nb_kernel030_x86_64_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,306 行 · 第 1/3 页
S
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;# ebx contains number of outer iterations add ebx, [rsp + nb030nf_nouter] mov [rsp + nb030nf_nouter], ebx.nb030nf_outer: mov rax, [rsp + nb030nf_shift] ;# rax = pointer into shift[] mov ebx, [rax + rsi*4] ;# rbx=shift[n] lea rbx, [rbx + rbx*2] ;# rbx=3*is mov rax, [rsp + nb030nf_shiftvec] ;# rax = base of shiftvec[] movsd xmm0, [rax + rbx*8] movsd xmm1, [rax + rbx*8 + 8] movsd xmm2, [rax + rbx*8 + 16] mov rcx, [rsp + nb030nf_iinr] ;# rcx = pointer into iinr[] mov ebx, [rcx+rsi*4] ;# ebx =ii mov rdx, [rbp + nb030nf_type] mov edx, [rdx + rbx*4] imul edx, [rsp + nb030nf_ntype] shl edx, 1 mov [rsp + nb030nf_ntia], edx lea rbx, [rbx + rbx*2] ;# rbx = 3*ii=ii3 mov rax, [rbp + nb030nf_pos] ;# rax = base of pos[] addsd xmm0, [rax + rbx*8] addsd xmm1, [rax + rbx*8 + 8] addsd xmm2, [rax + rbx*8 + 16] shufpd xmm0, xmm0, 0 shufpd xmm1, xmm1, 0 shufpd xmm2, xmm2, 0 movapd [rsp + nb030nf_ix], xmm0 movapd [rsp + nb030nf_iy], xmm1 movapd [rsp + nb030nf_iz], xmm2 mov [rsp + nb030nf_ii3], ebx ;# clear tot potential xorpd xmm4, xmm4 movapd [rsp + nb030nf_Vvdwtot], xmm4 mov rax, [rsp + nb030nf_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 + nb030nf_pos] mov rax, [rsp + nb030nf_jjnr] shl ecx, 2 add rax, rcx mov [rsp + nb030nf_innerjjnr], rax ;# pointer to jjnr[nj0] mov ecx, edx sub edx, 2 add ecx, [rsp + nb030nf_ninner] mov [rsp + nb030nf_ninner], ecx add edx, 0 mov [rsp + nb030nf_innerk], edx ;# number of innerloop atoms jge .nb030nf_unroll_loop jmp .nb030nf_checksingle.nb030nf_unroll_loop: ;# twice unrolled innerloop here mov rdx, [rsp + nb030nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] mov ebx, [rdx + 4] add qword ptr [rsp + nb030nf_innerjjnr], 8 ;# advance pointer (unrolled 2) movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx mov rsi, [rbp + nb030nf_type] mov eax, [rsi + rax*4] mov ebx, [rsi + rbx*4] mov rsi, [rbp + nb030nf_vdwparam] shl eax, 1 shl ebx, 1 mov edi, [rsp + nb030nf_ntia] add eax, edi add ebx, edi movlpd xmm6, [rsi + rax*8] ;# c6a movlpd xmm7, [rsi + rbx*8] ;# c6b movhpd xmm6, [rsi + rax*8 + 8] ;# c6a c12a movhpd xmm7, [rsi + rbx*8 + 8] ;# c6b c12b movapd xmm4, xmm6 unpcklpd xmm4, xmm7 unpckhpd xmm6, xmm7 movd eax, mm0 movd ebx, mm1 movapd [rsp + nb030nf_c6], xmm4 movapd [rsp + nb030nf_c12], xmm6 mov rsi, [rbp + nb030nf_pos] ;# base of pos[] lea rax, [rax + rax*2] ;# replace jnr with j3 lea rbx, [rbx + rbx*2] ;# move two coordinates to xmm0-xmm2 movlpd xmm0, [rsi + rax*8] movlpd xmm1, [rsi + rax*8 + 8] movlpd xmm2, [rsi + rax*8 + 16] movhpd xmm0, [rsi + rbx*8] movhpd xmm1, [rsi + rbx*8 + 8] movhpd xmm2, [rsi + rbx*8 + 16] ;# move nb030nf_ix-iz to xmm4-xmm6 movapd xmm4, [rsp + nb030nf_ix] movapd xmm5, [rsp + nb030nf_iy] movapd xmm6, [rsp + nb030nf_iz] ;# calc dr subpd xmm4, xmm0 subpd xmm5, xmm1 subpd xmm6, xmm2 ;# square it mulpd xmm4,xmm4 mulpd xmm5,xmm5 mulpd xmm6,xmm6 addpd xmm4, xmm5 addpd xmm4, xmm6 ;# rsq in xmm4 cvtpd2ps xmm5, xmm4 rsqrtps xmm5, xmm5 cvtps2pd xmm2, xmm5 ;# lu in low xmm2 ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulpd xmm2, xmm2 ;# lu*lu movapd xmm1, [rsp + nb030nf_three] mulpd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb030nf_half] subpd xmm1, xmm2 ;# 30-rsq*lu*lu mulpd xmm1, xmm5 mulpd xmm1, xmm0 ;# xmm0=iter1 of rinv (new lu) movapd xmm5, xmm1 ;# copy of lu mulpd xmm1, xmm1 ;# lu*lu movapd xmm2, [rsp + nb030nf_three] mulpd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb030nf_half] subpd xmm2, xmm1 ;# 30-rsq*lu*lu mulpd xmm2, xmm5 mulpd xmm0, xmm2 ;# xmm0=iter2 of rinv (new lu) mulpd xmm4, xmm0 ;# xmm4=r mulpd xmm4, [rsp + nb030nf_tsc] cvttpd2pi mm6, xmm4 ;# mm6 = lu idx cvtpi2pd xmm5, mm6 subpd xmm4, xmm5 movapd xmm1, xmm4 ;# xmm1=eps movapd xmm2, xmm1 mulpd xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 3 ;# idx *= 8 movd mm0, eax movd mm1, ebx mov rsi, [rbp + nb030nf_VFtab] movd eax, mm6 psrlq mm6, 32 movd ebx, mm6 ;# dispersion movapd xmm4, [rsi + rax*8] ;# Y1 F1 movapd xmm3, [rsi + rbx*8] ;# Y2 F2 movapd xmm5, xmm4 unpcklpd xmm4, xmm3 ;# Y1 Y2 unpckhpd xmm5, xmm3 ;# F1 F2 movapd xmm6, [rsi + rax*8 + 16] ;# G1 H1 movapd xmm3, [rsi + rbx*8 + 16] ;# G2 H2 movapd xmm7, xmm6 unpcklpd xmm6, xmm3 ;# G1 G2 unpckhpd xmm7, xmm3 ;# H1 H2 ;# dispersion table ready, in xmm4-xmm7 mulpd xmm6, xmm1 ;# xmm6=Geps mulpd xmm7, xmm2 ;# xmm7=Heps2 addpd xmm5, xmm6 addpd xmm5, xmm7 ;# xmm5=Fp mulpd xmm5, xmm1 ;# xmm5=eps*Fp addpd xmm5, xmm4 ;# xmm5=VV mulpd xmm5, [rsp + nb030nf_c6] ;# Vvdw6 ;# Update Vvdwtot directly addpd xmm5, [rsp + nb030nf_Vvdwtot] movapd [rsp + nb030nf_Vvdwtot], xmm5 ;# repulsion movapd xmm4, [rsi + rax*8 + 32] ;# Y1 F1 movapd xmm3, [rsi + rbx*8 + 32] ;# Y2 F2 movapd xmm5, xmm4 unpcklpd xmm4, xmm3 ;# Y1 Y2 unpckhpd xmm5, xmm3 ;# F1 F2 movapd xmm6, [rsi + rax*8 + 48] ;# G1 H1 movapd xmm3, [rsi + rbx*8 + 48] ;# G2 H2 movapd xmm7, xmm6 unpcklpd xmm6, xmm3 ;# G1 G2 unpckhpd xmm7, xmm3 ;# H1 H2 ;# table ready, in xmm4-xmm7 mulpd xmm6, xmm1 ;# xmm6=Geps mulpd xmm7, xmm2 ;# xmm7=Heps2 addpd xmm5, xmm6 addpd xmm5, xmm7 ;# xmm5=Fp mulpd xmm5, xmm1 ;# xmm5=eps*Fp addpd xmm5, xmm4 ;# xmm5=VV mulpd xmm5, [rsp + nb030nf_c12] addpd xmm5, [rsp + nb030nf_Vvdwtot] movapd [rsp + nb030nf_Vvdwtot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb030nf_innerk], 2 jl .nb030nf_checksingle jmp .nb030nf_unroll_loop.nb030nf_checksingle: mov edx, [rsp + nb030nf_innerk] and edx, 1 jnz .nb030nf_dosingle jmp .nb030nf_updateouterdata.nb030nf_dosingle: mov rdx, [rsp + nb030nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] movd mm0, eax ;# use mmx registers as temp storage mov rsi, [rbp + nb030nf_type] mov eax, [rsi + rax*4] mov rsi, [rbp + nb030nf_vdwparam] shl eax, 1 mov edi, [rsp + nb030nf_ntia] add eax, edi movlpd xmm6, [rsi + rax*8] ;# c6a movhpd xmm6, [rsi + rax*8 + 8] ;# c6a c12a xorpd xmm7, xmm7 movapd xmm4, xmm6 unpcklpd xmm4, xmm7 unpckhpd xmm6, xmm7 movd eax, mm0 movapd [rsp + nb030nf_c6], xmm4 movapd [rsp + nb030nf_c12], xmm6 mov rsi, [rbp + nb030nf_pos] ;# base of pos[] lea rax, [rax + rax*2] ;# replace jnr with j3 ;# move coordinates to xmm0-xmm2 movlpd