nb_kernel410_ia32_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,532 行 · 第 1/3 页
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movd eax, mm0 movd ebx, mm1 mov edi, [ebp + nb410_faction] mulpd xmm0, xmm4 mulpd xmm1, xmm4 mulpd xmm2, xmm4 ;# xmm0-xmm2 contains tx-tz (partial force) ;# now update f_i movapd xmm3, [esp + nb410_fix] movapd xmm4, [esp + nb410_fiy] movapd xmm5, [esp + nb410_fiz] addpd xmm3, xmm0 addpd xmm4, xmm1 addpd xmm5, xmm2 movapd [esp + nb410_fix], xmm3 movapd [esp + nb410_fiy], xmm4 movapd [esp + nb410_fiz], xmm5 ;# the fj's - start by accumulating forces from memory movlpd xmm3, [edi + eax*8] movlpd xmm4, [edi + eax*8 + 8] movlpd xmm5, [edi + eax*8 + 16] movhpd xmm3, [edi + ebx*8] movhpd xmm4, [edi + ebx*8 + 8] movhpd xmm5, [edi + ebx*8 + 16] subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 movlpd [edi + eax*8], xmm3 movlpd [edi + eax*8 + 8], xmm4 movlpd [edi + eax*8 + 16], xmm5 movhpd [edi + ebx*8], xmm3 movhpd [edi + ebx*8 + 8], xmm4 movhpd [edi + ebx*8 + 16], xmm5 ;# should we do one more iteration? sub dword ptr [esp + nb410_innerk], 2 jl .nb410_checksingle jmp .nb410_unroll_loop.nb410_checksingle: mov edx, [esp + nb410_innerk] and edx, 1 jnz .nb410_dosingle jmp .nb410_updateouterdata.nb410_dosingle: mov esi, [ebp + nb410_charge] mov edx, [ebp + nb410_invsqrta] mov edi, [ebp + nb410_pos] mov ecx, [esp + nb410_innerjjnr] mov eax, [ecx] xorpd xmm6, xmm6 movapd xmm7, xmm6 movsd xmm7, [edx + eax*8] movlpd xmm6, [esi + eax*8] ;# xmm6(0) has the charge mulsd xmm7, [esp + nb410_isai] movapd [esp + nb410_isaprod], xmm7 movapd xmm1, xmm7 mulpd xmm1, [esp + nb410_gbtsc] movapd [esp + nb410_gbscale], xmm1 mulsd xmm7, [esp + nb410_iq] mulsd xmm6, xmm7 movapd [esp + nb410_qq], xmm6 movd mm0, eax ;# use mmx registers as temp storage mov esi, [ebp + nb410_type] mov eax, [esi + eax*4] mov esi, [ebp + nb410_vdwparam] shl eax, 1 mov edi, [esp + nb410_ntia] add eax, edi movlpd xmm6, [esi + eax*8] ;# c6a movhpd xmm6, [esi + eax*8 + 8] ;# c6a c12a xorpd xmm7, xmm7 movapd xmm4, xmm6 unpcklpd xmm4, xmm7 unpckhpd xmm6, xmm7 movd eax, mm0 movapd [esp + nb410_c6], xmm4 movapd [esp + nb410_c12], xmm6 mov esi, [ebp + nb410_pos] ;# base of pos[] movd mm2, eax lea eax, [eax + eax*2] ;# replace jnr with j3 ;# move coordinates to xmm0-xmm2 movlpd xmm0, [esi + eax*8] movlpd xmm1, [esi + eax*8 + 8] movlpd xmm2, [esi + eax*8 + 16] ;# move ix-iz to xmm4-xmm6 movapd xmm4, [esp + nb410_ix] movapd xmm5, [esp + nb410_iy] movapd xmm6, [esp + nb410_iz] ;# calc dr subsd xmm4, xmm0 subsd xmm5, xmm1 subsd xmm6, xmm2 ;# store dr movapd [esp + nb410_dx], xmm4 movapd [esp + nb410_dy], xmm5 movapd [esp + nb410_dz], xmm6 ;# square it mulsd xmm4,xmm4 mulsd xmm5,xmm5 mulsd xmm6,xmm6 addsd xmm4, xmm5 addsd xmm4, xmm6 ;# rsq in xmm4 cvtsd2ss xmm5, xmm4 rsqrtss xmm5, xmm5 cvtss2sd xmm2, xmm5 ;# lu in low xmm2 ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulsd xmm2, xmm2 ;# lu*lu movapd xmm1, [esp + nb410_three] mulsd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb410_half] subsd xmm1, xmm2 ;# 30-rsq*lu*lu mulsd xmm1, xmm5 mulsd xmm1, xmm0 ;# xmm0=iter1 of rinv (new lu) movapd xmm5, xmm1 ;# copy of lu mulsd xmm1, xmm1 ;# lu*lu movapd xmm2, [esp + nb410_three] mulsd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [esp + nb410_half] subsd xmm2, xmm1 ;# 30-rsq*lu*lu mulsd xmm2, xmm5 mulsd xmm0, xmm2 ;# xmm0=rinv mulsd xmm4, xmm0 ;# xmm4=r movapd [esp + nb410_r], xmm4 mulsd xmm4, [esp + nb410_gbscale] movd mm0, eax cvttsd2si eax, xmm4 ;# mm6 = lu idx cvtsi2sd xmm5, eax subsd xmm4, xmm5 movapd xmm1, xmm4 ;# xmm1=eps movapd xmm2, xmm1 mulsd xmm2, xmm2 ;# xmm2=eps2 shl eax, 2 ;# idx *= 4 mov esi, [ebp + nb410_GBtab] movapd xmm4, [esi + eax*8] ;# Y1 F1 xorpd xmm3, xmm3 movapd xmm5, xmm4 unpcklpd xmm4, xmm3 ;# Y1 unpckhpd xmm5, xmm3 ;# F1 movapd xmm6, [esi + eax*8 + 16] ;# G1 H1 xorpd xmm3, xmm3 movapd xmm7, xmm6 unpcklpd xmm6, xmm3 ;# G1 unpckhpd xmm7, xmm3 ;# H1 ;# coulomb table ready, in xmm4-xmm7 mulsd xmm6, xmm1 ;# xmm6=Geps mulsd xmm7, xmm2 ;# xmm7=Heps2 addsd xmm5, xmm6 addsd xmm5, xmm7 ;# xmm5=Fp mulsd xmm7, [esp + nb410_two] ;# two*Heps2 movapd xmm3, [esp + nb410_qq] addsd xmm7, xmm6 addsd xmm7, xmm5 ;# xmm7=FF mulsd xmm5, xmm1 ;# xmm5=eps*Fp addsd xmm5, xmm4 ;# xmm5=VV mulsd xmm5, xmm3 ;# vcoul=qq*VV mulsd xmm3, xmm7 ;# fijC=FF*qq ;# get jnr from regs movd ebx, mm2 mov esi, [ebp + nb410_dvda] ;# Calculate dVda xorpd xmm7, xmm7 mulsd xmm3, [esp + nb410_gbscale] movsd xmm6, xmm3 mulsd xmm6, [esp + nb410_r] addsd xmm6, xmm5 addsd xmm5, [esp + nb410_vctot] movsd [esp + nb410_vctot], xmm5 ;# xmm6=(vcoul+fijC*r) subpd xmm7, xmm7 movsd xmm6, xmm7 ;# update dvdasum addsd xmm7, [esp + nb410_dvdasum] movsd [esp + nb410_dvdasum], xmm7 ;# update j atoms dvdaj addsd xmm6, [esi + ebx*8] movsd [esi + ebx*8], xmm6 ;# L-J movapd xmm4, xmm0 mulsd xmm4, xmm0 ;# xmm4=rinvsq movapd xmm6, xmm4 mulsd xmm6, xmm4 mulsd xmm6, xmm4 ;# xmm6=rinvsix movapd xmm4, xmm6 mulsd xmm4, xmm4 ;# xmm4=rinvtwelve mulsd xmm6, [esp + nb410_c6] mulsd xmm4, [esp + nb410_c12] movapd xmm7, [esp + nb410_Vvdwtot] addsd xmm7, xmm4 mulsd xmm4, [esp + nb410_twelve] subsd xmm7, xmm6 mulsd xmm6, [esp + nb410_six] movlpd [esp + nb410_Vvdwtot], xmm7 subsd xmm4, xmm6 mulsd xmm4, xmm0 subsd xmm4, xmm3 mulsd xmm4, xmm0 movapd xmm0, [esp + nb410_dx] movapd xmm1, [esp + nb410_dy] movapd xmm2, [esp + nb410_dz] movd eax, mm0 mov edi, [ebp + nb410_faction] mulsd xmm0, xmm4 mulsd xmm1, xmm4 mulsd xmm2, xmm4 ;# xmm0-xmm2 contains tx-tz (partial force) ;# now update f_i movapd xmm3, [esp + nb410_fix] movapd xmm4, [esp + nb410_fiy] movapd xmm5, [esp + nb410_fiz] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movlpd [esp + nb410_fix], xmm3 movlpd [esp + nb410_fiy], xmm4 movlpd [esp + nb410_fiz], xmm5 ;# the fj's - start by accumulating forces from memory movlpd xmm3, [edi + eax*8] movlpd xmm4, [edi + eax*8 + 8] movlpd xmm5, [edi + eax*8 + 16] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 movlpd [edi + eax*8], xmm3 movlpd [edi + eax*8 + 8], xmm4 movlpd [edi + eax*8 + 16], xmm5 .nb410_updateouterdata: mov ecx, [esp + nb410_ii3] mov edi, [ebp + nb410_faction] mov esi, [ebp + nb410_fshift] mov edx, [esp + nb410_is3] ;# accumulate i forces in xmm0, xmm1, xmm2 movapd xmm0, [esp + nb410_fix] movapd xmm1, [esp + nb410_fiy] movapd xmm2, [esp + nb410_fiz] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 ;# increment i force movsd xmm3, [edi + ecx*8] movsd xmm4, [edi + ecx*8 + 8] movsd xmm5, [edi + ecx*8 + 16] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movsd [edi + ecx*8], xmm3 movsd [edi + ecx*8 + 8], xmm4 movsd [edi + ecx*8 + 16], xmm5 ;# increment fshift force movsd xmm3, [esi + edx*8] movsd xmm4, [esi + edx*8 + 8] movsd xmm5, [esi + edx*8 + 16] addsd xmm3, xmm0 addsd xmm4, xmm1 addsd xmm5, xmm2 movsd [esi + edx*8], xmm3 movsd [esi + edx*8 + 8], xmm4 movsd [esi + edx*8 + 16], xmm5 ;# get n from stack mov esi, [esp + nb410_n] ;# get group index for i particle mov edx, [ebp + nb410_gid] ;# base of gid[] mov edx, [edx + esi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movapd xmm7, [esp + nb410_vctot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb410_Vc] addsd xmm7, [eax + edx*8] ;# move back to mem movsd [eax + edx*8], xmm7 ;# accumulate total lj energy and update it movapd xmm7, [esp + nb410_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov eax, [ebp + nb410_Vvdw] addsd xmm7, [eax + edx*8] ;# move back to mem movsd [eax + edx*8], xmm7 ;# accumulate dVda and update it movapd xmm7, [esp + nb410_dvdasum] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now mov edx, [esp + nb410_ii] mov eax, [ebp + nb410_dvda] addsd xmm7, [eax + edx*8] movsd [eax + edx*8], xmm7 ;# finish if last mov ecx, [esp + nb410_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb410_outerend ;# not last, iterate outer loop once more! mov [esp + nb410_n], esi jmp .nb410_outer.nb410_outerend: ;# check if more outer neighborlists remain mov ecx, [esp + nb410_nri] ;# esi already loaded with n above sub ecx, esi jz .nb410_end ;# non-zero, do one more workunit jmp .nb410_threadloop.nb410_end: emms mov eax, [esp + nb410_nouter] mov ebx, [esp + nb410_ninner] mov ecx, [ebp + nb410_outeriter] mov edx, [ebp + nb410_inneriter] mov [ecx], eax mov [edx], ebx mov eax, [esp + nb410_salign] add esp, eax add esp, 496 pop edi pop esi pop edx pop ecx pop ebx pop eax leave ret.globl nb_kernel410nf_ia32_sse2.globl _nb_kernel410nf_ia32_sse2nb_kernel410nf_ia32_sse2: _nb_kernel410nf_ia32_sse2: .equiv nb410nf_p_nri, 8.equiv nb410nf_iinr, 12.equiv nb410nf_jindex, 16.equiv