nb_kernel232_ia32_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,146 行 · 第 1/5 页

	;# accumulate force in xmm6/xmm7 for fshift 
	addss xmm7, xmm2
	movlhps xmm0, xmm1
	shufps  xmm0, xmm0, 8 ;# constant 00001000	
	addps   xmm6, xmm0

	;# accumulate H2i forces in xmm0, xmm1, xmm2 
	movaps xmm0, [esp + nb232_fixH2]
	movaps xmm1, [esp + nb232_fiyH2]
	movaps xmm2, [esp + nb232_fizH2]

	movhlps xmm3, xmm0
	movhlps xmm4, xmm1
	movhlps xmm5, xmm2
	addps  xmm0, xmm3
	addps  xmm1, xmm4
	addps  xmm2, xmm5 ;# sum is in 1/2 in xmm0-xmm2 

	movaps xmm3, xmm0	
	movaps xmm4, xmm1	
	movaps xmm5, xmm2	

	shufps xmm3, xmm3, 1
	shufps xmm4, xmm4, 1
	shufps xmm5, xmm5, 1
	addss  xmm0, xmm3
	addss  xmm1, xmm4
	addss  xmm2, xmm5	;# xmm0-xmm2 has single force in pos0 

	;# increment i force 
	movss  xmm3, [edi + ecx*4 + 24]
	movss  xmm4, [edi + ecx*4 + 28]
	movss  xmm5, [edi + ecx*4 + 32]
	addss  xmm3, xmm0
	addss  xmm4, xmm1
	addss  xmm5, xmm2
	movss  [edi + ecx*4 + 24], xmm3
	movss  [edi + ecx*4 + 28], xmm4
	movss  [edi + ecx*4 + 32], xmm5

	;# accumulate force in xmm6/xmm7 for fshift 
	addss xmm7, xmm2
	movlhps xmm0, xmm1
	shufps  xmm0, xmm0, 8 ;# constant 00001000	
	addps   xmm6, xmm0

	;# increment fshift force  
	movlps  xmm3, [esi + edx*4]
	movss  xmm4, [esi + edx*4 + 8]
	addps  xmm3, xmm6
	addss  xmm4, xmm7
	movlps  [esi + edx*4],    xmm3
	movss  [esi + edx*4 + 8], xmm4

	;# get n from stack
	mov esi, [esp + nb232_n]
        ;# get group index for i particle 
        mov   edx, [ebp + nb232_gid]      	;# base of gid[]
        mov   edx, [edx + esi*4]		;# ggid=gid[n]

	;# accumulate total potential energy and update it 
	movaps xmm7, [esp + nb232_vctot]
	;# accumulate 
	movhlps xmm6, xmm7
	addps  xmm7, xmm6	;# pos 0-1 in xmm7 have the sum now 
	movaps xmm6, xmm7
	shufps xmm6, xmm6, 1
	addss  xmm7, xmm6		

	;# add earlier value from mem 
	mov   eax, [ebp + nb232_Vc]
	addss xmm7, [eax + edx*4] 
	;# move back to mem 
	movss [eax + edx*4], xmm7 
	
	;# accumulate total lj energy and update it 
	movaps xmm7, [esp + nb232_Vvdwtot]
	;# accumulate 
	movhlps xmm6, xmm7
	addps  xmm7, xmm6	;# pos 0-1 in xmm7 have the sum now 
	movaps xmm6, xmm7
	shufps xmm6, xmm6, 1
	addss  xmm7, xmm6		

	;# add earlier value from mem 
	mov   eax, [ebp + nb232_Vvdw]
	addss xmm7, [eax + edx*4] 
	;# move back to mem 
	movss [eax + edx*4], xmm7 
	
        ;# finish if last 
        mov ecx, [esp + nb232_nn1]
	;# esi already loaded with n
	inc esi
        sub ecx, esi
        jecxz .nb232_outerend

        ;# not last, iterate outer loop once more!  
        mov [esp + nb232_n], esi
        jmp .nb232_outer
.nb232_outerend:
        ;# check if more outer neighborlists remain
        mov   ecx, [esp + nb232_nri]
	;# esi already loaded with n above
        sub   ecx, esi
        jecxz .nb232_end
        ;# non-zero, do one more workunit
        jmp   .nb232_threadloop
.nb232_end:
	emms

	mov eax, [esp + nb232_nouter]
	mov ebx, [esp + nb232_ninner]
	mov ecx, [ebp + nb232_outeriter]
	mov edx, [ebp + nb232_inneriter]
	mov [ecx], eax
	mov [edx], ebx

	mov eax, [esp + nb232_salign]
	add esp, eax
	add esp, 1560
	pop edi
	pop esi
    	pop edx
    	pop ecx
    	pop ebx
    	pop eax
	leave
	ret


