nb_kernel430_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,332 行 · 第 1/5 页
S
2,332 行
mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, [rsp + nb430nf_c12] ;# Vvdw12 addps xmm5, [rsp + nb430nf_Vvdwtot] movaps [rsp + nb430nf_Vvdwtot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb430nf_innerk], 4 jl .nb430nf_finish_inner jmp .nb430nf_unroll_loop.nb430nf_finish_inner: ;# check if at least two particles remain add dword ptr [rsp + nb430nf_innerk], 4 mov edx, [rsp + nb430nf_innerk] and edx, 2 jnz .nb430nf_dopair jmp .nb430nf_checksingle.nb430nf_dopair: mov rcx, [rsp + nb430nf_innerjjnr] mov eax, [rcx] mov ebx, [rcx + 4] add qword ptr [rsp + nb430nf_innerjjnr], 8 xorps xmm2, xmm2 movaps xmm6, xmm2 ;# load isa2 mov rsi, [rbp + nb430nf_invsqrta] movss xmm2, [rsi + rax*4] movss xmm3, [rsi + rbx*4] unpcklps xmm2, xmm3 ;# isa2 in xmm3(0,1) mulps xmm2, [rsp + nb430nf_isai] movaps [rsp + nb430nf_isaprod], xmm2 movaps xmm1, xmm2 mulps xmm1, [rsp + nb430nf_gbtsc] movaps [rsp + nb430nf_gbscale], xmm1 mov rsi, [rbp + nb430nf_charge] ;# base of charge[] movss xmm3, [rsi + rax*4] movss xmm6, [rsi + rbx*4] unpcklps xmm3, xmm6 ;# 00001000 ;# xmm3(0,1) has the charges mulps xmm2, [rsp + nb430nf_iq] mulps xmm3, xmm2 movaps [rsp + nb430nf_qq], xmm3 mov rsi, [rbp + nb430nf_type] mov ecx, eax mov edx, ebx mov ecx, [rsi + rcx*4] mov edx, [rsi + rdx*4] mov rsi, [rbp + nb430nf_vdwparam] shl ecx, 1 shl edx, 1 mov edi, [rsp + nb430nf_ntia] add ecx, edi add edx, edi movlps xmm6, [rsi + rcx*4] movhps xmm6, [rsi + rdx*4] mov rdi, [rbp + nb430nf_pos] movaps xmm4, xmm6 shufps xmm4, xmm4, 8 ;# 00001000 shufps xmm6, xmm6, 13 ;# 00001101 movlhps xmm4, xmm7 movlhps xmm6, xmm7 movaps [rsp + nb430nf_c6], xmm4 movaps [rsp + nb430nf_c12], xmm6 lea rax, [rax + rax*2] lea rbx, [rbx + rbx*2] ;# move coordinates to xmm0-xmm2 movlps xmm1, [rdi + rax*4] movss xmm2, [rdi + rax*4 + 8] movhps xmm1, [rdi + rbx*4] movss xmm0, [rdi + rbx*4 + 8] movlhps xmm3, xmm7 shufps xmm2, xmm0, 0 movaps xmm0, xmm1 shufps xmm2, xmm2, 136 ;# 10001000 shufps xmm0, xmm0, 136 ;# 10001000 shufps xmm1, xmm1, 221 ;# 11011101 mov rdi, [rbp + nb430nf_faction] ;# move ix-iz to xmm4-xmm6 xorps xmm7, xmm7 movaps xmm4, [rsp + nb430nf_ix] movaps xmm5, [rsp + nb430nf_iy] movaps xmm6, [rsp + nb430nf_iz] ;# 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 ;# rsq in xmm4 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [rsp + nb430nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [rsp + nb430nf_half] subps xmm1, xmm5 ;# 30-rsq*lu*lu mulps xmm1, xmm2 mulps xmm0, xmm1 ;# xmm0=rinv mulps xmm4, xmm0 ;# xmm4=r movaps [rsp + nb430nf_r], xmm4 mulps xmm4, [rsp + nb430nf_gbscale] cvttps2pi mm6, xmm4 ;# mm6 contain lu indices cvtpi2ps xmm6, mm6 subps xmm4, xmm6 movaps xmm1, xmm4 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 mov rsi, [rbp + nb430nf_GBtab] movd ecx, mm6 psrlq mm6, 32 movd edx, mm6 ;# load coulomb table movaps xmm4, [rsi + rcx*4] movaps xmm7, [rsi + rdx*4] ;# transpose, using xmm3 for scratch movaps xmm6, xmm4 unpcklps xmm4, xmm7 ;# Y1 Y2 F1 F2 unpckhps