nb_kernel233_x86_64_sse.intel_syntax.s

来自「最著名最快的分子模拟软件」· S 代码 · 共 2,269 行 · 第 1/5 页

;#
;# $Id: nb_kernel233_x86_64_sse.intel_syntax.s,v 1.1.2.2 2006/09/22 08:32:50 lindahl Exp $
;#
;# Gromacs 4.0                         Copyright (c) 1991-2003 
;# David van der Spoel, Erik Lindahl
;#
;# This program is free software; you can redistribute it and/or
;# modify it under the terms of the GNU General Public License
;# as published by the Free Software Foundation; either version 2
;# of the License, or (at your option) any later version.
;#
;# To help us fund GROMACS development, we humbly ask that you cite
;# the research papers on the package. Check out http://www.gromacs.org
;# 
;# And Hey:
;# Gnomes, ROck Monsters And Chili Sauce
;#

;# These files require GNU binutils 2.10 or later, since we
;# use intel syntax for portability, or a recent version 
;# of NASM that understands Extended 3DNow and SSE2 instructions.
;# (NASM is normally only used with MS Visual C++).
;# Since NASM and gnu as disagree on some definitions and use 
;# completely different preprocessing options I have to introduce a
;# trick: NASM uses ';' for comments, while gnu as uses '#' on x86.
;# Gnu as treats ';' as a line break, i.e. ignores it. This is the
;# reason why all comments need both symbols...
;# The source is written for GNU as, with intel syntax. When you use
;# NASM we redefine a couple of things. The false if-statement around 
;# the following code is seen by GNU as, but NASM doesn't see it, so 
;# the code inside is read by NASM but not gcc.

; .if 0    # block below only read by NASM
%define .section	section
%define .long		dd
%define .align		align
%define .globl		global
;# NASM only wants 'dword', not 'dword ptr'.
%define ptr
.equiv          .equiv                  2
   %1 equ %2
%endmacro
; .endif                   # End of NASM-specific block
; .intel_syntax noprefix   # Line only read by gnu as


	
.globl nb_kernel233_x86_64_sse
.globl _nb_kernel233_x86_64_sse
nb_kernel233_x86_64_sse:	
_nb_kernel233_x86_64_sse:	
;#	Room for return address and rbp (16 bytes)
.equiv          nb233_fshift,           16
.equiv          nb233_gid,              24
.equiv          nb233_pos,              32
.equiv          nb233_faction,          40
.equiv          nb233_charge,           48
.equiv          nb233_p_facel,          56
.equiv          nb233_argkrf,           64
.equiv          nb233_argcrf,           72
.equiv          nb233_Vc,               80
.equiv          nb233_type,             88
.equiv          nb233_p_ntype,          96
.equiv          nb233_vdwparam,         104
.equiv          nb233_Vvdw,             112
.equiv          nb233_p_tabscale,       120
.equiv          nb233_VFtab,            128
.equiv          nb233_invsqrta,         136
.equiv          nb233_dvda,             144
.equiv          nb233_p_gbtabscale,     152
.equiv          nb233_GBtab,            160
.equiv          nb233_p_nthreads,       168
.equiv          nb233_count,            176
.equiv          nb233_mtx,              184
.equiv          nb233_outeriter,        192
.equiv          nb233_inneriter,        200
.equiv          nb233_work,             208
	;# stack offsets for local variables  
	;# bottom of stack is cache-aligned for sse use 
.equiv          nb233_ixO,              0
.equiv          nb233_iyO,              16
.equiv          nb233_izO,              32
.equiv          nb233_ixH1,             48
.equiv          nb233_iyH1,             64
.equiv          nb233_izH1,             80
.equiv          nb233_ixH2,             96
.equiv          nb233_iyH2,             112
.equiv          nb233_izH2,             128
.equiv          nb233_ixM,              144
.equiv          nb233_iyM,              160
.equiv          nb233_izM,              176
.equiv          nb233_iqM,              192
.equiv          nb233_iqH,              208
.equiv          nb233_dxO,              224
.equiv          nb233_dyO,              240
.equiv          nb233_dzO,              256
.equiv          nb233_dxH1,             272
.equiv          nb233_dyH1,             288
.equiv          nb233_dzH1,             304
.equiv          nb233_dxH2,             320
.equiv          nb233_dyH2,             336
.equiv          nb233_dzH2,             352
.equiv          nb233_dxM,              368
.equiv          nb233_dyM,              384
.equiv          nb233_dzM,              400
.equiv          nb233_qqM,              416
.equiv          nb233_qqH,              432
.equiv          nb233_rinvH1,           448
.equiv          nb233_rinvH2,           464
.equiv          nb233_rinvM,            480
.equiv          nb233_two,              496
.equiv          nb233_c6,               512
.equiv          nb233_c12,              528
.equiv          nb233_tsc,              544
.equiv          nb233_fstmp,            560
.equiv          nb233_krf,              576
.equiv          nb233_crf,              592
.equiv          nb233_krsqH1,           608
.equiv          nb233_krsqH2,           624
.equiv          nb233_krsqM,            640
.equiv          nb233_vctot,            656
.equiv          nb233_Vvdwtot,          672
.equiv          nb233_fixO,             688
.equiv          nb233_fiyO,             704
.equiv          nb233_fizO,             720
.equiv          nb233_fixH1,            736
.equiv          nb233_fiyH1,            752
.equiv          nb233_fizH1,            768
.equiv          nb233_fixH2,            784
.equiv          nb233_fiyH2,            800
.equiv          nb233_fizH2,            816
.equiv          nb233_fixM,             832
.equiv          nb233_fiyM,             848
.equiv          nb233_fizM,             864
.equiv          nb233_fjx,              880
.equiv          nb233_fjy,              896
.equiv          nb233_fjz,              912
.equiv          nb233_half,             928
.equiv          nb233_three,            944
.equiv          nb233_rsqOO,            960
.equiv          nb233_facel,            976
.equiv          nb233_iinr,             984
.equiv          nb233_jindex,           992
.equiv          nb233_jjnr,             1000
.equiv          nb233_shift,            1008
.equiv          nb233_shiftvec,         1016
.equiv          nb233_innerjjnr,        1032
.equiv          nb233_is3,              1040
.equiv          nb233_ii3,              1044
.equiv          nb233_nri,              1048
.equiv          nb233_ntia,             1052
.equiv          nb233_innerk,           1056
.equiv          nb233_n,                1060
.equiv          nb233_nn1,              1064
.equiv          nb233_nouter,           1068
.equiv          nb233_ninner,           1072
	