nb410nf_jjnr, 20.equiv nb410nf_shift, 24.equiv nb410nf_shiftvec, 28.equiv nb410nf_fshift, 32.equiv nb410nf_gid, 36.equiv nb410nf_pos, 40.equiv nb410nf_faction, 44.equiv nb410nf_charge, 48.equiv nb410nf_p_facel, 52.equiv nb410nf_argkrf, 56.equiv nb410nf_argcrf, 60.equiv nb410nf_Vc, 64.equiv nb410nf_type, 68.equiv nb410nf_p_ntype, 72.equiv nb410nf_vdwparam, 76.equiv nb410nf_Vvdw, 80.equiv nb410nf_p_tabscale, 84.equiv nb410nf_VFtab, 88.equiv nb410nf_invsqrta, 92.equiv nb410nf_dvda, 96.equiv nb410nf_p_gbtabscale, 100.equiv nb410nf_GBtab, 104.equiv nb410nf_p_nthreads, 108.equiv nb410nf_count, 112.equiv nb410nf_mtx, 116.equiv nb410nf_outeriter, 120.equiv nb410nf_inneriter, 124.equiv nb410nf_work, 128 ;# stack offsets for local variables ;# bottom of stack is cache-aligned for sse2 use .equiv nb410nf_ix, 0.equiv nb410nf_iy, 16.equiv nb410nf_iz, 32.equiv nb410nf_iq, 48.equiv nb410nf_two, 64.equiv nb410nf_gbtsc, 80.equiv nb410nf_qq, 96.equiv nb410nf_c6, 112.equiv nb410nf_c12, 128.equiv nb410nf_vctot, 144.equiv nb410nf_Vvdwtot, 160.equiv nb410nf_half, 176.equiv nb410nf_three, 192.equiv nb410nf_r, 208.equiv nb410nf_isai, 224.equiv nb410nf_isaprod, 240.equiv nb410nf_gbscale, 256.equiv nb410nf_ii, 272.equiv nb410nf_is3, 276.equiv nb410nf_ii3, 280.equiv nb410nf_ntia, 284.equiv nb410nf_innerjjnr, 288.equiv nb410nf_innerk, 292.equiv nb410nf_n, 296.equiv nb410nf_nn1, 300.equiv nb410nf_nri, 304.equiv nb410nf_facel, 312 ;# uses 8 bytes.equiv nb410nf_ntype, 320.equiv nb410nf_nouter, 324.equiv nb410nf_ninner, 328.equiv nb410nf_salign, 332 push ebp mov ebp,esp push eax push ebx push ecx push edx push esi push edi sub esp, 336 ;# local stack space mov eax, esp and eax, 0xf sub esp, eax mov [esp + nb410nf_salign], eax emms ;# Move args passed by reference to stack mov ecx, [ebp + nb410nf_p_nri] mov esi, [ebp + nb410nf_p_facel] mov edi, [ebp + nb410nf_p_ntype] mov ecx, [ecx] movsd xmm7, [esi] mov edi, [edi] mov [esp + nb410nf_nri], ecx movsd [esp + nb410nf_facel], xmm7 mov [esp + nb410nf_ntype], edi ;# zero iteration counters mov eax, 0 mov [esp + nb410nf_nouter], eax mov [esp + nb410nf_ninner], eax mov eax, [ebp + nb410nf_p_gbtabscale] movsd xmm5, [eax] shufpd xmm5, xmm5, 0 movapd [esp + nb410nf_gbtsc], xmm5 ;# create constant floating-point factors on stack mov eax, 0x00000000 ;# lower half of double 0.5 IEEE (hex) mov ebx, 0x3fe00000 mov [esp + nb410nf_half], eax mov [esp + nb410nf_half+4], ebx movsd xmm1, [esp + nb410nf_half] shufpd xmm1, xmm1, 0 ;# splat to all elements movapd xmm3, xmm1 addpd xmm3, xmm3 ;# 1.0 movapd xmm2, xmm3 addpd xmm2, xmm2 ;# 2.0 addpd xmm3, xmm2 ;# 3.0 movapd [esp + nb410nf_half], xmm1 movapd [esp + nb410nf_two], xmm2 movapd [esp + nb410nf_three], xmm3.nb410nf_threadloop: mov esi, [ebp + nb410nf_count] ;# pointer to sync counter mov eax, [esi]⌨️ 快捷键说明
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