.globl nb_kernel232nf_ia32_sse
.globl _nb_kernel232nf_ia32_sse
nb_kernel232nf_ia32_sse:	
_nb_kernel232nf_ia32_sse:	
.equiv          nb232nf_p_nri,            8
.equiv          nb232nf_iinr,             12
.equiv          nb232nf_jindex,           16
.equiv          nb232nf_jjnr,             20
.equiv          nb232nf_shift,            24
.equiv          nb232nf_shiftvec,         28
.equiv          nb232nf_fshift,           32
.equiv          nb232nf_gid,              36
.equiv          nb232nf_pos,              40
.equiv          nb232nf_faction,          44
.equiv          nb232nf_charge,           48
.equiv          nb232nf_p_facel,          52
.equiv          nb232nf_argkrf,           56
.equiv          nb232nf_argcrf,           60
.equiv          nb232nf_Vc,               64
.equiv          nb232nf_type,             68
.equiv          nb232nf_p_ntype,          72
.equiv          nb232nf_vdwparam,         76
.equiv          nb232nf_Vvdw,             80
.equiv          nb232nf_p_tabscale,       84
.equiv          nb232nf_VFtab,            88
.equiv          nb232nf_invsqrta,         92
.equiv          nb232nf_dvda,             96
.equiv          nb232nf_p_gbtabscale,     100
.equiv          nb232nf_GBtab,            104
.equiv          nb232nf_p_nthreads,       108
.equiv          nb232nf_count,            112
.equiv          nb232nf_mtx,              116
.equiv          nb232nf_outeriter,        120
.equiv          nb232nf_inneriter,        124
.equiv          nb232nf_work,             128
	;# stack offsets for local variables  
	;# bottom of stack is cache-aligned for sse use 
.equiv          nb232nf_ixO,              0
.equiv          nb232nf_iyO,              16
.equiv          nb232nf_izO,              32
.equiv          nb232nf_ixH1,             48
.equiv          nb232nf_iyH1,             64
.equiv          nb232nf_izH1,             80
.equiv          nb232nf_ixH2,             96
.equiv          nb232nf_iyH2,             112
.equiv          nb232nf_izH2,             128
.equiv          nb232nf_jxO,              144
.equiv          nb232nf_jyO,              160
.equiv          nb232nf_jzO,              176
.equiv          nb232nf_jxH1,             192
.equiv          nb232nf_jyH1,             208
.equiv          nb232nf_jzH1,             224
.equiv          nb232nf_jxH2,             240
.equiv          nb232nf_jyH2,             256
.equiv          nb232nf_jzH2,             272
.equiv          nb232nf_qqOO,             288
.equiv          nb232nf_qqOH,             304
.equiv          nb232nf_qqHH,             320
.equiv          nb232nf_c6,               336
.equiv          nb232nf_c12,              352
.equiv          nb232nf_tsc,              368
.equiv          nb232nf_vctot,            384
.equiv          nb232nf_Vvdwtot,          400
.equiv          nb232nf_half,             416
.equiv          nb232nf_three,            432
.equiv          nb232nf_rsqOO,            448
.equiv          nb232nf_rsqOH1,           464
.equiv          nb232nf_rsqOH2,           480
.equiv          nb232nf_rsqH1O,           496
.equiv          nb232nf_rsqH1H1,          512
.equiv          nb232nf_rsqH1H2,          528
.equiv          nb232nf_rsqH2O,           544
.equiv          nb232nf_rsqH2H1,          560
.equiv          nb232nf_rsqH2H2,          576
.equiv          nb232nf_rinvOO,           592
.equiv          nb232nf_rinvOH1,          608
.equiv          nb232nf_rinvOH2,          624
.equiv          nb232nf_rinvH1O,          640
.equiv          nb232nf_rinvH1H1,         656
.equiv          nb232nf_rinvH1H2,         672
.equiv          nb232nf_rinvH2O,          688
.equiv          nb232nf_rinvH2H1,         704
.equiv          nb232nf_rinvH2H2,         720
.equiv          nb232nf_krf,              736
.equiv          nb232nf_crf,              752
.equiv          nb232nf_is3,              768
.equiv          nb232nf_ii3,              772
.equiv          nb232nf_innerjjnr,        776
.equiv          nb232nf_innerk,           780
.equiv          nb232nf_n,                784
.equiv          nb232nf_nn1,              788
.equiv          nb232nf_nri,              792
.equiv          nb232nf_nouter,           796
.equiv          nb232nf_ninner,           800
.equiv          nb232nf_salign,           804
	push ebp
	mov ebp,esp	
    	push eax
    	push ebx
    	push ecx
    	push edx
	push esi
	push edi
	sub esp, 808		;# local stack space 
	mov  eax, esp
	and  eax, 0xf
	sub esp, eax
	mov [esp + nb232nf_salign], eax

