nb_kernel332_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,305 行 · 第 1/5 页
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addss xmm5, xmm7 ;# xmm5=Fp mulss xmm7, [rsp + nb332_two] ;# two*Heps2 addss xmm7, xmm6 addss xmm7, xmm5 ;# xmm7=FF mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV xorps xmm4, xmm4 movss xmm4, [rsp + nb332_c12] mulps xmm7, xmm4 ;# fijR mulps xmm5, xmm4 ;# Vvdw12 addps xmm7, [rsp + nb332_fstmp] addps xmm5, [rsp + nb332_Vvdwtot] movaps [rsp + nb332_Vvdwtot], xmm5 xorps xmm1, xmm1 mulps xmm7, [rsp + nb332_tsc] mulps xmm7, xmm0 subps xmm1, xmm7 movaps xmm0, xmm1 movaps xmm2, xmm1 mulps xmm0, [rsp + nb332_dxOO] mulps xmm1, [rsp + nb332_dyOO] mulps xmm2, [rsp + nb332_dzOO] ;# initial update for j forces xorps xmm3, xmm3 xorps xmm4, xmm4 xorps xmm5, xmm5 addps xmm3, xmm0 addps xmm4, xmm1 addps xmm5, xmm2 movaps [rsp + nb332_fjxO], xmm3 movaps [rsp + nb332_fjyO], xmm4 movaps [rsp + nb332_fjzO], xmm5 addps xmm0, [rsp + nb332_fixO] addps xmm1, [rsp + nb332_fiyO] addps xmm2, [rsp + nb332_fizO] movaps [rsp + nb332_fixO], xmm0 movaps [rsp + nb332_fiyO], xmm1 movaps [rsp + nb332_fizO], xmm2 ;# done with i O Now do i H1 & H2 simultaneously first get i particle coords: movaps xmm0, [rsp + nb332_jxO] movaps xmm1, [rsp + nb332_jyO] movaps xmm2, [rsp + nb332_jzO] movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 subps xmm0, [rsp + nb332_ixH1] subps xmm1, [rsp + nb332_iyH1] subps xmm2, [rsp + nb332_izH1] subps xmm3, [rsp + nb332_ixH2] subps xmm4, [rsp + nb332_iyH2] subps xmm5, [rsp + nb332_izH2] movaps [rsp + nb332_dxH1O], xmm0 movaps [rsp + nb332_dyH1O], xmm1 movaps [rsp + nb332_dzH1O], xmm2 movaps [rsp + nb332_dxH2O], xmm3 movaps [rsp + nb332_dyH2O], xmm4 movaps [rsp + nb332_dzH2O], xmm5 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm0, xmm1 addps xmm4, xmm3 addps xmm0, xmm2 ;# have rsqH1 in xmm0 addps xmm4, xmm5 ;# have rsqH2 in xmm4 ;# start with H1, save H2 data movaps [rsp + nb332_rsqH2O], xmm4 ;# do invsqrt rsqrtps xmm1, xmm0 rsqrtps xmm5, xmm4 movaps xmm2, xmm1 movaps xmm6, xmm5 mulps xmm1, xmm1 mulps xmm5, xmm5 movaps xmm3, [rsp + nb332_three] movaps xmm7, xmm3 mulps xmm1, xmm0 mulps xmm5, xmm4 subps xmm3, xmm1 subps xmm7, xmm5 mulps xmm3, xmm2 mulps xmm7, xmm6 mulps xmm3, [rsp + nb332_half] ;# rinv H1 - j water mulps xmm7, [rsp + nb332_half] ;# rinv H2 - j water ;# start with H1, save H2 data movaps [rsp + nb332_rinvH2O], xmm7 movaps xmm1, xmm3 mulps xmm1, xmm0 ;# xmm1=r movaps xmm0, xmm3 ;# xmm0=rinv mulps xmm1, [rsp + nb332_tsc] movhlps xmm2, xmm1 cvttps2pi mm6, xmm1 cvttps2pi mm7, xmm2 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm2, mm7 movlhps xmm3, xmm2 subps xmm1, xmm3 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd ebx, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 ;# table indices in ebx,ecx,edx lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rbx*4] movlps xmm7, [rsi + rcx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rbx*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm7, [rsp + nb332_two] ;# two*Heps2 