        push rbp
        mov  rbp, rsp
        push rbx
	
	
        emms

        push r12
        push r13
        push r14
        push r15

        sub rsp, 1096		;# local variable stack space (n*16+8)

	;# zero 32-bit iteration counters
	mov eax, 0
	mov [rsp + nb233_nouter], eax
	mov [rsp + nb233_ninner], eax

	mov edi, [rdi]
	mov [rsp + nb233_nri], edi
	mov [rsp + nb233_iinr], rsi
	mov [rsp + nb233_jindex], rdx
	mov [rsp + nb233_jjnr], rcx
	mov [rsp + nb233_shift], r8
	mov [rsp + nb233_shiftvec], r9
	mov rsi, [rbp + nb233_p_facel]
	movss xmm0, [rsi]
	movss [rsp + nb233_facel], xmm0

	mov rax, [rbp + nb233_p_tabscale]
	movss xmm3, [rax]
	shufps xmm3, xmm3, 0
	movaps [rsp + nb233_tsc], xmm3

	mov rsi, [rbp + nb233_argkrf]
	mov rdi, [rbp + nb233_argcrf]
	movss xmm1, [rsi]
	movss xmm2, [rdi]
	shufps xmm1, xmm1, 0
	shufps xmm2, xmm2, 0
	movaps [rsp + nb233_krf], xmm1
	movaps [rsp + nb233_crf], xmm2

	;# create constant floating-point factors on stack
	mov eax, 0x3f000000     ;# half in IEEE (hex)
	mov [rsp + nb233_half], eax
	movss xmm1, [rsp + nb233_half]
	shufps xmm1, xmm1, 0    ;# splat to all elements
	movaps xmm2, xmm1       
	addps  xmm2, xmm2	;# one
	movaps xmm3, xmm2
	addps  xmm2, xmm2	;# two
	addps  xmm3, xmm2	;# three
	movaps [rsp + nb233_half],  xmm1
	movaps [rsp + nb233_two],  xmm2
	movaps [rsp + nb233_three],  xmm3
	
	;# assume we have at least one i particle - start directly 
	mov   rcx, [rsp + nb233_iinr]       ;# rcx = pointer into iinr[] 	
	mov   ebx, [rcx]	    ;# ebx =ii 

	mov   rdx, [rbp + nb233_charge]
	movss xmm4, [rdx + rbx*4 + 4]	
	movss xmm3, [rdx + rbx*4 + 12]	
	mov rsi, [rbp + nb233_p_facel]
	movss xmm0, [rsi]
	movss xmm5, [rsp + nb233_facel]
	mulss  xmm3, xmm5
	mulss  xmm4, xmm5

	shufps xmm3, xmm3, 0
	shufps xmm4, xmm4, 0
	movaps [rsp + nb233_iqM], xmm3
	movaps [rsp + nb233_iqH], xmm4
	
	mov   rdx, [rbp + nb233_type]
	mov   ecx, [rdx + rbx*4]
	shl   ecx, 1
	mov rdi, [rbp + nb233_p_ntype]
	imul  ecx, [rdi]      ;# rcx = ntia = 2*ntype*type[ii0] 
	mov   [rsp + nb233_ntia], ecx		
.nb233_threadloop:
        mov   rsi, [rbp + nb233_count]          ;# pointer to sync counter
        mov   eax, [rsi]
.nb233_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 .nb233_spinlock