xmm0, [rsi + rax*8] movlpd xmm1, [rsi + rax*8 + 8] movlpd xmm2, [rsi + rax*8 + 16] ;# move nb030nf_ix-iz to xmm4-xmm6 movapd xmm4, [rsp + nb030nf_ix] movapd xmm5, [rsp + nb030nf_iy] movapd xmm6, [rsp + nb030nf_iz] ;# calc dr subsd xmm4, xmm0 subsd xmm5, xmm1 subsd xmm6, xmm2 ;# 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, [rsp + nb030nf_three] mulsd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb030nf_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, [rsp + nb030nf_three] mulsd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb030nf_half] subsd xmm2, xmm1 ;# 30-rsq*lu*lu mulsd xmm2, xmm5 mulsd xmm0, xmm2 ;# xmm0=iter2 of rinv (new lu) mulsd xmm4, xmm0 ;# xmm4=r mulsd xmm4, [rsp + nb030nf_tsc] 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, 3 mov rsi, [rbp + nb030nf_VFtab] ;# dispersion movapd xmm4, [rsi + rax*8] ;# Y1 F1 xorpd xmm3, xmm3 movapd xmm5, xmm4 unpcklpd xmm4, xmm3 ;# Y1 unpckhpd xmm5, xmm3 ;# F1 movapd xmm6, [rsi + rax*8 + 16] ;# G1 H1 xorpd xmm3, xmm3 movapd xmm7, xmm6 unpcklpd xmm6, xmm3 ;# G1 unpckhpd xmm7, xmm3 ;# H1 ;# dispersion table ready, in xmm4-xmm7 mulsd xmm6, xmm1 ;# xmm6=Geps mulsd xmm7, xmm2 ;# xmm7=Heps2 addsd xmm5, xmm6 addsd xmm5, xmm7 ;# xmm5=Fp mulsd xmm5, xmm1 ;# xmm5=eps*Fp addsd xmm5, xmm4 ;# xmm5=VV mulsd xmm5, [rsp + nb030nf_c6];# Vvdw6 ;# Update Vvdwtot directly addsd xmm5, [rsp + nb030nf_Vvdwtot] movlpd [rsp + nb030nf_Vvdwtot], xmm5 ;# repulsion movapd xmm4, [rsi + rax*8 + 32] ;# Y1 F1 xorpd xmm3,xmm3 movapd xmm5, xmm4 unpcklpd xmm4, xmm3 ;# Y1 unpckhpd xmm5, xmm3 ;# F1 movapd xmm6, [rsi + rax*8 + 48] ;# G1 H1 xorpd xmm3, xmm3 movapd xmm7, xmm6 unpcklpd xmm6, xmm3 ;# G1 unpckhpd xmm7, xmm3 ;# H1 ;# table ready, in xmm4-xmm7 mulsd xmm6, xmm1 ;# xmm6=Geps mulsd xmm7, xmm2 ;# xmm7=Heps2 addsd xmm5, xmm6 addsd xmm5, xmm7 ;# xmm5=Fp mulsd xmm5, xmm1 ;# xmm5=eps*Fp addsd xmm5, xmm4 ;# xmm5=VV mulsd xmm5, [rsp + nb030nf_c12] addsd xmm5, [rsp + nb030nf_Vvdwtot] movlpd [rsp + nb030nf_Vvdwtot], xmm5.nb030nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb030nf_n] ;# get group index for i particle mov rdx, [rbp + nb030nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total lj energy and update it movapd xmm7, [rsp + nb030nf_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov rax, [rbp + nb030nf_Vvdw] addsd xmm7, [rax + rdx*8] ;# move back to mem movsd [rax + rdx*8], xmm7 ;# finish if last mov ecx, [rsp + nb030nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb030nf_outerend ;# not last, iterate outer loop once more! mov [rsp + nb030nf_n], esi jmp .nb030nf_outer.nb030nf_outerend: ;# check if more outer neighborlists remain mov ecx, [rsp + nb030nf_nri] ;# esi already loaded with n above sub ecx, esi jz .nb030nf_end ;# non-zero, do one more workunit jmp .nb030nf_threadloop.nb030nf_end: mov eax, [rsp + nb030nf_nouter] mov ebx, [rsp + nb030nf_ninner] mov rcx, [rbp + nb030nf_outeriter] mov rdx, [rbp + nb030nf_inneriter] mov [rcx], eax mov [rdx], ebx add rsp, 248 emms pop r15 pop r14 pop r13 pop r12 pop rbx pop rbp ret⌨️ 快捷键说明
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