xorps xmm3, xmm3 ;# fetch charges to xmm3 (temporary) movss xmm3, [rsp + nb332_qqOH] movhps xmm3, [rsp + nb332_qqHH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm3 ;# vcoul=qq*VV mulps xmm3, xmm7 ;# fijC=FF*qq ;# at this point xmm5 contains vcoul and xmm3 fijC addps xmm5, [rsp + nb332_vctot] movaps [rsp + nb332_vctot], xmm5 xorps xmm1, xmm1 mulps xmm3, [rsp + nb332_tsc] mulps xmm3, xmm0 subps xmm1, xmm3 movaps xmm0, xmm1 movaps xmm2, xmm1 mulps xmm0, [rsp + nb332_dxH1O] mulps xmm1, [rsp + nb332_dyH1O] mulps xmm2, [rsp + nb332_dzH1O] ;# update forces H1 - j water movaps xmm3, [rsp + nb332_fjxO] movaps xmm4, [rsp + nb332_fjyO] movaps xmm5, [rsp + nb332_fjzO] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm5, xmm2 movaps [rsp + nb332_fjxO], xmm3 movaps [rsp + nb332_fjyO], xmm4 movaps [rsp + nb332_fjzO], xmm5 addps xmm0, [rsp + nb332_fixH1] addps xmm1, [rsp + nb332_fiyH1] addps xmm2, [rsp + nb332_fizH1] movaps [rsp + nb332_fixH1], xmm0 movaps [rsp + nb332_fiyH1], xmm1 movaps [rsp + nb332_fizH1], xmm2 ;# do table for H2 - j water interaction movaps xmm0, [rsp + nb332_rinvH2O] movaps xmm1, [rsp + nb332_rsqH2O] mulps xmm1, xmm0 ;# xmm0=rinv, xmm1=r mulps xmm1, [rsp + nb332_tsc] movhlps xmm2, xmm1 cvttps2pi mm6, xmm1 cvttps2pi mm7, xmm2 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm2, mm7 movlhps xmm3, xmm2 subps xmm1, xmm3 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd ebx, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 ;# table indices in ebx,ecx,edx lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rbx*4] movlps xmm7, [rsi + rcx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rbx*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm7, [rsp + nb332_two] ;# two*Heps2 xorps xmm3, xmm3 ;# fetch charges to xmm3 (temporary) movss xmm3, [rsp + nb332_qqOH] movhps xmm3, [rsp + nb332_qqHH] addps xmm7, xmm6 addps xmm7, xmm5 ;# xmm7=FF mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm3 ;# vcoul=qq*VV mulps xmm3, xmm7 ;# fijC=FF*qq ;# at this point xmm5 contains vcoul and xmm3 fijC addps xmm5, [rsp + nb332_vctot] movaps [rsp + nb332_vctot], xmm5 xorps xmm1, xmm1 mulps xmm3, [rsp + nb332_tsc] mulps xmm3, xmm0 subps xmm1, xmm3 movaps xmm0, xmm1 movaps xmm2, xmm1 mulps xmm0, [rsp + nb332_dxH2O] mulps xmm1, [rsp + nb332_dyH2O] mulps xmm2, [rsp + nb332_dzH2O] movaps xmm3, [rsp + nb332_fjxO] movaps xmm4, [rsp + nb332_fjyO] movaps xmm5, [rsp + nb332_fjzO] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm5, xmm2 mov rsi, [rbp + nb332_faction] movaps [rsp + nb332_fjxO], xmm3 movaps [rsp + nb332_fjyO], xmm4 movaps [rsp + nb332_fjzO], xmm5 addps xmm0, [rsp + nb332_fixH2] addps xmm1, [rsp + nb332_fiyH2] addps xmm2, [rsp + nb332_fizH2] movaps [rsp + nb332_fixH2], xmm0 movaps [rsp + nb332_fiyH2], xmm1 movaps [rsp + nb332_fizH2], xmm2 ;# update j water forces from local variables movlps xmm0, [rsi + rax*4] movlps xmm1, [rsi + rax*4 + 12] movhps xmm1, [rsi + rax*4 + 24] movaps xmm3, [rsp + nb332_fjxO] movaps xmm4, [rsp + nb332_fjyO] movaps xmm5, [rsp + nb332_fjzO] movaps