        ;# if(nn1>nri) nn1=nri
        mov ecx, [rsp + nb233_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 [rsp + nb233_n], eax
        mov [rsp + nb233_nn1], ebx
        sub ebx, eax                            ;# calc number of outer lists
	mov esi, eax				;# copy n to esi
        jg  .nb233_outerstart
        jmp .nb233_end
	
.nb233_outerstart:
	;# ebx contains number of outer iterations
	add ebx, [rsp + nb233_nouter]
	mov [rsp + nb233_nouter], ebx

.nb233_outer:
	mov   rax, [rsp + nb233_shift]      ;# eax = pointer into shift[] 
	mov   ebx, [rax + rsi*4]		;# ebx=shift[n] 
	
	lea   rbx, [rbx + rbx*2]	;# rbx=3*is 
	mov   [rsp + nb233_is3],ebx    	;# store is3 

	mov   rax, [rsp + nb233_shiftvec]   ;# eax = base of shiftvec[] 

	movss xmm0, [rax + rbx*4]
	movss xmm1, [rax + rbx*4 + 4]
	movss xmm2, [rax + rbx*4 + 8] 

	mov   rcx, [rsp + nb233_iinr]   	;# ecx = pointer into iinr[] 	
	mov   ebx, [rcx + rsi*4]		;# ebx =ii 

	movaps xmm3, xmm0
	movaps xmm4, xmm1
	movaps xmm5, xmm2	
	movaps xmm6, xmm0
	movaps xmm7, xmm1
	
	lea   rbx, [rbx + rbx*2]	;# rbx = 3*ii=ii3 
	mov   rax, [rbp + nb233_pos]	;# eax = base of pos[]  
	mov   [rsp + nb233_ii3], ebx

	addss xmm3, [rax + rbx*4]  	;# ox
	addss xmm4, [rax + rbx*4 + 4]  ;# oy
	addss xmm5, [rax + rbx*4 + 8]  ;# oz
	addss xmm6, [rax + rbx*4 + 12] ;# h1x
	addss xmm7, [rax + rbx*4 + 16] ;# h1y
	shufps xmm3, xmm3, 0
	shufps xmm4, xmm4, 0
	shufps xmm5, xmm5, 0
	shufps xmm6, xmm6, 0
	shufps xmm7, xmm7, 0
	movaps [rsp + nb233_ixO], xmm3
	movaps [rsp + nb233_iyO], xmm4
	movaps [rsp + nb233_izO], xmm5
	movaps [rsp + nb233_ixH1], xmm6
	movaps [rsp + nb233_iyH1], xmm7

	movss xmm6, xmm2
	movss xmm3, xmm0
	movss xmm4, xmm1
	movss xmm5, xmm2
	addss xmm6, [rax + rbx*4 + 20] ;# h1z
	addss xmm0, [rax + rbx*4 + 24] ;# h2x
	addss xmm1, [rax + rbx*4 + 28] ;# h2y
	addss xmm2, [rax + rbx*4 + 32] ;# h2z
	addss xmm3, [rax + rbx*4 + 36] ;# mx
	addss xmm4, [rax + rbx*4 + 40] ;# my
	addss xmm5, [rax + rbx*4 + 44] ;# mz

	shufps xmm6, xmm6, 0
	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 [rsp + nb233_izH1], xmm6
	movaps [rsp + nb233_ixH2], xmm0
	movaps [rsp + nb233_iyH2], xmm1
	movaps [rsp + nb233_izH2], xmm2
	movaps [rsp + nb233_ixM], xmm3
	movaps [rsp + nb233_iyM], xmm4
	movaps [rsp + nb233_izM], xmm5
	
