -
    movhps 8(%rdi,%rdx,4),%xmm13    ## jzOc  -  jzOd -

    shufps $136,%xmm13,%xmm12 ## 10001000 => jzOa jzOb jzOc jzOd

    ## xmm10: jxOa jyOa jxOb jyOb 
    ## xmm11: jxOc jyOc jxOd jyOd
    ## xmm12: jzOa jzOb jzOc jzOd

    ## calc rinvsq=1/rsq
        rcpps %xmm1,%xmm2
        movaps nb114_two(%rsp),%xmm0
        mulps %xmm2,%xmm1
        subps %xmm1,%xmm0
        mulps %xmm2,%xmm0       ## xmm0=rinvsq

        movaps %xmm0,%xmm1  ## rinvsq

        mulps  %xmm0,%xmm0  ## rinv4
        mulps  %xmm1,%xmm0      ## rinv6
        movaps %xmm0,%xmm2
        mulps  %xmm2,%xmm2      ## xmm2=rinv12

        mulps  nb114_c6(%rsp),%xmm0
        mulps  nb114_c12(%rsp),%xmm2
        movaps %xmm2,%xmm8
    subps  %xmm0,%xmm2  ## Vvdw=Vvdw12-Vvdw6 
        mulps  nb114_six(%rsp),%xmm0
        mulps  nb114_twelve(%rsp),%xmm8
        subps  %xmm0,%xmm8
        mulps  %xmm1,%xmm8      ## xmm8=total fscal 

    ## add potential to Vvdwtot
        addps  nb114_Vvdwtot(%rsp),%xmm2
    movaps %xmm2,nb114_Vvdwtot(%rsp)

    ## calculate scalar force by multiplying dx/dy/dz with fscal
        mulps  %xmm8,%xmm4
        mulps  %xmm8,%xmm5
        mulps  %xmm8,%xmm6

    ## increment i force
    movaps nb114_fixO(%rsp),%xmm0
    movaps nb114_fiyO(%rsp),%xmm1
    movaps nb114_fizO(%rsp),%xmm2
    addps  %xmm4,%xmm0
    addps  %xmm5,%xmm1
    addps  %xmm6,%xmm2
    movaps %xmm0,nb114_fixO(%rsp)
    movaps %xmm1,nb114_fiyO(%rsp)
    movaps %xmm2,nb114_fizO(%rsp)

    ## update O forces
    ## xmm3 = fH1x , xmm4 = fH1y
    movaps %xmm4,%xmm3
    unpcklps %xmm5,%xmm4  ## fjx1 fjx1 fjy1 fjy2
    unpckhps %xmm5,%xmm3  ## fjx3 fjx4 fjy3 fjy4

    addps %xmm4,%xmm10
    addps %xmm3,%xmm11
    addps %xmm6,%xmm12

    movhlps  %xmm12,%xmm13 ## fH1zc fH1zd

    movlps %xmm10,(%rdi,%rax,4)
    movhps %xmm10,(%rdi,%rbx,4)
    movlps %xmm11,(%rdi,%rcx,4)
    movhps %xmm11,(%rdi,%rdx,4)
    movss  %xmm12,8(%rdi,%rax,4)
    movss  %xmm13,8(%rdi,%rcx,4)
    shufps $1,%xmm12,%xmm12
    shufps $1,%xmm13,%xmm13
    movss  %xmm12,8(%rdi,%rbx,4)
    movss  %xmm13,8(%rdi,%rdx,4)
    ## done with OO interaction.

        ## move j H1 coordinates to local temp variables 
    movlps 12(%rsi,%rax,4),%xmm0    ## jxH1a jyH1a  -   -
    movlps 12(%rsi,%rcx,4),%xmm1    ## jxH1c jyH1c  -   -
    movhps 12(%rsi,%rbx,4),%xmm0    ## jxH1a jyH1a jxH1b jyH1b 
    movhps 12(%rsi,%rdx,4),%xmm1    ## jxH1c jyH1c jxH1d jyH1d 

    movss  20(%rsi,%rax,4),%xmm2    ## jzH1a  -  -  -
    movss  20(%rsi,%rcx,4),%xmm3    ## jzH1c  -  -  -
    movhps 20(%rsi,%rbx,4),%xmm2    ## jzH1a  -  jzH1b  -
    movhps 20(%rsi,%rdx,4),%xmm3    ## jzH1c  -  jzH1d -

