nb_kernel331_x86_64_sse.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,310 行 · 第 1/5 页
S
2,310 行
pslld mm6, 2 pslld mm7, 2 movd mm0, eax movd mm1, ebx movd mm2, ecx movd mm3, edx mov rsi, [rbp + nb331nf_VFtab] movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea rax, [rax + rax*2] lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rax*4] movlps xmm7, [rsi + rcx*4] movhps xmm5, [rsi + rbx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm7, [rsi + rbx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# 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 xmm0, [rsp + nb331nf_qqO] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul - then we can get rid of mm5 addps xmm5, [rsp + nb331nf_vctot] movaps [rsp + nb331nf_vctot], xmm5 ;# dispersion movlps xmm5, [rsi + rax*4 + 16] movlps xmm7, [rsi + rcx*4 + 16] movhps xmm5, [rsi + rbx*4 + 16] movhps xmm7, [rsi + rdx*4 + 16] ;# got half dispersion table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 24] movlps xmm3, [rsi + rcx*4 + 24] movhps xmm7, [rsi + rbx*4 + 24] movhps xmm3, [rsi + rdx*4 + 24] ;# other half of dispersion table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# 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 movaps xmm4, [rsp + nb331nf_c6] mulps xmm5, xmm4 ;# Vvdw6 ;# Update Vvdwtot directly addps xmm5, [rsp + nb331nf_Vvdwtot] movaps [rsp + nb331nf_Vvdwtot], xmm5 ;# repulsion movlps xmm5, [rsi + rax*4 + 32] movlps xmm7, [rsi + rcx*4 + 32] movhps xmm5, [rsi + rbx*4 + 32] movhps xmm7, [rsi + rdx*4 + 32] ;# got half repulsion table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 40] movlps xmm3, [rsi + rcx*4 + 40] movhps xmm7, [rsi + rbx*4 + 40] movhps xmm3, [rsi + rdx*4 + 40] ;# other half of repulsion table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# repulsion 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 movaps xmm4, [rsp + nb331nf_c12] mulps xmm5, xmm4 ;# Vvdw12 addps xmm5, [rsp + nb331nf_Vvdwtot] ;# total nonbonded potential in xmm5 movaps [rsp + nb331nf_Vvdwtot], xmm5 ;# Done with O interactions - now H1! movaps xmm7, [rsp + nb331nf_rH1] mulps xmm7, [rsp + nb331nf_tsc] movhlps xmm4, xmm7 cvttps2pi mm6, xmm7 cvttps2pi mm7, xmm4 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm4, mm7 movlhps xmm3, xmm4 subps xmm7, xmm3 movaps xmm1, xmm7 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea rax, [rax + rax*2] lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rax*4] movlps xmm7, [rsi + rcx*4] movhps xmm5, [rsi + rbx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm7, [rsi + rbx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# 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 xmm0, [rsp + nb331nf_qqH] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul addps xmm5, [rsp + nb331nf_vctot] movaps [rsp + nb331nf_vctot], xmm5 ;# Done with H1, finally we do H2 interactions movaps xmm7, [rsp + nb331nf_rH2] mulps xmm7, [rsp + nb331nf_tsc] movhlps xmm4, xmm7 cvttps2pi mm6, xmm7 cvttps2pi mm7, xmm4 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm4, mm7 movlhps xmm3, xmm4 subps xmm7, xmm3 movaps xmm1, xmm7 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd eax, mm6 psrlq mm6, 32 movd ecx, mm7 psrlq mm7, 32 movd ebx, mm6 movd edx, mm7 lea rax, [rax + rax*2] lea rbx, [rbx + rbx*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rax*4] movlps xmm7, [rsi + rcx*4] movhps xmm5, [rsi + rbx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm7, [rsi + rbx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# 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 xmm0, [rsp + nb331nf_qqH] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul addps xmm5, [rsp + nb331nf_vctot] movaps [rsp + nb331nf_vctot], xmm5 ;# should we do one more iteration? sub dword ptr [rsp + nb331nf_innerk], 4 jl .nb331nf_odd_inner jmp .nb331nf_unroll_loop.nb331nf_odd_inner: add dword ptr [rsp + nb331nf_innerk], 4 jnz .nb331nf_odd_loop jmp .nb331nf_updateouterdata.nb331nf_odd_loop: mov rdx, [rsp + nb331nf_innerjjnr] ;# pointer to jjnr[k] mov eax, [rdx] add qword ptr [rsp + nb331nf_innerjjnr], 4 xorps xmm4, xmm4 movss xmm4, [rsp + nb331nf_iqO] mov rsi, [rbp + nb331nf_charge] movhps xmm4, [rsp + nb331nf_iqH] movss xmm3, [rsi + rax*4] ;# charge in xmm3 shufps xmm3, xmm3, 0 mulps xmm3, xmm4 movaps [rsp + nb331nf_qqO], xmm3 ;# use oxygen qq for storage xorps xmm6, xmm6 mov rsi, [rbp + nb331nf_type] mov ebx, [rsi + rax*4] mov rsi, [rbp + nb331nf_vdwparam] shl ebx, 1 add ebx, [rsp + nb331nf_ntia] movlps xmm6, [rsi + rbx*4] movaps xmm7, xmm6 shufps xmm6, xmm6, 252 ;# 11111100 shufps xmm7, xmm7, 253 ;# 11111101 movaps [rsp + nb331nf_c6], xmm6 movaps [rsp + nb331nf_c12], xmm7 mov rsi, [rbp + nb331nf_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 + nb331nf_ixO] movss xmm4, [rsp + nb331nf_iyO] movss xmm5, [rsp + nb331nf_izO] movlps xmm6, [rsp + nb331nf_ixH1] movlps xmm7, [rsp + nb331nf_ixH2] unpcklps xmm6, xmm7 movlhps xmm3, xmm6 movlps xmm6, [rsp + nb331nf_iyH1] movlps xmm7, [rsp + nb331nf_iyH2] unpcklps xmm6, xmm7 movlhps xmm4, xmm6 movlps xmm6, [rsp + nb331nf_izH1] movlps xmm7, [rsp + nb331nf_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 rsqrtps xmm5, xmm4 ;# lookup seed in xmm5 movaps xmm2, xmm5 mulps xmm5, xmm5 movaps xmm1, [rsp + nb331nf_three] mulps xmm5, xmm4 ;# rsq*lu*lu movaps xmm0, [rsp + nb331nf_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 mulps xmm4, xmm0 ;# xmm4=r movaps [rsp + nb331nf_rinvO], xmm0 mulps xmm4, [rsp + nb331nf_tsc] movhlps xmm7, xmm4 cvttps2pi mm6, xmm4 cvttps2pi mm7, xmm7 ;# mm6/mm7 contain lu indices cvtpi2ps xmm3, mm6 cvtpi2ps xmm7, mm7 movlhps xmm3, xmm7 subps xmm4, xmm3 movaps xmm1, xmm4 ;# xmm1=eps movaps xmm2, xmm1 mulps xmm2, xmm2 ;# xmm2=eps2 pslld mm6, 2 pslld mm7, 2 movd mm0, eax movd mm1, ecx movd mm2, edx mov rsi, [rbp + nb331nf_VFtab] movd eax, mm6 movd ecx, mm7 psrlq mm7, 32 movd edx, mm7 lea rax, [rax + rax*2] lea rcx, [rcx + rcx*2] lea rdx, [rdx + rdx*2] movlps xmm5, [rsi + rax*4] movlps xmm7, [rsi + rcx*4] movhps xmm7, [rsi + rdx*4] ;# got half coulomb table movaps xmm4, xmm5 shufps xmm4, xmm7, 136 ;# 10001000 shufps xmm5, xmm7, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 8] movlps xmm3, [rsi + rcx*4 + 8] movhps xmm3, [rsi + rdx*4 + 8] ;# other half of coulomb table movaps xmm6, xmm7 shufps xmm6, xmm3, 136 ;# 10001000 shufps xmm7, xmm3, 221 ;# 11011101 ;# 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 xmm0, [rsp + nb331nf_qqO] mulps xmm5, xmm1 ;# xmm5=eps*Fp addps xmm5, xmm4 ;# xmm5=VV mulps xmm5, xmm0 ;# vcoul=qq*VV ;# at this point mm5 contains vcoul ;# increment vcoul - then we can get rid of mm5 addps xmm5, [rsp + nb331nf_vctot] movaps [rsp + nb331nf_vctot], xmm5 ;# dispersion movlps xmm5, [rsi + rax*4 + 16] ;# half table movaps xmm4, xmm5 shufps xmm4, xmm4, 252 ;# 11111100 shufps xmm5, xmm5, 253 ;# 11111101 movlps xmm7, [rsi + rax*4 + 24] ;# other half of dispersion table movaps xmm6, xmm7 shufps xmm6, xmm6, 252 ;# 11111100 shufps xmm7, xmm7, 253 ;# 11111101 ;# dispersion table ready, in xmm4-xmm7 mulss xmm6, xmm1 ;# xmm6=Geps mulss xmm7, xmm2 ;# xmm7=Heps2 addss xmm5, xmm6 ;# Update Vvdwtot directly addss xmm5, xmm7 ;# xmm5=Fp mulss xmm5, xmm1 ;# xmm5=eps*Fp addss xmm5, xmm4 ;# xmm5=VV movaps xmm4, [rsp + nb331nf_c6] mulps xmm5, xmm4 ;# Vvdw6 ;# Update Vvdwtot directly addps xmm5, [rsp + nb331nf_Vvdwtot] movaps [rsp + nb331nf_Vvdwtot], xmm5 ;# repulsion movlps xmm5, [rsi + rax*4 + 32] ;# got half repulsion table movaps xmm4, xmm5 shufps xmm4, xmm4, 136 ;# 10001000 shufps xmm5, xmm5, 221 ;# 11011101 movlps xmm7, [rsi + rax*4 + 40] ;# other half of repulsion table movaps xmm6, xmm7 shufps xmm6, xmm6, 136 ;# 10001000 shufps xmm7, xmm7, 221 ;# 11011101 ;# repulsion 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 movaps xmm4, [rsp + nb331nf_c12] mulps xmm5, xmm4 ;# Vvdw12 addps xmm5, [rsp + nb331nf_Vvdwtot] ;# total nonbonded potential in xmm5 movaps [rsp + nb331nf_Vvdwtot], xmm5 dec dword ptr [rsp + nb331nf_innerk] jz .nb331nf_updateouterdata jmp .nb331nf_odd_loop.nb331nf_updateouterdata: ;# get n from stack mov esi, [rsp + nb331nf_n] ;# get group index for i particle mov rdx, [rbp + nb331nf_gid] ;# base of gid[] mov edx, [rdx + rsi*4] ;# ggid=gid[n] ;# accumulate total potential energy and update it movaps xmm7, [rsp + nb331nf_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 + nb331nf_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 + nb331nf_Vvdwtot] ;# accumulate movhlps xmm6, xmm7 addps xmm7, xmm6 ;# pos 0-1 in xmm7 have the sum now movaps xmm6, x⌨️ 快捷键说明
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