nb_kernel210_x86_64_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,183 行 · 第 1/3 页
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lock cmpxchg [esi], ebx ;# write nn1 to *counter, ;# if it hasnt changed. ;# or reread *counter to eax. pause ;# -> better p4 performance jnz .nb210nf_spinlock ;# if(nn1>nri) nn1=nri mov ecx, [rsp + nb210nf_nri] mov edx, ecx sub ecx, ebx cmovle ebx, edx ;# if(nn1>nri) nn1=nri ;# Cleared the spinlock if we got here. ;# eax contains nn0, ebx contains nn1. mov [rsp + nb210nf_n], eax mov [rsp + nb210nf_nn1], ebx sub ebx, eax ;# calc number of outer lists mov esi, eax ;# copy n to esi jg .nb210nf_outerstart jmp .nb210nf_end.nb210nf_outerstart: ;# ebx contains number of outer iterations add ebx, [rsp + nb210nf_nouter] mov [rsp + nb210nf_nouter], ebx.nb210nf_outer: mov rax, [rsp + nb210nf_shift] ;# rax = pointer into shift[] mov ebx, [rax+rsi*4] ;# rbx=shift[n] lea rbx, [rbx + rbx*2] ;# rbx=3*is mov rax, [rsp + nb210nf_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 + nb210nf_iinr] ;# rcx = pointer into iinr[] mov ebx, [rcx+rsi*4] ;# ebx =ii mov rdx, [rbp + nb210nf_charge] movsd xmm3, [rdx + rbx*8] mulsd xmm3, [rsp + nb210nf_facel] shufpd xmm3, xmm3, 0 mov rdx, [rbp + nb210nf_type] mov edx, [rdx + rbx*4] imul edx, [rsp + nb210nf_ntype] shl edx, 1 mov [rsp + nb210nf_ntia], edx lea rbx, [rbx + rbx*2] ;# rbx = 3*ii=ii3 mov rax, [rbp + nb210nf_pos] ;# rax = base of pos[] addsd xmm0, [rax + rbx*8] addsd xmm1, [rax + rbx*8 + 8] addsd xmm2, [rax + rbx*8 + 16] movapd [rsp + nb210nf_iq], xmm3 shufpd xmm0, xmm0, 0 shufpd xmm1, xmm1, 0 shufpd xmm2, xmm2, 0 movapd [rsp + nb210nf_ix], xmm0 movapd [rsp + nb210nf_iy], xmm1 movapd [rsp + nb210nf_iz], xmm2 mov [rsp + nb210nf_ii3], ebx ;# clear vctot xorpd xmm4, xmm4 movapd [rsp + nb210nf_vctot], xmm4 movapd [rsp + nb210nf_Vvdwtot], xmm4 mov rax, [rsp + nb210nf_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 + nb210nf_pos] mov rax, [rsp + nb210nf_jjnr] shl ecx, 2 add rax, rcx mov [rsp + nb210nf_innerjjnr], rax ;# pointer to jjnr[nj0] mov ecx, edx sub edx, 2 add ecx, [rsp + nb210nf_ninner] mov [rsp + nb210nf_ninner], ecx add edx, 0 mov [rsp + nb210nf_innerk], edx ;# number of innerloop atoms jge .nb210nf_unroll_loop jmp .nb210nf_checksingle.nb210nf_unroll_loop: ;# twice unrolled innerloop here mov rdx, [rsp + nb210nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] mov ebx, [rdx + 4] add qword ptr [rsp + nb210nf_innerjjnr], 8 ;# advance pointer (unrolled 2) mov rsi, [rbp + nb210nf_charge] ;# base of charge[] movlpd xmm3, [rsi + rax*8] movhpd xmm3, [rsi + rbx*8] movapd xmm5, [rsp + nb210nf_iq] mulpd xmm3, xmm5 ;# qq movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx mov rsi, [rbp + nb210nf_type] mov eax, [rsi + rax*4] mov ebx, [rsi + rbx*4] mov rsi, [rbp + nb210nf_vdwparam] shl eax, 1 shl ebx, 1 mov edi, [rsp + nb210nf_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 + nb210nf_c6], xmm4 movapd [rsp + nb210nf_c12], xmm6 mov rsi, [rbp + nb210nf_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 ix-iz to xmm4-xmm6 movapd xmm4, [rsp + nb210nf_ix] movapd xmm5, [rsp + nb210nf_iy] movapd xmm6, [rsp + nb210nf_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 movapd xmm7, [rsp + nb210nf_krf] ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulpd xmm2, xmm2 ;# lu*lu movapd xmm1, [rsp + nb210nf_three] mulpd xmm7, xmm4 ;# krsq mulpd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb210nf_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 + nb210nf_three] mulpd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb210nf_half] subpd xmm2, xmm1 ;# 30-rsq*lu*lu mulpd xmm2, xmm5 mulpd xmm0, xmm2 ;# xmm0=rinv movapd xmm4, xmm0 mulpd xmm4, xmm4 ;# xmm4=rinvsq movapd xmm6, xmm0 addpd xmm6, xmm7 ;# xmm6=rinv+ krsq movapd xmm1, xmm4 subpd xmm6, [rsp + nb210nf_crf] mulpd xmm1, xmm4 mulpd xmm1, xmm4 ;# xmm1=rinvsix movapd xmm2, xmm1 mulpd xmm2, xmm2 ;# xmm2=rinvtwelve mulpd xmm6, xmm3 ;# xmm6=vcoul=qq*(rinv+ krsq) mulpd xmm1, [rsp + nb210nf_c6] mulpd xmm2, [rsp + nb210nf_c12] movapd xmm5, xmm2 subpd xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addpd xmm5, [rsp + nb210nf_Vvdwtot] addpd xmm6, [rsp + nb210nf_vctot] movapd [rsp + nb210nf_vctot], xmm6 movapd [rsp + nb210nf_Vvdwtot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb210nf_innerk], 2 jl .nb210nf_checksingle jmp .nb210nf_unroll_loop.nb210nf_checksingle: mov edx, [rsp + nb210nf_innerk] and edx, 1 jnz .nb210nf_dosingle jmp .nb210nf_updateouterdata.nb210nf_dosingle: mov rsi, [rbp + nb210nf_charge] mov rdi, [rbp + nb210nf_pos] mov rcx, [rsp + nb210nf_innerjjnr] xorpd xmm3, xmm3 mov eax, [rcx] movlpd xmm3, [rsi + rax*8] movapd xmm5, [rsp + nb210nf_iq] mulpd xmm3, xmm5 ;# qq movd mm0, eax ;# use mmx registers as temp storage mov rsi, [rbp + nb210nf_type] mov eax, [rsi + rax*4] mov rsi, [rbp + nb210nf_vdwparam] shl eax, 1 mov edi, [rsp + nb210nf_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 + nb210nf_c6], xmm4 movapd [rsp + nb210nf_c12], xmm6 mov rsi, [rbp + nb210nf_pos] ;# base of pos[] lea rax, [rax + rax*2] ;# replace jnr with j3 ;# move two coordinates to xmm0-xmm2 movlpd xmm0, [rsi + rax*8] movlpd xmm1, [rsi + rax*8 + 8] movlpd xmm2, [rsi + rax*8 + 16] ;# move ix-iz to xmm4-xmm6 movapd xmm4, [rsp + nb210nf_ix] movapd xmm5, [rsp + nb210nf_iy] movapd xmm6, [rsp + nb210nf_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 movapd xmm7, [rsp + nb210nf_krf] ;# lookup seed in xmm2 movapd xmm5, xmm2 ;# copy of lu mulsd xmm2, xmm2 ;# lu*lu movapd xmm1, [rsp + nb210nf_three] mulsd xmm7, xmm4 ;# krsq mulsd xmm2, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb210nf_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 + nb210nf_three] mulsd xmm1, xmm4 ;# rsq*lu*lu movapd xmm0, [rsp + nb210nf_half] subsd xmm2, xmm1 ;# 30-rsq*lu*lu mulsd xmm2, xmm5 mulsd xmm0, xmm2 ;# xmm0=rinv movapd xmm4, xmm0 mulsd xmm4, xmm4 ;# xmm4=rinvsq movapd xmm6, xmm0 addsd xmm6, xmm7 ;# xmm6=rinv+ krsq movapd xmm1, xmm4 subsd xmm6, [rsp + nb210nf_crf] mulsd xmm1, xmm4 mulsd xmm1, xmm4 ;# xmm1=rinvsix movapd xmm2, xmm1 mulsd xmm2, xmm2 ;# xmm2=rinvtwelve mulsd xmm6, xmm3 ;# xmm6=vcoul=qq*(rinv+ krsq) mulsd xmm1, [rsp + nb210nf_c6] mulsd xmm2, [rsp + nb210nf_c12] movapd xmm5, xmm2 subsd xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addsd xmm5, [rsp + nb210nf_Vvdwtot] addsd xmm6, [rsp + nb210nf_vctot] movlpd [rsp + nb210nf_vctot], xmm6 movlpd [rsp + nb210nf_Vvdwtot], xmm5 .nb210nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb210nf_n] ;# get group index for i particle mov rdx, [rbp + nb210nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movapd xmm7, [rsp + nb210nf_vctot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov rax, [rbp + nb210nf_Vc] addsd xmm7, [rax + rdx*8] ;# move back to mem movsd [rax + rdx*8], xmm7 ;# accumulate total lj energy and update it movapd xmm7, [rsp + nb210nf_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addsd xmm7, xmm6 ;# low xmm7 has the sum now ;# add earlier value from mem mov rax, [rbp + nb210nf_Vvdw] addsd xmm7, [rax + rdx*8] ;# move back to mem movsd [rax + rdx*8], xmm7 ;# finish if last mov ecx, [rsp + nb210nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb210nf_outerend ;# not last, iterate outer loop once more! mov [rsp + nb210nf_n], esi jmp .nb210nf_outer.nb210nf_outerend: ;# check if more outer neighborlists remain mov ecx, [rsp + nb210nf_nri] ;# esi already loaded with n above sub ecx, esi jz .nb210nf_end ;# non-zero, do one more workunit jmp .nb210nf_threadloop.nb210nf_end: mov eax, [rsp + nb210nf_nouter] mov ebx, [rsp + nb210nf_ninner] mov rcx, [rbp + nb210nf_outeriter] mov rdx, [rbp + nb210nf_inneriter] mov [rcx], eax mov [rdx], ebx add rsp, 312 emms pop r15 pop r14 pop r13 pop r12 pop rbx pop rbp ret⌨️ 快捷键说明
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