	;# clear vctot and i forces 
	xorps xmm4, xmm4
	movaps [rsp + nb233_vctot], xmm4
	movaps [rsp + nb233_Vvdwtot], xmm4
	movaps [rsp + nb233_fixO], xmm4
	movaps [rsp + nb233_fiyO], xmm4
	movaps [rsp + nb233_fizO], xmm4
	movaps [rsp + nb233_fixH1], xmm4
	movaps [rsp + nb233_fiyH1], xmm4
	movaps [rsp + nb233_fizH1], xmm4
	movaps [rsp + nb233_fixH2], xmm4
	movaps [rsp + nb233_fiyH2], xmm4
	movaps [rsp + nb233_fizH2], xmm4
	movaps [rsp + nb233_fixM], xmm4
	movaps [rsp + nb233_fiyM], xmm4
	movaps [rsp + nb233_fizM], xmm4
	
	mov   rax, [rsp + nb233_jindex]
	mov   ecx, [rax + rsi*4]	 	;# jindex[n] 
	mov   edx, [rax + rsi*4 + 4]	 	;# jindex[n+1] 
	sub   edx, ecx           	;# number of innerloop atoms 

	mov   rsi, [rbp + nb233_pos]
	mov   rdi, [rbp + nb233_faction]	
	mov   rax, [rsp + nb233_jjnr]
	shl   ecx, 2
	add   rax, rcx
	mov   [rsp + nb233_innerjjnr], rax 	;# pointer to jjnr[nj0] 
	mov   ecx, edx
	sub   edx,  4
	add   ecx, [rsp + nb233_ninner]
	mov   [rsp + nb233_ninner], ecx
	add   edx, 0
	mov   [rsp + nb233_innerk], edx	;# number of innerloop atoms 
	jge   .nb233_unroll_loop
	jmp   .nb233_odd_inner
.nb233_unroll_loop:
	;# quad-unroll innerloop here 
	mov   rdx, [rsp + nb233_innerjjnr] 	;# pointer to jjnr[k] 
	mov   eax, [rdx]	
	mov   ebx, [rdx + 4]              
	mov   ecx, [rdx + 8]            
	mov   edx, [rdx + 12]     	;# eax-edx=jnr1-4 

	add qword ptr [rsp + nb233_innerjjnr],  16 ;# advance pointer (unrolled 4) 

	mov rsi, [rbp + nb233_charge]	;# base of charge[] 
	
	movss xmm3, [rsi + rax*4]
	movss xmm4, [rsi + rcx*4]
	movss xmm6, [rsi + rbx*4]
	movss xmm7, [rsi + rdx*4]

	shufps xmm3, xmm6, 0 
	shufps xmm4, xmm7, 0 
	shufps xmm3, xmm4, 136  ;# constant 10001000 ;# all charges in xmm3  
	movaps xmm4, xmm3	 	;# and in xmm4 
	mulps  xmm3, [rsp + nb233_iqM]
	mulps  xmm4, [rsp + nb233_iqH]

	movaps  [rsp + nb233_qqM], xmm3
	movaps  [rsp + nb233_qqH], xmm4
	
	mov rsi, [rbp + nb233_type]
	mov r8d, [rsi + rax*4]
	mov r9d, [rsi + rbx*4]
	mov r10d, [rsi + rcx*4]
	mov r11d, [rsi + rdx*4]
	mov rsi, [rbp + nb233_vdwparam]
	shl r8d, 1	
	shl r9d, 1	
	shl r10d, 1	
	shl r11d, 1	
	mov edi, [rsp + nb233_ntia]
	add r8d, edi
	add r9d, edi
	add r10d, edi
	add r11d, edi

	movlps xmm6, [rsi + r8*4]
	movlps xmm7, [rsi + r10*4]
	movhps xmm6, [rsi + r9*4]
	movhps xmm7, [rsi + r11*4]

	movaps xmm4, xmm6
	shufps xmm4, xmm7, 136  ;# constant 10001000
	shufps xmm6, xmm7, 221  ;# constant 11011101
	
	movaps [rsp + nb233_c6], xmm4
	movaps [rsp + nb233_c12], xmm6

	mov rsi, [rbp + nb233_pos]   	;# base of pos[] 

	lea   rax, [rax + rax*2] 	;# replace jnr with j3 
	lea   rbx, [rbx + rbx*2]	
	lea   rcx, [rcx + rcx*2] 	;# replace jnr with j3 
	lea   rdx, [rdx + rdx*2]	

	;# move four coordinates to xmm0-xmm2 	
	movlps xmm4, [rsi + rax*4]
	movlps xmm5, [rsi + rcx*4]
	movss xmm2, [rsi + rax*4 + 8]
	movss xmm6, [rsi + rcx*4 + 8]

	movhps xmm4, [rsi + rbx*4]
	movhps xmm5, [rsi + rdx*4]

	movss xmm0, [rsi + rbx*4 + 8]
	movss xmm1, [rsi + rdx*4 + 8]

	shufps xmm2, xmm0, 0
	shufps xmm6, xmm1, 0
	
	movaps xmm0, xmm4