nb_kernel201_x86_64_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,738 行 · 第 1/4 页
S
1,738 行
mov [rsp + nb201nf_innerk], edx ;# number of innerloop atoms jge .nb201nf_unroll_loop jmp .nb201nf_checksingle.nb201nf_unroll_loop: ;# twice unrolled innerloop here mov rdx, [rsp + nb201nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] mov ebx, [rdx + 4] add qword ptr [rsp + nb201nf_innerjjnr], 8 ;# advance pointer (unrolled 2) mov rsi, [rbp + nb201nf_charge] ;# base of charge[] movlpd xmm3, [rsi + rax*8] movhpd xmm3, [rsi + rbx*8] movapd xmm4, xmm3 mulpd xmm3, [rsp + nb201nf_iqO] mulpd xmm4, [rsp + nb201nf_iqH] movapd [rsp + nb201nf_qqO], xmm3 movapd [rsp + nb201nf_qqH], xmm4 mov rsi, [rbp + nb201nf_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 ixO-izO to xmm4-xmm6 movapd xmm4, [rsp + nb201nf_ixO] movapd xmm5, [rsp + nb201nf_iyO] movapd xmm6, [rsp + nb201nf_izO] ;# 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 movapd xmm7, xmm4 ;# rsqO in xmm7 ;# move ixH1-izH1 to xmm4-xmm6 movapd xmm4, [rsp + nb201nf_ixH1] movapd xmm5, [rsp + nb201nf_iyH1] movapd xmm6, [rsp + nb201nf_izH1] ;# calc dr subpd xmm4, xmm0 subpd xmm5, xmm1 subpd xmm6, xmm2 ;# square it mulpd xmm4,xmm4 mulpd xmm5,xmm5 mulpd xmm6,xmm6 addpd xmm6, xmm5 addpd xmm6, xmm4 ;# rsqH1 in xmm6 ;# move ixH2-izH2 to xmm3-xmm5 movapd xmm3, [rsp + nb201nf_ixH2] movapd xmm4, [rsp + nb201nf_iyH2] movapd xmm5, [rsp + nb201nf_izH2] ;# calc dr subpd xmm3, xmm0 subpd xmm4, xmm1 subpd xmm5, xmm2 ;# square it mulpd xmm3,xmm3 mulpd xmm4,xmm4 mulpd xmm5,xmm5 addpd xmm5, xmm4 addpd xmm5, xmm3 ;# rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 movapd xmm0, xmm5 movapd xmm1, xmm6 movapd xmm2, xmm7 mulpd xmm0, [rsp + nb201nf_krf] mulpd xmm1, [rsp + nb201nf_krf] mulpd xmm2, [rsp + nb201nf_krf] movapd [rsp + nb201nf_krsqH2], xmm0 movapd [rsp + nb201nf_krsqH1], xmm1 movapd [rsp + nb201nf_krsqO], xmm2 ;# start with rsqO - put seed in xmm2 cvtpd2ps xmm2, xmm7 rsqrtps xmm2, xmm2 cvtps2pd xmm2, xmm2 movapd xmm3, xmm2 mulpd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulpd xmm2, xmm7 ;# rsq*lu*lu subpd xmm4, xmm2 ;# 30-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulpd xmm4, xmm4 ;# lu*lu mulpd xmm7, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subpd xmm4, xmm7 ;# 3-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm7, xmm4 ;# rinvO in xmm7 ;# rsqH1 - seed in xmm2 cvtpd2ps xmm2, xmm6 rsqrtps xmm2, xmm2 cvtps2pd xmm2, xmm2 movapd xmm3, xmm2 mulpd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulpd xmm2, xmm6 ;# rsq*lu*lu subpd xmm4, xmm2 ;# 30-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulpd xmm4, xmm4 ;# lu*lu mulpd xmm6, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subpd xmm4, xmm6 ;# 3-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm6, xmm4 ;# rinvH1 in xmm6 ;# rsqH2 - seed in xmm2 cvtpd2ps xmm2, xmm5 rsqrtps xmm2, xmm2 cvtps2pd xmm2, xmm2 movapd xmm3, xmm2 mulpd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulpd xmm2, xmm5 ;# rsq*lu*lu subpd xmm4, xmm2 ;# 30-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulpd xmm4, xmm4 ;# lu*lu mulpd xmm5, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subpd xmm4, xmm5 ;# 3-rsq*lu*lu mulpd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulpd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm5, xmm4 ;# rinvH2 in xmm5 ;# do O interactions movapd xmm0, [rsp + nb201nf_krsqO] addpd xmm7, xmm0 ;# xmm7=rinv+ krsq subpd xmm7, [rsp + nb201nf_crf] mulpd xmm7, [rsp + nb201nf_qqO] ;# vcoul addpd xmm7, [rsp + nb201nf_vctot] ;# H1 interactions movapd xmm0, [rsp + nb201nf_krsqH1] addpd xmm6, xmm0 ;# xmm6=rinv+ krsq subpd xmm6, [rsp + nb201nf_crf] mulpd xmm6, [rsp + nb201nf_qqH] ;# vcoul addpd xmm6, xmm7 ;# H2 interactions movapd xmm0, [rsp + nb201nf_krsqH2] addpd xmm5, xmm0 ;# xmm5=rinv+ krsq subpd xmm5, [rsp + nb201nf_crf] mulpd xmm5, [rsp + nb201nf_qqH] ;# vcoul addpd xmm5, xmm6 movapd [rsp + nb201nf_vctot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb201nf_innerk], 2 jl .nb201nf_checksingle jmp .nb201nf_unroll_loop.nb201nf_checksingle: mov edx, [rsp + nb201nf_innerk] and edx, 1 jnz .nb201nf_dosingle jmp .nb201nf_updateouterdata.nb201nf_dosingle: mov rdx, [rsp + nb201nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] add qword ptr [rsp + nb201nf_innerjjnr], 4 mov rsi, [rbp + nb201nf_charge] ;# base of charge[] xorpd xmm3, xmm3 movlpd xmm3, [rsi + rax*8] movapd xmm4, xmm3 mulpd xmm3, [rsp + nb201nf_iqO] mulpd xmm4, [rsp + nb201nf_iqH] movapd [rsp + nb201nf_qqO], xmm3 movapd [rsp + nb201nf_qqH], xmm4 mov rsi, [rbp + nb201nf_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 ixO-izO to xmm4-xmm6 movapd xmm4, [rsp + nb201nf_ixO] movapd xmm5, [rsp + nb201nf_iyO] movapd xmm6, [rsp + nb201nf_izO] ;# 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 movapd xmm7, xmm4 ;# rsqO in xmm7 ;# move ixH1-izH1 to xmm4-xmm6 movapd xmm4, [rsp + nb201nf_ixH1] movapd xmm5, [rsp + nb201nf_iyH1] movapd xmm6, [rsp + nb201nf_izH1] ;# calc dr subsd xmm4, xmm0 subsd xmm5, xmm1 subsd xmm6, xmm2 ;# square it mulsd xmm4,xmm4 mulsd xmm5,xmm5 mulsd xmm6,xmm6 addsd xmm6, xmm5 addsd xmm6, xmm4 ;# rsqH1 in xmm6 ;# move ixH2-izH2 to xmm3-xmm5 movapd xmm3, [rsp + nb201nf_ixH2] movapd xmm4, [rsp + nb201nf_iyH2] movapd xmm5, [rsp + nb201nf_izH2] ;# calc dr subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 ;# square it mulsd xmm3,xmm3 mulsd xmm4,xmm4 mulsd xmm5,xmm5 addsd xmm5, xmm4 addsd xmm5, xmm3 ;# rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 movapd xmm0, xmm5 movapd xmm1, xmm6 movapd xmm2, xmm7 mulsd xmm0, [rsp + nb201nf_krf] mulsd xmm1, [rsp + nb201nf_krf] mulsd xmm2, [rsp + nb201nf_krf] movapd [rsp + nb201nf_krsqH2], xmm0 movapd [rsp + nb201nf_krsqH1], xmm1 movapd [rsp + nb201nf_krsqO], xmm2 ;# start with rsqO - put seed in xmm2 cvtsd2ss xmm2, xmm7 rsqrtss xmm2, xmm2 cvtss2sd xmm2, xmm2 movapd xmm3, xmm2 mulsd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulsd xmm2, xmm7 ;# rsq*lu*lu subsd xmm4, xmm2 ;# 30-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulsd xmm4, xmm4 ;# lu*lu mulsd xmm7, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subsd xmm4, xmm7 ;# 3-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm7, xmm4 ;# rinvO in xmm7 ;# rsqH1 - seed in xmm2 cvtsd2ss xmm2, xmm6 rsqrtss xmm2, xmm2 cvtss2sd xmm2, xmm2 movapd xmm3, xmm2 mulsd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulsd xmm2, xmm6 ;# rsq*lu*lu subsd xmm4, xmm2 ;# 30-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulsd xmm4, xmm4 ;# lu*lu mulsd xmm6, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subsd xmm4, xmm6 ;# 3-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm6, xmm4 ;# rinvH1 in xmm6 ;# rsqH2 - seed in xmm2 cvtsd2ss xmm2, xmm5 rsqrtss xmm2, xmm2 cvtss2sd xmm2, xmm2 movapd xmm3, xmm2 mulsd xmm2, xmm2 movapd xmm4, [rsp + nb201nf_three] mulsd xmm2, xmm5 ;# rsq*lu*lu subsd xmm4, xmm2 ;# 30-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# iter1 ( new lu) movapd xmm3, xmm4 mulsd xmm4, xmm4 ;# lu*lu mulsd xmm5, xmm4 ;# rsq*lu*lu movapd xmm4, [rsp + nb201nf_three] subsd xmm4, xmm5 ;# 3-rsq*lu*lu mulsd xmm4, xmm3 ;# lu*( 3-rsq*lu*lu) mulsd xmm4, [rsp + nb201nf_half] ;# rinv movapd xmm5, xmm4 ;# rinvH2 in xmm5 ;# do O interactions movapd xmm0, [rsp + nb201nf_krsqO] addsd xmm7, xmm0 ;# xmm7=rinv+ krsq subsd xmm7, [rsp + nb201nf_crf] mulsd xmm7, [rsp + nb201nf_qqO] ;# vcoul addsd xmm7, [rsp + nb201nf_vctot] ;# H1 interactions movapd xmm0, [rsp + nb201nf_krsqH1] addsd xmm6, xmm0 ;# xmm6=rinv+ krsq subsd xmm6, [rsp + nb201nf_crf] mulsd xmm6, [rsp + nb201nf_qqH] ;# vcoul addsd xmm6, xmm7 ;# H2 interactions movapd xmm0, [rsp + nb201nf_krsqH2] addsd xmm5, xmm0 ;# xmm5=rinv+ krsq subsd xmm5, [rsp + nb201nf_crf] mulsd xmm5, [rsp + nb201nf_qqH] ;# vcoul addsd xmm5, xmm6 movlpd [rsp + nb201nf_vctot], xmm5 .nb201nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb201nf_n] ;# get group index for i particle mov rdx, [rbp + nb201nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movapd xmm7, [rsp + nb201nf_vctot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov rax, [rbp + nb201nf_Vc] addsd xmm7, [rax + rdx*8] ;# move back to mem movsd [rax + rdx*8], xmm7 ;# finish if last mov ecx, [rsp + nb201nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb201nf_outerend ;# not last, iterate outer loop once more! mov [rsp + nb201nf_n], esi jmp .nb201nf_outer.nb201nf_outerend: ;# check if more outer neighborlists remain mov ecx, [rsp + nb201nf_nri] ;# esi already loaded with n above sub ecx, esi jz .nb201nf_end ;# non-zero, do one more workunit jmp .nb201nf_threadloop.nb201nf_end: mov eax, [rsp + nb201nf_nouter] mov ebx, [rsp + nb201nf_ninner] mov rcx, [rbp + nb201nf_outeriter] mov rdx, [rbp + nb201nf_inneriter] mov [rcx], eax mov [rdx], ebx add rsp, 440 emms pop r15 pop r14 pop r13 pop r12 pop rbx pop rbp ret⌨️ 快捷键说明
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