xmm6, xmm5 movaps xmm7, xmm5 shufps xmm6, xmm6, 2 ;# 00000010 shufps xmm7, xmm7, 3 ;# 00000011 addss xmm5, [rsi + rax*4 + 8] addss xmm6, [rsi + rax*4 + 20] addss xmm7, [rsi + rax*4 + 32] movss [rsi + rax*4 + 8], xmm5 movss [rsi + rax*4 + 20], xmm6 movss [rsi + rax*4 + 32], xmm7 movaps xmm5, xmm3 unpcklps xmm3, xmm4 unpckhps xmm5, xmm4 addps xmm0, xmm3 addps xmm1, xmm5 movlps [rsi + rax*4], xmm0 movlps [rsi + rax*4 + 12], xmm1 movhps [rsi + rax*4 + 24], xmm1 dec dword ptr [rsp + nb332_innerk] jz .nb332_updateouterdata jmp .nb332_single_loop.nb332_updateouterdata: mov ecx, [rsp + nb332_ii3] mov rdi, [rbp + nb332_faction] mov rsi, [rbp + nb332_fshift] mov edx, [rsp + nb332_is3] ;# accumulate Oi forces in xmm0, xmm1, xmm2 movaps xmm0, [rsp + nb332_fixO] movaps xmm1, [rsp + nb332_fiyO] movaps xmm2, [rsp + nb332_fizO] 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, [rdi + rcx*4] movss xmm4, [rdi + rcx*4 + 4] movss xmm5, [rdi + rcx*4 + 8] subss xmm3, xmm0 subss xmm4, xmm1 subss xmm5, xmm2 movss [rdi + rcx*4], xmm3 movss [rdi + rcx*4 + 4], xmm4 movss [rdi + rcx*4 + 8], xmm5 ;# accumulate force in xmm6/xmm7 for fshift movaps xmm6, xmm0 movss xmm7, xmm2 movlhps xmm6, xmm1 shufps xmm6, xmm6, 8 ;# 00001000 ;# accumulate H1i forces in xmm0, xmm1, xmm2 movaps xmm0, [rsp + nb332_fixH1] movaps xmm1, [rsp + nb332_fiyH1] movaps xmm2, [rsp + nb332_fizH1] 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, [rdi + rcx*4 + 12] movss xmm4, [rdi + rcx*4 + 16] movss xmm5, [rdi + rcx*4 + 20] subss xmm3, xmm0 subss xmm4, xmm1 subss xmm5, xmm2 movss [rdi + rcx*4 + 12], xmm3 movss [rdi + rcx*4 + 16], xmm4 movss [rdi + rcx*4 + 20], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addss xmm7, xmm2 movlhps xmm0, xmm1 shufps xmm0, xmm0, 8 ;# 00001000 addps xmm6, xmm0 ;# accumulate H2i forces in xmm0, xmm1, xmm2 movaps xmm0, [rsp + nb332_fixH2] movaps xmm1, [rsp + nb332_fiyH2] movaps xmm2, [rsp + nb332_fizH2] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addps xmm0, xmm3 addps xmm1, xmm4 addps xmm2, xmm5 ;# sum is in 1/2 i 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, [rdi + rcx*4 + 24] movss xmm4, [rdi + rcx*4 + 28] movss xmm5, [rdi + rcx*4 + 32] subss xmm3, xmm0 subss xmm4, xmm1 subss xmm5, xmm2 movss [rdi + rcx*4 + 24], xmm3 movss [rdi + rcx*4 + 28], xmm4 movss [rdi + rcx*4 + 32], xmm5 ;# accumulate force in xmm6/xmm7 for fshift addss xmm7, xmm2 movlhps xmm0, xmm1 shufps xmm0, xmm0, 8 ;# 00001000 addps xmm6, xmm0 ;# increment fshift force movlps xmm3, [rsi + rdx*4] movss xmm4, [rsi + rdx*4 + 8] subps xmm3, xmm6 subss xmm4, xmm7 movlps [rsi + rdx*4], xmm3 movss [rsi + rdx*4 + 8], xmm4 ;# get n from stack mov esi, [rsp + nb332_n] ;# get group index for i particle mov rdx, [rbp + nb332_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [rsp + nb332_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 rax, [rbp + nb332_Vc] addss xmm7, [rax + rdx*4] ;# move back to mem movss [rax + rdx*4], xmm7 ;# accumulate total lj energy and⌨️ 快捷键说明
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