    movaps %xmm0,%xmm4
    unpcklps %xmm1,%xmm0 ## jxH1a jxH1c jyH1a jyH1c        
    unpckhps %xmm1,%xmm4 ## jxH1b jxH1d jyH1b jyH1d
    movaps %xmm0,%xmm1
    unpcklps %xmm4,%xmm0 ## x
    unpckhps %xmm4,%xmm1 ## y

    shufps $136,%xmm3,%xmm2 ## 10001000 => jzH1a jzH1b jzH1c jzH1d

    ## xmm0 = H1x
    ## xmm1 = H1y
    ## xmm2 = H1z

    movaps %xmm0,%xmm3
    movaps %xmm1,%xmm4
    movaps %xmm2,%xmm5
    movaps %xmm0,%xmm6
    movaps %xmm1,%xmm7
    movaps %xmm2,%xmm8

    subps nb114_ixH1(%rsp),%xmm0
    subps nb114_iyH1(%rsp),%xmm1
    subps nb114_izH1(%rsp),%xmm2
    subps nb114_ixH2(%rsp),%xmm3
    subps nb114_iyH2(%rsp),%xmm4
    subps nb114_izH2(%rsp),%xmm5
    subps nb114_ixM(%rsp),%xmm6
    subps nb114_iyM(%rsp),%xmm7
    subps nb114_izM(%rsp),%xmm8

        movaps %xmm0,nb114_dxH1H1(%rsp)
        movaps %xmm1,nb114_dyH1H1(%rsp)
        movaps %xmm2,nb114_dzH1H1(%rsp)
        mulps  %xmm0,%xmm0
        mulps  %xmm1,%xmm1
        mulps  %xmm2,%xmm2
        movaps %xmm3,nb114_dxH2H1(%rsp)
        movaps %xmm4,nb114_dyH2H1(%rsp)
        movaps %xmm5,nb114_dzH2H1(%rsp)
        mulps  %xmm3,%xmm3
        mulps  %xmm4,%xmm4
        mulps  %xmm5,%xmm5
        movaps %xmm6,nb114_dxMH1(%rsp)
        movaps %xmm7,nb114_dyMH1(%rsp)
        movaps %xmm8,nb114_dzMH1(%rsp)
        mulps  %xmm6,%xmm6
        mulps  %xmm7,%xmm7
        mulps  %xmm8,%xmm8
        addps  %xmm1,%xmm0
        addps  %xmm2,%xmm0
        addps  %xmm4,%xmm3
        addps  %xmm5,%xmm3
    addps  %xmm7,%xmm6
    addps  %xmm8,%xmm6

        ## start doing invsqrt for jH1 atoms
        rsqrtps %xmm0,%xmm1
        rsqrtps %xmm3,%xmm4
    rsqrtps %xmm6,%xmm7

        movaps  %xmm1,%xmm2
        movaps  %xmm4,%xmm5
    movaps  %xmm7,%xmm8

        mulps   %xmm1,%xmm1 ## lu*lu
        mulps   %xmm4,%xmm4 ## lu*lu
    mulps   %xmm7,%xmm7 ## lu*lu

        movaps  nb114_three(%rsp),%xmm9
        movaps  %xmm9,%xmm10
    movaps  %xmm9,%xmm11

        mulps   %xmm0,%xmm1 ## rsq*lu*lu
        mulps   %xmm3,%xmm4 ## rsq*lu*lu 
    mulps   %xmm6,%xmm7 ## rsq*lu*lu

        subps   %xmm1,%xmm9
        subps   %xmm4,%xmm10
    subps   %xmm7,%xmm11 ## 3-rsq*lu*lu

        mulps   %xmm2,%xmm9
        mulps   %xmm5,%xmm10
    mulps   %xmm8,%xmm11 ## lu*(3-rsq*lu*lu)

        movaps  nb114_half(%rsp),%xmm0
        mulps   %xmm0,%xmm9 ## rinvH1H1
        mulps   %xmm0,%xmm10 ## rinvH2H1
    mulps   %xmm0,%xmm11 ## rinvMH1

        ## H1 interactions 
    movaps %xmm9,%xmm0
    movaps %xmm10,%xmm1
    movaps %xmm11,%xmm2
    mulps  %xmm9,%xmm9
    mulps  %xmm10,%xmm10
    mulps  %xmm11,%xmm11
    mulps  nb114_qqHH(%rsp),%xmm0
    mulps  nb114_qqHH(%rsp),%xmm1
    mulps  nb114_qqMH(%rsp),%xmm2
    mulps  %xmm0,%xmm9
    mulps  %xmm1,%xmm10
    mulps  %xmm2,%xmm11

    addps nb114_vctot(%rsp),%xmm0
    addps %xmm2,%xmm1
    addps %xmm1,%xmm0
    movaps %xmm0,nb114_vctot(%rsp)