xmm6, xmm7 ;# G1 G2 H1 H2 movhlps xmm5, xmm4 ;# F1 F2 movhlps xmm7, xmm6 ;# H1 H2 ;# coulomb table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp movaps xmm3, [rsp + nb430nf_qq] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm3 ;# vcoul=qq*VV addps xmm5, [rsp + nb430nf_vctot] movaps [rsp + nb430nf_vctot], xmm5 movaps xmm4, [rsp + nb430nf_r] mulps xmm4, [rsp + nb430nf_tsc] cvttps2pi mm6, xmm4 cvtpi2ps xmm6, mm6 subps xmm4, xmm6 movaps xmm1, xmm4 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 3 mov rsi, [rbp + nb430nf_VFtab] movd ecx, mm6 psrlq mm6, 32 movd edx, mm6 ;# dispersion movaps xmm4, [rsi + rcx*4] movaps xmm7, [rsi + rdx*4] ;# transpose, using xmm3 for scratch movaps xmm6, xmm4 unpcklps xmm4, xmm7 ;# Y1 Y2 F1 F2 unpckhps xmm6, xmm7 ;# G1 G2 H1 H2 movhlps xmm5, xmm4 ;# F1 F2 movhlps xmm7, xmm6 ;# H1 H2 ;# dispersion table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, [rsp + nb430nf_c6] ;# Vvdw6 addps xmm5, [rsp + nb430nf_Vvdwtot] movaps [rsp + nb430nf_Vvdwtot], xmm5 ;# repulsion movaps xmm4, [rsi + rcx*4 + 16] movaps xmm7, [rsi + rdx*4 + 16] ;# transpose, using xmm3 for scratch movaps xmm6, xmm4 unpcklps xmm4, xmm7 ;# Y1 Y2 F1 F2 unpckhps xmm6, xmm7 ;# G1 G2 H1 H2 movhlps xmm5, xmm4 ;# F1 F2 movhlps xmm7, xmm6 ;# H1 H2 ;# table ready, in xmm4-xmm7 mulps xmm6, xmm1 ;# xmm6=Geps mulps xmm7, xmm2 ;# xmm7=Heps2 addps xmm5, xmm6 addps xmm5, xmm7 ;# xmm5=Fp mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, [rsp + nb430nf_c12] ;# Vvdw12 addps xmm5, [rsp + nb430nf_Vvdwtot] movaps [rsp + nb430nf_Vvdwtot], xmm5.nb430nf_checksingle: mov edx, [rsp + nb430nf_innerk] and edx, 1 jnz .nb430nf_dosingle jmp .nb430nf_updateouterdata.nb430nf_dosingle: mov rsi, [rbp + nb430nf_charge] mov rdx, [rbp + nb430nf_invsqrta] mov rdi, [rbp + nb430nf_pos] mov rcx, [rsp + nb430nf_innerjjnr] mov eax, [rcx] xorps xmm2, xmm2 movaps xmm6, xmm2 movss xmm2, [rdx + rax*4] ;# isa2 mulss xmm2, [rsp + nb430nf_isai] movss [rsp + nb430nf_isaprod], xmm2 movss xmm1, xmm2 mulss xmm1, [rsp + nb430nf_gbtsc] movss [rsp + nb430nf_gbscale], xmm1 mulss xmm2, [rsp + nb430nf_iq] movss xmm6, [rsi + rax*4] ;# xmm6(0) has the charge mulss xmm6, xmm2 movss [rsp + nb430nf_qq], xmm6 mov rsi, [rbp + nb430nf_type] mov ecx, eax mov ecx, [rsi + rcx*4] mov rsi, [rbp + nb430nf_vdwparam] shl ecx, 1 add ecx, [rsp + nb430nf_ntia] movlps xmm6, [rsi + rcx*4] movaps xmm4, xmm6 shufps xmm4, xmm4, 252 ;# 11111100 shufps xmm6, xmm6, 253 ;# 11111101 movss [rsp + nb430nf_c6], xmm4 movss [rsp + nb430nf_c12], xmm6 lea rax, [rax + rax*2] ;# move coordinates to xmm0-xmm2 movss xmm0, [rdi + rax*4] movss xmm1, [rdi + rax*4 + 4] movss xmm2, [rdi + rax*4 + 8] movss xmm4, [rsp + nb430nf_ix] movss xmm5, [rsp + nb430nf_iy] movss xmm6, [rsp + nb430nf_iz] ;# calc dr subss xmm4, xmm0 subss xmm5, xmm1 subss xmm6, xmm2 ;# square it mulss xmm4,xmm4 mulss xmm5,xmm5 mulss xmm6,xmm6 addss xmm4, xmm5 addss xmm4, xmm6 ;# rsq in xmm4 rsqrtss xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulss xmm5, xmm5 movss xmm1, [rsp + nb430nf_three] mulss xmm5, xmm4 ;# rsq*lu*lu