	emms

	;# Move args passed by reference to stack
	mov ecx, [ebp + nb232nf_p_nri]
	mov ecx, [ecx]
	mov [esp + nb232nf_nri], ecx

	;# zero iteration counters
	mov eax, 0
	mov [esp + nb232nf_nouter], eax
	mov [esp + nb232nf_ninner], eax

	mov eax, [ebp + nb232nf_p_tabscale]
	movss xmm3, [eax]
	shufps xmm3, xmm3, 0
	movaps [esp + nb232nf_tsc], xmm3

	mov esi, [ebp + nb232nf_argkrf]
	mov edi, [ebp + nb232nf_argcrf]
	movss xmm5, [esi]
	movss xmm6, [edi]
	shufps xmm5, xmm5, 0
	shufps xmm6, xmm6, 0
	movaps [esp + nb232nf_krf], xmm5
	movaps [esp + nb232nf_crf], xmm6
	
	;# assume we have at least one i particle - start directly 
	mov   ecx, [ebp + nb232nf_iinr]       ;# ecx = pointer into iinr[] 	
	mov   ebx, [ecx]	    ;# ebx =ii 

	mov   edx, [ebp + nb232nf_charge]
	movss xmm3, [edx + ebx*4]	
	movss xmm4, xmm3	
	movss xmm5, [edx + ebx*4 + 4]	
	mov esi, [ebp + nb232nf_p_facel]
	movss xmm6, [esi]
	mulss  xmm3, xmm3
	mulss  xmm4, xmm5
	mulss  xmm5, xmm5
	mulss  xmm3, xmm6
	mulss  xmm4, xmm6
	mulss  xmm5, xmm6
	shufps xmm3, xmm3, 0
	shufps xmm4, xmm4, 0
	shufps xmm5, xmm5, 0
	movaps [esp + nb232nf_qqOO], xmm3
	movaps [esp + nb232nf_qqOH], xmm4
	movaps [esp + nb232nf_qqHH], xmm5
		
	xorps xmm0, xmm0
	mov   edx, [ebp + nb232nf_type]
	mov   ecx, [edx + ebx*4]
	shl   ecx, 1
	mov   edx, ecx
	mov edi, [ebp + nb232nf_p_ntype]
	imul  ecx, [edi]      ;# ecx = ntia = 2*ntype*type[ii0] 
	add   edx, ecx
	mov   eax, [ebp + nb232nf_vdwparam]
	movlps xmm0, [eax + edx*4] 
	movaps xmm1, xmm0
	shufps xmm0, xmm0, 0
	shufps xmm1, xmm1, 85  ;# constant 01010101
	movaps [esp + nb232nf_c6], xmm0
	movaps [esp + nb232nf_c12], xmm1

	;# create constant floating-point factors on stack
	mov eax, 0x3f000000     ;# constant 0.5 in IEEE (hex)
	mov [esp + nb232nf_half], eax
	movss xmm1, [esp + nb232nf_half]
	shufps xmm1, xmm1, 0    ;# splat to all elements
	movaps xmm2, xmm1       
	addps  xmm2, xmm2	;# constant 1.0
	movaps xmm3, xmm2
	addps  xmm2, xmm2	;# constant 2.0
	addps  xmm3, xmm2	;# constant 3.0
	movaps [esp + nb232nf_half],  xmm1
	movaps [esp + nb232nf_three],  xmm3

.nb232nf_threadloop:
        mov   esi, [ebp + nb232nf_count]          ;# pointer to sync counter
        mov   eax, [esi]
.nb232nf_spinlock:
        mov   ebx, eax                          ;# ebx=*count=nn0
        add   ebx, 1                           ;# ebx=nn1=nn0+10
        lock
        cmpxchg [esi], ebx                      ;# write nn1 to *counter,
                                                ;# if it hasnt changed.
                                                ;# or reread *counter to eax.
        pause                                   ;# -> better p4 performance
        jnz .nb232nf_spinlock

