nb_kernel211_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 1,773 行 · 第 1/4 页
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mov [rsp + nb211nf_innerjjnr], rax ;# pointer to jjnr[nj0] mov ecx, edx sub edx, 4 add ecx, [rsp + nb211nf_ninner] mov [rsp + nb211nf_ninner], ecx add edx, 0 mov [rsp + nb211nf_innerk], edx ;# number of innerloop atoms jge .nb211nf_unroll_loop jmp .nb211nf_odd_inner.nb211nf_unroll_loop: ;# quad-unroll innerloop here mov rdx, [rsp + nb211nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] mov ebx, [rdx + 4] mov ecx, [rdx + 8] mov edx, [rdx + 12] ;# eax-edx=jnr1-4 add qword ptr [rsp + nb211nf_innerjjnr], 16 ;# advance pointer (unrolled 4) mov rsi, [rbp + nb211nf_charge] ;# base of charge[] movss xmm3, [rsi + rax*4] movss xmm4, [rsi + rcx*4] movss xmm6, [rsi + rbx*4] movss xmm7, [rsi + rdx*4] shufps xmm3, xmm6, 0 shufps xmm4, xmm7, 0 shufps xmm3, xmm4, 136 ;# 10001000 ;# all charges in xmm3 movaps xmm4, xmm3 ;# and in xmm4 mulps xmm3, [rsp + nb211nf_iqO] mulps xmm4, [rsp + nb211nf_iqH] movd mm0, eax ;# use mmx registers as temp storage movd mm1, ebx movd mm2, ecx movd mm3, edx movaps [rsp + nb211nf_qqO], xmm3 movaps [rsp + nb211nf_qqH], xmm4 mov rsi, [rbp + nb211nf_type] mov eax, [rsi + rax*4] mov ebx, [rsi + rbx*4] mov ecx, [rsi + rcx*4] mov edx, [rsi + rdx*4] mov rsi, [rbp + nb211nf_vdwparam] shl eax, 1 shl ebx, 1 shl ecx, 1 shl edx, 1 mov edi, [rsp + nb211nf_ntia] add rax, rdi add rbx, rdi add rcx, rdi add rdx, rdi movlps xmm6, [rsi + rax*4] movlps xmm7, [rsi + rcx*4] movhps xmm6, [rsi + rbx*4] movhps xmm7, [rsi + rdx*4] movaps xmm4, xmm6 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm6, xmm7, 221 ;# 11011101 movd eax, mm0 movd ebx, mm1 movd ecx, mm2 movd edx, mm3 movaps [rsp + nb211nf_c6], xmm4 movaps [rsp + nb211nf_c12], xmm6 mov rsi, [rbp + nb211nf_pos] ;# base of pos[] lea rax, [rax + rax*2] ;# replace jnr with j3 lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] ;# replace jnr with j3 lea rdx, [rdx + rdx*2] ;# move four coordinates to xmm0-xmm2 movlps xmm4, [rsi + rax*4] movlps xmm5, [rsi + rcx*4] movss xmm2, [rsi + rax*4 + 8] movss xmm6, [rsi + rcx*4 + 8] movhps xmm4, [rsi + rbx*4] movhps xmm5, [rsi + rdx*4] movss xmm0, [rsi + rbx*4 + 8] movss xmm1, [rsi + rdx*4 + 8] shufps xmm2, xmm0, 0 shufps xmm6, xmm1, 0 movaps xmm0, xmm4 movaps xmm1, xmm4 shufps xmm2, xmm6, 136 ;# 10001000 shufps xmm0, xmm5, 136 ;# 10001000 shufps xmm1, xmm5, 221 ;# 11011101 ;# move ixO-izO to xmm4-xmm6 movaps xmm4, [rsp + nb211nf_ixO] movaps xmm5, [rsp + nb211nf_iyO] movaps xmm6, [rsp + nb211nf_izO] ;# calc dr subps xmm4, xmm0 subps xmm5, xmm1 subps xmm6, xmm2 ;# square it mulps xmm4,xmm4 mulps xmm5,xmm5 mulps xmm6,xmm6 addps xmm4, xmm5 addps xmm4, xmm6 movaps xmm7, xmm4 ;# rsqO in xmm7 ;# move ixH1-izH1 to xmm4-xmm6 movaps xmm4, [rsp + nb211nf_ixH1] movaps xmm5, [rsp + nb211nf_iyH1] movaps xmm6, [rsp + nb211nf_izH1] ;# calc dr subps xmm4, xmm0 subps xmm5, xmm1 subps xmm6, xmm2 ;# square it mulps xmm4,xmm4 mulps xmm5,xmm5 mulps xmm6,xmm6 addps xmm6, xmm5 addps xmm6, xmm4 ;# rsqH1 in xmm6 ;# move ixH2-izH2 to xmm3-xmm5 movaps xmm3, [rsp + nb211nf_ixH2] movaps xmm4, [rsp + nb211nf_iyH2] movaps xmm5, [rsp + nb211nf_izH2] ;# calc dr subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 ;# square it mulps xmm3,xmm3 mulps xmm4,xmm4 mulps xmm5,xmm5 addps xmm5, xmm4 addps xmm5, xmm3 ;# rsqH2 in