nb_kernel234_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,212 行 · 第 1/5 页
S
2,212 行
mulps xmm5, [rsp + nb234_dzH2M] mulps xmm6, [rsp + nb234_dxMM] mulps xmm7, [rsp + nb234_dyMM] mulps xmm8, [rsp + nb234_dzMM] movaps xmm13, xmm0 movaps xmm14, xmm1 addps xmm11, xmm2 addps xmm0, [rsp + nb234_fixH1] addps xmm1, [rsp + nb234_fiyH1] addps xmm2, [rsp + nb234_fizH1] addps xmm13, xmm3 addps xmm14, xmm4 addps xmm11, xmm5 addps xmm3, [rsp + nb234_fixH2] addps xmm4, [rsp + nb234_fiyH2] addps xmm5, [rsp + nb234_fizH2] addps xmm13, xmm6 addps xmm14, xmm7 addps xmm11, xmm8 addps xmm6, [rsp + nb234_fixM] addps xmm7, [rsp + nb234_fiyM] addps xmm8, [rsp + nb234_fizM] movaps [rsp + nb234_fixH1], xmm0 movaps [rsp + nb234_fiyH1], xmm1 movaps [rsp + nb234_fizH1], xmm2 movaps [rsp + nb234_fixH2], xmm3 movaps [rsp + nb234_fiyH2], xmm4 movaps [rsp + nb234_fizH2], xmm5 movaps [rsp + nb234_fixM], xmm6 movaps [rsp + nb234_fiyM], xmm7 movaps [rsp + nb234_fizM], xmm8 ;# xmm0 = fMx ;# xmm1 = fMy ;# xmm2 = fMz movaps xmm0, xmm13 unpcklps xmm13, xmm14 unpckhps xmm0, xmm14 addps xmm9, xmm13 addps xmm10, xmm0 movhlps xmm12, xmm11 ;# fMzc fMzd movlps [rdi + rax*4 + 36], xmm9 movhps [rdi + rbx*4 + 36], xmm9 movlps [rdi + rcx*4 + 36], xmm10 movhps [rdi + rdx*4 + 36], xmm10 movss [rdi + rax*4 + 44], xmm11 movss [rdi + rcx*4 + 44], xmm12 shufps xmm11, xmm11, 1 shufps xmm12, xmm12, 1 movss [rdi + rbx*4 + 44], xmm11 movss [rdi + rdx*4 + 44], xmm12 ;# should we do one more iteration? sub dword ptr [rsp + nb234_innerk], 4 jl .nb234_single_check jmp .nb234_unroll_loop.nb234_single_check: add dword ptr [rsp + nb234_innerk], 4 jnz .nb234_single_loop jmp .nb234_updateouterdata.nb234_single_loop: mov rdx, [rsp + nb234_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] add qword ptr [rsp + nb234_innerjjnr], 4 mov rsi, [rbp + nb234_pos] lea rax, [rax + rax*2] ;# fetch j coordinates movlps xmm3, [rsi + rax*4] ;# Ox Oy movlps xmm4, [rsi + rax*4 + 16] ;# H1y H1z movlps xmm5, [rsi + rax*4 + 32] ;# H2z Mx movhps xmm3, [rsi + rax*4 + 8] ;# Ox Oy Oz H1x movhps xmm4, [rsi + rax*4 + 24] ;# H1y H1z H2x H2y movhps xmm5, [rsi + rax*4 + 40] ;# H2z Mx My Mz ;# transpose movaps xmm0, xmm4 movaps xmm1, xmm3 movaps xmm2, xmm4 movaps xmm6, xmm3 shufps xmm4, xmm5, 18 ;# (00010010) h2x - Mx - shufps xmm3, xmm0, 193 ;# (11000001) Oy - H1y - shufps xmm2, xmm5, 35 ;# (00100011) H2y - My - shufps xmm1, xmm0, 18 ;# (00010010) Oz - H1z - ;# xmm6: Ox - - H1x xmm5: H2z - - Mz shufps xmm6, xmm4, 140 ;# (10001100) Ox H1x H2x Mx shufps xmm3, xmm2, 136 ;# (10001000) Oy H1y H2y My shufps xmm1, xmm5, 200 ;# (11001000) Oz H1z H2z Mz ;# store all j coordinates in jO movaps [rsp + nb234_jxO], xmm6 movaps [rsp + nb234_jyO], xmm3 movaps [rsp + nb234_jzO], xmm1 movaps xmm0, xmm6 ;# jxO movaps xmm2, xmm1 ;# jzO movaps xmm1, xmm3 ;# jyO movaps xmm4, xmm3 ;# jyO movaps xmm3, xmm6 ;# jxO movaps xmm5, xmm2 ;# jzO ;# do O and M in parallel subps xmm0, [rsp + nb234_ixO] subps xmm1, [rsp + nb234_iyO] subps xmm2, [rsp + nb234_izO] subps xmm3, [rsp + nb234_ixM] subps xmm4, [rsp + nb234_iyM] subps xmm5, [rsp + nb234_izM] movaps [rsp + nb234_dxOO], xmm0 movaps [rsp + nb234_dyOO], xmm1 movaps [rsp + nb234_dzOO], xmm2 movaps [rsp + nb234_dxMM], xmm3 movaps [rsp + nb234_dyMM], xmm4 movaps [rsp + nb234_dzMM], xmm5 mulps xmm0, xmm0 mulps xmm1, xmm1 mulps xmm2, xmm2 addps xmm0, xmm1 addps xmm0, xmm2 ;# have rsq in xmm0 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm4, xmm3 addps xmm4, xmm5 ;# have rsq in xmm4 ;# Save data movaps [rsp + nb234_rsqOO], xmm0 movaps [rsp + nb234_rsqMM], xmm4 ;# do 1/x for O rsqrtps xmm1, xmm0 movaps xmm2, xmm1 mulps xmm1, xmm1 movaps xmm3, [rsp + nb234_three] mulps xmm1, xmm0 ;# rsq*lu*lu subps xmm3, xmm1 ;# constant 30-rsq*lu*lu mulps xmm3, xmm2 ;# lu*(3-rsq*lu*lu) mulps xmm3, [rsp + nb234_half] movaps [rsp + nb234_rinvOO], xmm3 ;# rinvH2 ;# 1/sqrt(x) for M rsqrtps xmm5, xmm4 movaps xmm6, xmm5 mulps xmm5, xmm5 movaps xmm7, [rsp + nb234_three] mulps xmm5, xmm4 subps xmm7, xmm5 mulps xmm7, xmm6 mulps xmm7, [rsp + nb234_half] ;# rinv iH1 - j water movaps [rsp + nb234_rinvMM], xmm7 ;# LJ table interaction movaps xmm0, [rsp + nb234_rinvOO] movss xmm1, xmm0 mulss xmm1, [rsp + nb234_rsqOO] ;# xmm1=r mulss xmm1, [rsp + nb234_tsc] cvttps2pi mm6, xmm1 cvtpi2ps xmm3, mm6 subss xmm1, xmm3 ;# xmm1=eps movss xmm2, xmm1 mulss xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 3 mov rsi, [rbp + nb234_VFtab] movd r8d, mm6 ;# dispersion movlps xmm5, [rsi + r8*4] movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [rsi + r8*4 + 8] movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# dispersion table ready, in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 addss xmm5, xmm7 ;# xmm5=Fp mulss xmm7, [rsp + nb234_two] ;# two*Heps2 addss xmm7, xmm6 addss xmm7, xmm5 ;# xmm7=FF mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV movss xmm4, [rsp + nb234_c6] mulss xmm7, xmm4 ;# fijD mulss xmm5, xmm4 ;# Vvdw6 xorps xmm3, xmm3 mulps xmm7, [rsp + nb234_tsc] subss xmm3, xmm7 movss [rsp + nb234_fstmp], xmm3 addss xmm5, [rsp + nb234_Vvdwtot] movss [rsp + nb234_Vvdwtot], xmm5 ;# repulsion movlps xmm5, [rsi + r8*4 + 16] movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# constant 10001000 shufps xmm5, xmm7, 221 ;# constant 11011101 movlps xmm7, [rsi + r8*4 + 24] movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# constant 10001000 shufps xmm7, xmm3, 221 ;# constant 11011101 ;# table ready, in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 addss xmm5, xmm7 ;# xmm5=Fp mulss xmm7, [rsp + nb234_two] ;# two*Heps2 addss xmm7, xmm6 addss xmm7, xmm5 ;# xmm7=FF mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV movss xmm4, [rsp + nb234_c12] mulss xmm7, xmm4 ;# fijR mulss xmm5, xmm4 ;# Vvdw12 movaps xmm3, [rsp + nb234_fstmp] mulss xmm7, [rsp + nb234_tsc] subss xmm3, xmm7 addss xmm5, [rsp + nb234_Vvdwtot] movss [rsp + nb234_Vvdwtot], xmm5 mulss xmm0, xmm3 movaps xmm1, xmm0 movaps xmm2, xmm0 mulss xmm0, [rsp + nb234_dxOO] mulss xmm1, [rsp + nb234_dyOO] mulss xmm2, [rsp + nb234_dzOO] xorps xmm3, xmm3 xorps xmm4, xmm4 xorps xmm5, xmm5 addss xmm3, xmm0 addss xmm4, xmm1 addss xmm5, xmm2 movaps [rsp + nb234_fjxO], xmm3 movaps [rsp + nb234_fjyO], xmm4 movaps [rsp + nb234_fjzO], xmm5 addss xmm0, [rsp + nb234_fixO] addss xmm1, [rsp + nb234_fiyO] addss xmm2, [rsp + nb234_fizO] movss [rsp + nb234_fixO], xmm0 movss [rsp + nb234_fiyO], xmm1 movss [rsp + nb234_fizO], xmm2 ;# do M coulomb interaction movaps xmm0, [rsp + nb234_rinvMM] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [rsp + nb234_krf] mulps xmm0, xmm0 ;# xmm0=rinvsq ;# fetch charges to xmm3 (temporary) xorps xmm3, xmm3 movss xmm3, [rsp + nb234_qqMH] movhps xmm3, [rsp + nb234_qqMM] shufps xmm3, xmm3, 193 ;# constant 11000001 mulps xmm5, [rsp + nb234_rsqMM] ;# xmm5=krsq movaps xmm6, xmm5 addps xmm6, xmm7 ;# xmm6=rinv+ krsq subps xmm6, [rsp + nb234_crf] mulps xmm6, xmm3 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulps xmm5, [rsp + nb234_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, xmm3 ;# xmm7 = coul part of fscal addps xmm6, [rsp + nb234_vctot] movaps [rsp + nb234_vctot], xmm6 mulps xmm0, xmm7 movaps xmm1, xmm0 movaps xmm2, xmm0 mulps xmm0, [rsp + nb234_dxMM] mulps xmm1, [rsp + nb234_dyMM] mulps xmm2, [rsp + nb234_dzMM] ;# update forces M - j water movaps xmm3, [rsp + nb234_fjxO] movaps xmm4, [rsp + nb234_fjyO] movaps xmm5, [rsp + nb234_fjzO] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm5, xmm2 movaps [rsp + nb234_fjxO], xmm3 movaps [rsp + nb234_fjyO], xmm4 movaps [rsp + nb234_fjzO], xmm5 addps xmm0, [rsp + nb234_fixM] addps xmm1, [rsp + nb234_fiyM] addps xmm2, [rsp + nb234_fizM] movaps [rsp + nb234_fixM], xmm0 movaps [rsp + nb234_fiyM], xmm1 movaps [rsp + nb234_fizM], xmm2 ;# i H1 & H2 simultaneously first get i particle coords: movaps xmm0, [rsp + nb234_jxO] movaps xmm1, [rsp + nb234_jyO] movaps xmm2, [rsp + nb234_jzO] movaps xmm3, xmm0 movaps xmm4, xmm1 movaps xmm5, xmm2 subps xmm0, [rsp + nb234_ixH1] subps xmm1, [rsp + nb234_iyH1] subps xmm2, [rsp + nb234_izH1] subps xmm3, [rsp + nb234_ixH2] subps xmm4, [rsp + nb234_iyH2] subps xmm5, [rsp + nb234_izH2] movaps [rsp + nb234_dxH1H1], xmm0 movaps [rsp + nb234_dyH1H1], xmm1 movaps [rsp + nb234_dzH1H1], xmm2 movaps [rsp + nb234_dxH2H2], xmm3 movaps [rsp + nb234_dyH2H2], xmm4 movaps [rsp + nb234_dzH2H2], 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 movaps [rsp + nb234_rsqH1H1], xmm0 movaps [rsp + nb234_rsqH2H2], xmm4 ;# start doing invsqrt use rsq values in xmm0, xmm4 rsqrtps xmm1, xmm0 rsqrtps xmm5, xmm4 movaps xmm2, xmm1 movaps xmm6, xmm5 mulps xmm1, xmm1 mulps xmm5, xmm5 movaps xmm3, [rsp + nb234_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 + nb234_half] ;# rinvH1H1 mulps xmm7, [rsp + nb234_half] ;# rinvH2H2 movaps [rsp + nb234_rinvH1H1], xmm3 movaps [rsp + nb234_rinvH2H2], xmm7 ;# Do H1 coulomb interaction movaps xmm0, [rsp + nb234_rinvH1H1] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [rsp + nb234_krf] mulps xmm0, xmm0 ;# xmm0=rinvsq ;# fetch charges to xmm3 (temporary) xorps xmm3, xmm3 movss xmm3, [rsp + nb234_qqHH] movhps xmm3, [rsp + nb234_qqMH] shufps xmm3, xmm3, 193 ;# constant 11000001 mulps xmm5, [rsp + nb234_rsqH1H1] ;# xmm5=krsq movaps xmm6, xmm5 addps xmm6, xmm7 ;# xmm6=rinv+ krsq subps xmm6, [rsp + nb234_crf] mulps xmm6, xmm3 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulps xmm5, [rsp + nb234_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, xmm3 ;# xmm7 = coul part of fscal addps xmm6, [rsp + nb234_vctot] movaps [rsp + nb234_vctot], xmm6 mulps xmm0, xmm7 movaps xmm1, xmm0 movaps xmm2, xmm0 mulps xmm0, [rsp + nb234_dxH1H1] mulps xmm1, [rsp + nb234_dyH1H1] mulps xmm2, [rsp + nb234_dzH1H1] ;# update forces H1 - j water movaps xmm3, [rsp + nb234_fjxO] movaps xmm4, [rsp + nb234_fjyO] movaps xmm5, [rsp + nb234_fjzO] addps xmm3, xmm0 addps xmm4, xmm1 addps xmm5, xmm2 movaps [rsp + nb234_fjxO], xmm3 movaps [rsp + nb234_fjyO], xmm4 movaps [rsp + nb234_fjzO], xmm5 addps xmm0, [rsp + nb234_fixH1] addps xmm1, [rsp + nb234_fiyH1] addps xmm2, [rsp + nb234_fizH1] movaps [rsp + nb234_fixH1], xmm0 movaps [rsp + nb234_fiyH1], xmm1 movaps [rsp + nb234_fizH1], xmm2 ;# H2 Coulomb movaps xmm0, [rsp + nb234_rinvH2H2] movaps xmm7, xmm0 ;# xmm7=rinv movaps xmm5, [rsp + nb234_krf] mulps xmm0, xmm0 ;# xmm0=rinvsq ;# fetch charges to xmm3 (temporary) xorps xmm3, xmm3 movss xmm3, [rsp + nb234_qqHH] movhps xmm3, [rsp + nb234_qqMH] shufps xmm3, xmm3, 193 ;# constant 11000001 mulps xmm5, [rsp + nb234_rsqH2H2] ;# xmm5=krsq movaps xmm6, xmm5 addps xmm6, xmm7 ;# xmm6=rinv+ krsq subps xmm6, [rsp + nb234_crf] mulps xmm6, xmm3 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulps xmm5, [rsp + nb234_two] subps xmm7, xmm5 ;# xmm7=rinv-2*krsq mulps xmm7, xmm3 ;# xmm7 = coul part of fscal addps xmm6, [rsp + nb234_vctot] ;# local vctot summation variable movaps [rsp + nb234_vctot], xmm6 mulps xmm0, xmm7 movaps xmm1, xmm0 movaps xmm2, xmm0 mulps xmm0, [rsp + nb234_dxH2H2] mulps xmm1, [rsp + nb234_dyH2H2] mulps xmm2, [rsp + nb234_dzH2H2]⌨️ 快捷键说明
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