        ## move j H1 forces to local temp variables 
    movlps 12(%rdi,%rax,4),%xmm0    ## jxH1a jyH1a  -   -
    movlps 12(%rdi,%rcx,4),%xmm1    ## jxH1c jyH1c  -   -
    movhps 12(%rdi,%rbx,4),%xmm0    ## jxH1a jyH1a jxH1b jyH1b 
    movhps 12(%rdi,%rdx,4),%xmm1    ## jxH1c jyH1c jxH1d jyH1d 

    movss  20(%rdi,%rax,4),%xmm2    ## jzH1a  -  -  -
    movss  20(%rdi,%rcx,4),%xmm3    ## jzH1c  -  -  -
    movhps 20(%rdi,%rbx,4),%xmm2    ## jzH1a  -  jzH1b  -
    movhps 20(%rdi,%rdx,4),%xmm3    ## jzH1c  -  jzH1d -

    shufps $136,%xmm3,%xmm2 ## 10001000 => jzH1a jzH1b jzH1c jzH1d

    ## xmm0: jxH1a jyH1a jxH1b jyH1b 
    ## xmm1: jxH1c jyH1c jxH1d jyH1d
    ## xmm2: jzH1a jzH1b jzH1c jzH1d

    movaps %xmm9,%xmm7
    movaps %xmm9,%xmm8
    movaps %xmm11,%xmm13
    movaps %xmm11,%xmm14
    movaps %xmm11,%xmm15
    movaps %xmm10,%xmm11
    movaps %xmm10,%xmm12

        mulps nb114_dxH1H1(%rsp),%xmm7
        mulps nb114_dyH1H1(%rsp),%xmm8
        mulps nb114_dzH1H1(%rsp),%xmm9
        mulps nb114_dxH2H1(%rsp),%xmm10
        mulps nb114_dyH2H1(%rsp),%xmm11
        mulps nb114_dzH2H1(%rsp),%xmm12
        mulps nb114_dxMH1(%rsp),%xmm13
        mulps nb114_dyMH1(%rsp),%xmm14
        mulps nb114_dzMH1(%rsp),%xmm15

    movaps %xmm7,%xmm3
    movaps %xmm8,%xmm4
    addps %xmm9,%xmm2
    addps nb114_fixH1(%rsp),%xmm7
    addps nb114_fiyH1(%rsp),%xmm8
    addps nb114_fizH1(%rsp),%xmm9

    addps %xmm10,%xmm3
    addps %xmm11,%xmm4
    addps %xmm12,%xmm2
    addps nb114_fixH2(%rsp),%xmm10
    addps nb114_fiyH2(%rsp),%xmm11
    addps nb114_fizH2(%rsp),%xmm12

    addps %xmm13,%xmm3
    addps %xmm14,%xmm4
    addps %xmm15,%xmm2
    addps nb114_fixM(%rsp),%xmm13
    addps nb114_fiyM(%rsp),%xmm14
    addps nb114_fizM(%rsp),%xmm15

    movaps %xmm7,nb114_fixH1(%rsp)
    movaps %xmm8,nb114_fiyH1(%rsp)
    movaps %xmm9,nb114_fizH1(%rsp)
    movaps %xmm10,nb114_fixH2(%rsp)
    movaps %xmm11,nb114_fiyH2(%rsp)
    movaps %xmm12,nb114_fizH2(%rsp)
    movaps %xmm13,nb114_fixM(%rsp)
    movaps %xmm14,nb114_fiyM(%rsp)
    movaps %xmm15,nb114_fizM(%rsp)

    ## xmm3 = fH1x , xmm4 = fH1y
    movaps %xmm3,%xmm5
    unpcklps %xmm4,%xmm3
    unpckhps %xmm4,%xmm5

    addps %xmm3,%xmm0
    addps %xmm5,%xmm1

    movhlps  %xmm2,%xmm3 ## fH1zc fH1zd


    movlps %xmm0,12(%rdi,%rax,4)
    movhps %xmm0,12(%rdi,%rbx,4)
    movlps %xmm1,12(%rdi,%rcx,4)
    movhps %xmm1,12(%rdi,%rdx,4)
    movss  %xmm2,20(%rdi,%rax,4)
    movss  %xmm3,20(%rdi,%rcx,4)
    shufps $1,%xmm2,%xmm2
    shufps $1,%xmm3,%xmm3
    movss  %xmm2,20(%rdi,%rbx,4)
    movss  %xmm3,20(%rdi,%rdx,4)