xmm5, rsqH1 in xmm6, rsqO in xmm7 movaps xmm0, xmm5 movaps xmm1, xmm6 movaps xmm2, xmm7 mulps xmm0, [rsp + nb211nf_krf] mulps xmm1, [rsp + nb211nf_krf] mulps xmm2, [rsp + nb211nf_krf] movaps [rsp + nb211nf_krsqH2], xmm0 movaps [rsp + nb211nf_krsqH1], xmm1 movaps [rsp + nb211nf_krsqO], xmm2 ;# start with rsqO - seed in xmm2 rsqrtps xmm2, xmm7 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [rsp + nb211nf_three] mulps xmm2, xmm7 ;# rsq*lu*lu subps xmm4, xmm2 ;# 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [rsp + nb211nf_half] movaps xmm7, xmm4 ;# rinvO in xmm7 ;# rsqH1 - seed in xmm2 rsqrtps xmm2, xmm6 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [rsp + nb211nf_three] mulps xmm2, xmm6 ;# rsq*lu*lu subps xmm4, xmm2 ;# 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [rsp + nb211nf_half] movaps xmm6, xmm4 ;# rinvH1 in xmm6 ;# rsqH2 - seed in xmm2 rsqrtps xmm2, xmm5 movaps xmm3, xmm2 mulps xmm2, xmm2 movaps xmm4, [rsp + nb211nf_three] mulps xmm2, xmm5 ;# rsq*lu*lu subps xmm4, xmm2 ;# 30-rsq*lu*lu mulps xmm4, xmm3 ;# lu*(3-rsq*lu*lu) mulps xmm4, [rsp + nb211nf_half] movaps xmm5, xmm4 ;# rinvH2 in xmm5 ;# do O interactions movaps xmm4, xmm7 mulps xmm4, xmm4 ;# xmm7=rinv, xmm4=rinvsq movaps xmm1, xmm4 mulps xmm1, xmm4 mulps xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm1, [rsp + nb211nf_c6] mulps xmm2, [rsp + nb211nf_c12] movaps xmm3, xmm2 subps xmm3, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm3, [rsp + nb211nf_Vvdwtot] movaps xmm0, xmm7 movaps xmm1, [rsp + nb211nf_krsqO] addps xmm0, xmm1 subps xmm0, [rsp + nb211nf_crf] ;# xmm0=rinv+ krsq-crf subps xmm7, xmm1 mulps xmm0, [rsp + nb211nf_qqO] addps xmm0, [rsp + nb211nf_vctot] movaps [rsp + nb211nf_Vvdwtot], xmm3 movaps [rsp + nb211nf_vctot], xmm0 ;# H1 interactions movaps xmm0, [rsp + nb211nf_krsqH1] addps xmm6, xmm0 ;# xmm6=rinv+ krsq subps xmm6, [rsp + nb211nf_crf] mulps xmm6, [rsp + nb211nf_qqH] ;# vcoul addps xmm6, [rsp + nb211nf_vctot] movaps [rsp + nb211nf_vctot], xmm6 ;# H2 interactions movaps xmm7, xmm5 ;# rinv movaps xmm0, [rsp + nb211nf_krsqH2] addps xmm5, xmm0 ;# xmm5=rinv+ krsq subps xmm5, [rsp + nb211nf_crf] mulps xmm5, [rsp + nb211nf_qqH] ;# vcoul addps xmm5, [rsp + nb211nf_vctot] movaps [rsp + nb211nf_vctot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb211nf_innerk], 4 jl .nb211nf_odd_inner jmp .nb211nf_unroll_loop.nb211nf_odd_inner: add dword ptr [rsp + nb211nf_innerk], 4 jnz .nb211nf_odd_loop jmp .nb211nf_updateouterdata.nb211nf_odd_loop: mov rdx, [rsp + nb211nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] add qword ptr [rsp + nb211nf_innerjjnr], 4 xorps xmm4, xmm4 movss xmm4, [rsp + nb211nf_iqO] mov rsi, [rbp + nb211nf_charge] movhps xmm4, [rsp + nb211nf_iqH] movss xmm3, [rsi + rax*4] ;# charge in xmm3 shufps xmm3, xmm3, 0 mulps xmm3, xmm4 movaps [rsp + nb211nf_qqO], xmm3 ;# use oxygen qq for storage xorps xmm6, xmm6 mov rsi, [rbp + nb211nf_type] mov ebx, [rsi + rax*4] mov rsi, [rbp + nb211nf_vdwparam] shl ebx, 1 add ebx, [rsp + nb211nf_ntia] movlps xmm6, [rsi + rbx*4] movaps xmm7, xmm6 shufps xmm6, xmm6, 252 ;# 11111100 shufps xmm7, xmm7, 253 ;# 11111101 movaps [rsp + nb211nf_c6], xmm6 movaps [rsp + nb211nf_c12], xmm7 mov rsi, [rbp + nb211nf_pos] lea rax, [rax + rax*2] ;# move j coords to xmm0-xmm2 movss xmm0, [rsi + rax*4] movss xmm1, [rsi + rax*4 + 4] movss xmm2, [rsi + rax*4 + 8] shufps xmm0, xmm0, 0 shufps