movss xmm0, [rsp + nb430nf_half] subss xmm1, xmm5 ;# 30-rsq*lu*lu mulss xmm1, xmm2 mulss xmm0, xmm1 ;# xmm0=rinv mulss xmm4, xmm0 ;# xmm4=r movaps [rsp + nb430nf_r], xmm4 mulss xmm4, [rsp + nb430nf_gbscale] cvttss2si ebx, xmm4 ;# mm6 contain lu indices cvtsi2ss xmm6, ebx subss xmm4, xmm6 movaps xmm1, xmm4 ;# xmm1=eps movaps xmm2, xmm1 mulss xmm2, xmm2 ;# xmm2=eps2 shl ebx, 2 mov rsi, [rbp + nb430nf_GBtab] movaps xmm4, [rsi + rbx*4] movhlps xmm6, xmm4 movaps xmm5, xmm4 movaps xmm7, xmm6 shufps xmm5, xmm5, 1 shufps xmm7, xmm7, 1 ;# table ready in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 addss xmm5, xmm7 ;# xmm5=Fp movss xmm3, [rsp + nb430nf_qq] mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV mulss xmm5, xmm3 ;# vcoul=qq*VV addss xmm5, [rsp + nb430nf_vctot] movss [rsp + nb430nf_vctot], xmm5 movss xmm4, [rsp + nb430nf_r] mulps xmm4, [rsp + nb430nf_tsc] cvttss2si ebx, xmm4 cvtsi2ss xmm6, ebx subss xmm4, xmm6 movss xmm1, xmm4 ;# xmm1=eps movss xmm2, xmm1 mulss xmm2, xmm2 ;# xmm2=eps2 shl ebx, 3 mov rsi, [rbp + nb430nf_VFtab] ;# dispersion movaps xmm4, [rsi + rbx*4] movhlps xmm6, xmm4 movaps xmm5, xmm4 movaps xmm7, xmm6 shufps xmm5, xmm5, 1 shufps xmm7, xmm7, 1 ;# table ready in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 addss xmm5, xmm7 ;# xmm5=Fp mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV mulss xmm5, [rsp + nb430nf_c6] ;# Vvdw6 addss xmm5, [rsp + nb430nf_Vvdwtot] movss [rsp + nb430nf_Vvdwtot], xmm5 ;# repulsion movaps xmm4, [rsi + rbx*4 + 16] movhlps xmm6, xmm4 movaps xmm5, xmm4 movaps xmm7, xmm6 shufps xmm5, xmm5, 1 shufps xmm7, xmm7, 1 ;# table ready in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 addss xmm5, xmm7 ;# xmm5=Fp mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV mulss xmm5, [rsp + nb430nf_c12] ;# Vvdw12 addss xmm5, [rsp + nb430nf_Vvdwtot] movss [rsp + nb430nf_Vvdwtot], xmm5.nb430nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb430nf_n] ;# get group index for i particle mov rdx, [rbp + nb430nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [rsp + nb430nf_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 + nb430nf_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 + nb430nf_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 + nb430nf_Vvdw] addss xmm7, [rax + rdx*4] ;# move back to mem movss [rax + rdx*4], xmm7 ;# finish if last mov ecx, [rsp + nb430nf_nn1] ;# esi already loaded with n inc esi sub ecx, esi jz .nb430nf_outerend ;# not last, iterate outer loop once more! mov [rsp + nb430nf_n], esi jmp .nb430nf_outer.nb430nf_outerend: ;# check if more outer neighborlists remain mov ecx, [rsp + nb430nf_nri] ;# esi already loaded with n above sub ecx, esi jz .nb430nf_end ;# non-zero, do one more workunit jmp .nb430nf_threadloop.nb430nf_end: mov eax, [rsp + nb430nf_nouter] mov ebx, [rsp + nb430nf_ninner] mov rcx, [rbp + nb430nf_outeriter] mov rdx, [rbp + nb430nf_inneriter] mov [rcx], eax mov [rdx], ebx add rsp, 392 emms pop r15 pop r14 pop r13 pop r12 pop rbx pop rbp ret ⌨️ 快捷键说明
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