        ## move j H2 coordinates to local temp variables 
    movlps 24(%rsi,%rax,4),%xmm0    ## jxH2a jyH2a  -   -
    movlps 24(%rsi,%rcx,4),%xmm1    ## jxH2c jyH2c  -   -
    movhps 24(%rsi,%rbx,4),%xmm0    ## jxH2a jyH2a jxH2b jyH2b 
    movhps 24(%rsi,%rdx,4),%xmm1    ## jxH2c jyH2c jxH2d jyH2d 

    movss  32(%rsi,%rax,4),%xmm2    ## jzH2a  -  -  -
    movss  32(%rsi,%rcx,4),%xmm3    ## jzH2c  -  -  -
    movhps 32(%rsi,%rbx,4),%xmm2    ## jzH2a  -  jzH2b  -
    movhps 32(%rsi,%rdx,4),%xmm3    ## jzH2c  -  jzH2d -

    movaps %xmm0,%xmm4
    unpcklps %xmm1,%xmm0 ## jxH2a jxH2c jyH2a jyH2c        
    unpckhps %xmm1,%xmm4 ## jxH2b jxH2d jyH2b jyH2d
    movaps %xmm0,%xmm1
    unpcklps %xmm4,%xmm0 ## x
    unpckhps %xmm4,%xmm1 ## y

    shufps  $136,%xmm3,%xmm2  ## 10001000 => jzH2a jzH2b jzH2c jzH2d

    ## xmm0 = H2x
    ## xmm1 = H2y
    ## xmm2 = H2z

    movaps %xmm0,%xmm3
    movaps %xmm1,%xmm4
    movaps %xmm2,%xmm5
    movaps %xmm0,%xmm6
    movaps %xmm1,%xmm7
    movaps %xmm2,%xmm8

    subps nb114_ixH1(%rsp),%xmm0
    subps nb114_iyH1(%rsp),%xmm1
    subps nb114_izH1(%rsp),%xmm2
    subps nb114_ixH2(%rsp),%xmm3
    subps nb114_iyH2(%rsp),%xmm4
    subps nb114_izH2(%rsp),%xmm5
    subps nb114_ixM(%rsp),%xmm6
    subps nb114_iyM(%rsp),%xmm7
    subps nb114_izM(%rsp),%xmm8

        movaps %xmm0,nb114_dxH1H2(%rsp)
        movaps %xmm1,nb114_dyH1H2(%rsp)
        movaps %xmm2,nb114_dzH1H2(%rsp)
        mulps  %xmm0,%xmm0
        mulps  %xmm1,%xmm1
        mulps  %xmm2,%xmm2
        movaps %xmm3,nb114_dxH2H2(%rsp)
        movaps %xmm4,nb114_dyH2H2(%rsp)
        movaps %xmm5,nb114_dzH2H2(%rsp)
        mulps  %xmm3,%xmm3
        mulps  %xmm4,%xmm4
        mulps  %xmm5,%xmm5
        movaps %xmm6,nb114_dxMH2(%rsp)
        movaps %xmm7,nb114_dyMH2(%rsp)
        movaps %xmm8,nb114_dzMH2(%rsp)
        mulps  %xmm6,%xmm6
        mulps  %xmm7,%xmm7
        mulps  %xmm8,%xmm8
        addps  %xmm1,%xmm0
        addps  %xmm2,%xmm0
        addps  %xmm4,%xmm3
        addps  %xmm5,%xmm3
    addps  %xmm7,%xmm6
    addps  %xmm8,%xmm6

        ## start doing invsqrt for jH2 atoms
        rsqrtps %xmm0,%xmm1
        rsqrtps %xmm3,%xmm4
    rsqrtps %xmm6,%xmm7

        movaps  %xmm1,%xmm2
        movaps  %xmm4,%xmm5
    movaps  %xmm7,%xmm8


        mulps   %xmm1,%xmm1 ## lu*lu
        mulps   %xmm4,%xmm4 ## lu*lu
    mulps   %xmm7,%xmm7 ## lu*lu

        movaps  nb114_three(%rsp),%xmm9
        movaps  %xmm9,%xmm10
    movaps  %xmm9,%xmm11

        mulps   %xmm0,%xmm1 ## rsq*lu*lu
        mulps   %xmm3,%xmm4 ## rsq*lu*lu 
    mulps   %xmm6,%xmm7 ## rsq*lu*lu

        subps   %xmm1,%xmm9
        subps   %xmm4,%xmm10
    subps   %xmm7,%xmm11 ## 3-rsq*lu*lu