xmm1, xmm1, 0 shufps xmm2, xmm2, 0 movss xmm3, [rsp + nb211nf_ixO] movss xmm4, [rsp + nb211nf_iyO] movss xmm5, [rsp + nb211nf_izO] movlps xmm6, [rsp + nb211nf_ixH1] movlps xmm7, [rsp + nb211nf_ixH2] unpcklps xmm6, xmm7 movlhps xmm3, xmm6 movlps xmm6, [rsp + nb211nf_iyH1] movlps xmm7, [rsp + nb211nf_iyH2] unpcklps xmm6, xmm7 movlhps xmm4, xmm6 movlps xmm6, [rsp + nb211nf_izH1] movlps xmm7, [rsp + nb211nf_izH2] unpcklps xmm6, xmm7 movlhps xmm5, xmm6 subps xmm3, xmm0 subps xmm4, xmm1 subps xmm5, xmm2 mulps xmm3, xmm3 mulps xmm4, xmm4 mulps xmm5, xmm5 addps xmm4, xmm3 addps xmm4, xmm5 ;# rsq in xmm4 movaps xmm0, xmm4 mulps xmm0, [rsp + nb211nf_krf] movaps [rsp + nb211nf_krsqO], xmm0 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [rsp + nb211nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [rsp + nb211nf_half] subps xmm1, xmm5 ;# 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv ;# a little trick to avoid NaNs: ;# positions 0,2,and 3 are valid, but not 1. ;# If it contains NaN it doesnt help to mult by 0, ;# So we shuffle it and copy pos 0 to pos1! shufps xmm0, xmm0, 224 ;# 11100000 movaps xmm4, xmm0 mulps xmm4, xmm4 ;# xmm4=rinvsq movaps xmm1, xmm4 mulss xmm1, xmm4 mulss xmm1, xmm4 ;# xmm1=rinvsix movaps xmm2, xmm1 mulss xmm2, xmm2 ;# xmm2=rinvtwelve mulps xmm1, [rsp + nb211nf_c6] mulps xmm2, [rsp + nb211nf_c12] movaps xmm5, xmm2 subss xmm5, xmm1 ;# Vvdw=Vvdw12-Vvdw6 addps xmm5, [rsp + nb211nf_Vvdwtot] movaps xmm1, xmm0 ;# xmm1=rinv movaps xmm3, [rsp + nb211nf_krsqO] addps xmm0, xmm3 ;# xmm0=rinv+ krsq subps xmm0, [rsp + nb211nf_crf] ;# xmm0=rinv+ krsq-crf mulps xmm0, [rsp + nb211nf_qqO] ;# xmm0=vcoul addps xmm0, [rsp + nb211nf_vctot] movaps [rsp + nb211nf_vctot], xmm0 movaps [rsp + nb211nf_Vvdwtot], xmm5 dec dword ptr [rsp + nb211nf_innerk] jz .nb211nf_updateouterdata jmp .nb211nf_odd_loop.nb211nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb211nf_n] ;# get group index for i particle mov rdx, [rbp + nb211nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [rsp + nb211nf_vctot] ;# accumulate movhlps xmm6, xmm7 addps xmm7, xmm6 ;# pos 0-1 in xmm7 have the sum now movaps xmm6, xmm7 shufps xmm6, xmm6, 1 addss xmm7, xmm6 ;# add earlier value from mem mov rax, [rbp + nb211nf_Vc] addss xmm7, [rax + rdx*4] ;# move back to mem movss [rax + rdx*4], xmm7 ;# accumulate total lj energy and update it movaps xmm7, [rsp + nb211nf_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addps xmm7, xmm6 ;# pos 0-1 in xmm7 have the sum now movaps xmm6, xmm7 shufps xmm6, xmm6, 1 addss xmm7, xmm6 ;# add earlier value from mem mov rax, [rbp + nb211nf_Vvdw] addss xmm7, [rax + rdx*4] ;# move back to mem movss [rax + rdx*4], xmm7 ;# finish if last mov ecx, [rsp + nb211nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb211nf_outerend ;# not last, iterate outer loop once more! mov [rsp + nb211nf_n], esi jmp .nb211nf_outer.nb211nf_outerend: ;# check if more outer neighborlists remain mov ecx, [rsp + nb211nf_nri] ;# esi already loaded with n above sub ecx, esi jz .nb211nf_end ;# non-zero, do one more workunit jmp .nb211nf_threadloop.nb211nf_end: mov eax, [rsp + nb211nf_nouter] mov ebx, [rsp + nb211nf_ninner] mov rcx, [rbp + nb211nf_outeriter] mov rdx, [rbp + nb211nf_inneriter] mov [rcx], eax mov [rdx], ebx add rsp, 488 emms pop r15 pop r14 pop r13 pop r12 pop rbx pop rbp ret⌨️ 快捷键说明
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