        ;# if(nn1>nri) nn1=nri
        mov ecx, [esp + nb232nf_nri]
        mov edx, ecx
        sub ecx, ebx
        cmovle ebx, edx                         ;# if(nn1>nri) nn1=nri
        ;# Cleared the spinlock if we got here.
        ;# eax contains nn0, ebx contains nn1.
        mov [esp + nb232nf_n], eax
        mov [esp + nb232nf_nn1], ebx
        sub ebx, eax                            ;# calc number of outer lists
	mov esi, eax				;# copy n to esi
        jg  .nb232nf_outerstart
        jmp .nb232nf_end

.nb232nf_outerstart:
	;# ebx contains number of outer iterations
	add ebx, [esp + nb232nf_nouter]
	mov [esp + nb232nf_nouter], ebx

.nb232nf_outer:
	mov   eax, [ebp + nb232nf_shift]      ;# eax = pointer into shift[] 
	mov   ebx, [eax + esi*4]		;# ebx=shift[n] 
	
	lea   ebx, [ebx + ebx*2]    ;# ebx=3*is 
	mov   [esp + nb232nf_is3],ebx    	;# store is3 

	mov   eax, [ebp + nb232nf_shiftvec]   ;# eax = base of shiftvec[] 

	movss xmm0, [eax + ebx*4]
	movss xmm1, [eax + ebx*4 + 4]
	movss xmm2, [eax + ebx*4 + 8] 

	mov   ecx, [ebp + nb232nf_iinr]       ;# ecx = pointer into iinr[] 	
	mov   ebx, [ecx + esi*4]	    ;# ebx =ii 

	lea   ebx, [ebx + ebx*2]	;# ebx = 3*ii=ii3 
	mov   eax, [ebp + nb232nf_pos]    ;# eax = base of pos[]  
	mov   [esp + nb232nf_ii3], ebx	
	
	movaps xmm3, xmm0
	movaps xmm4, xmm1
	movaps xmm5, xmm2
	addss xmm3, [eax + ebx*4]
	addss xmm4, [eax + ebx*4 + 4]
	addss xmm5, [eax + ebx*4 + 8]		
	shufps xmm3, xmm3, 0
	shufps xmm4, xmm4, 0
	shufps xmm5, xmm5, 0
	movaps [esp + nb232nf_ixO], xmm3
	movaps [esp + nb232nf_iyO], xmm4
	movaps [esp + nb232nf_izO], xmm5

	movss xmm3, xmm0
	movss xmm4, xmm1
	movss xmm5, xmm2
	addss xmm0, [eax + ebx*4 + 12]
	addss xmm1, [eax + ebx*4 + 16]
	addss xmm2, [eax + ebx*4 + 20]		
	addss xmm3, [eax + ebx*4 + 24]
	addss xmm4, [eax + ebx*4 + 28]
	addss xmm5, [eax + ebx*4 + 32]		

	shufps xmm0, xmm0, 0
	shufps xmm1, xmm1, 0
	shufps xmm2, xmm2, 0
	shufps xmm3, xmm3, 0
	shufps xmm4, xmm4, 0
	shufps xmm5, xmm5, 0
	movaps [esp + nb232nf_ixH1], xmm0
	movaps [esp + nb232nf_iyH1], xmm1
	movaps [esp + nb232nf_izH1], xmm2
	movaps [esp + nb232nf_ixH2], xmm3
	movaps [esp + nb232nf_iyH2], xmm4
	movaps [esp + nb232nf_izH2], xmm5

	;# clear vctot
	xorps xmm4, xmm4
	movaps [esp + nb232nf_vctot], xmm4
	movaps [esp + nb232nf_Vvdwtot], xmm4
	
	mov   eax, [ebp + nb232nf_jindex]
	mov   ecx, [eax + esi*4]	     ;# jindex[n] 
	mov   edx, [eax + esi*4 + 4]	     ;# jindex[n+1] 
	sub   edx, ecx               ;# number of innerloop atoms 

	mov   esi, [ebp + nb232nf_pos]
	mov   eax, [ebp + nb232nf_jjnr]
	shl   ecx, 2
	add   eax, ecx
	mov   [esp + nb232nf_innerjjnr], eax     ;# pointer to jjnr[nj0] 
	mov   ecx, edx
	sub   edx,  4
	add   ecx, [esp + nb232nf_ninner]
	mov   [esp + nb232nf_ni