nb_kernel202_x86_64_sse2.intel_syntax.s
来自「最著名最快的分子模拟软件」· S 代码 · 共 2,314 行 · 第 1/5 页
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mulsd xmm6, xmm6 mulsd xmm7, xmm7 mulsd xmm8, xmm8 addsd xmm0, xmm1 addsd xmm0, xmm2 addsd xmm3, xmm4 addsd xmm3, xmm5 addsd xmm6, xmm7 addsd xmm6, xmm8 ;# start doing invsqrt for jH1 atoms cvtsd2ss xmm1, xmm0 cvtsd2ss xmm4, xmm3 cvtsd2ss xmm7, xmm6 rsqrtss xmm1, xmm1 rsqrtss xmm4, xmm4 rsqrtss xmm7, xmm7 cvtss2sd xmm1, xmm1 cvtss2sd xmm4, xmm4 cvtss2sd xmm7, xmm7 movsd xmm2, xmm1 movsd xmm5, xmm4 movsd xmm8, xmm7 mulsd xmm1, xmm1 ;# lu*lu mulsd xmm4, xmm4 ;# lu*lu mulsd xmm7, xmm7 ;# lu*lu movsd xmm9, [rsp + nb202_three] movsd xmm10, xmm9 movsd xmm11, xmm9 mulsd xmm1, xmm0 ;# rsq*lu*lu mulsd xmm4, xmm3 ;# rsq*lu*lu mulsd xmm7, xmm6 ;# rsq*lu*lu subsd xmm9, xmm1 subsd xmm10, xmm4 subsd xmm11, xmm7 ;# 3-rsq*lu*lu mulsd xmm9, xmm2 mulsd xmm10, xmm5 mulsd xmm11, xmm8 ;# lu*(3-rsq*lu*lu) movsd xmm15, [rsp + nb202_half] mulsd xmm9, xmm15 ;# first iteration for rinvOH1 mulsd xmm10, xmm15 ;# first iteration for rinvH1H1 mulsd xmm11, xmm15 ;# first iteration for rinvH2OH1 ;# second iteration step movsd xmm2, xmm9 movsd xmm5, xmm10 movsd xmm8, xmm11 mulsd xmm2, xmm2 ;# lu*lu mulsd xmm5, xmm5 ;# lu*lu mulsd xmm8, xmm8 ;# lu*lu movsd xmm1, [rsp + nb202_three] movsd xmm4, xmm1 movsd xmm7, xmm1 mulsd xmm2, xmm0 ;# rsq*lu*lu mulsd xmm5, xmm3 ;# rsq*lu*lu mulsd xmm8, xmm6 ;# rsq*lu*lu subsd xmm1, xmm2 subsd xmm4, xmm5 subsd xmm7, xmm8 ;# 3-rsq*lu*lu mulsd xmm9, xmm1 mulsd xmm10, xmm4 mulsd xmm11, xmm7 ;# lu*(3-rsq*lu*lu) movsd xmm15, [rsp + nb202_half] mulsd xmm9, xmm15 ;# rinvOH1 mulsd xmm10, xmm15 ;# rinvH1H1 mulsd xmm11, xmm15 ;# rinvH2H1 ;# H1 interactions ;# rsq in xmm0,xmm3,xmm6 ;# rinv in xmm9, xmm10, xmm11 movsd xmm1, xmm9 ;# copy of rinv movsd xmm4, xmm10 movsd xmm7, xmm11 movsd xmm2, [rsp + nb202_krf] mulsd xmm9, xmm9 ;# rinvsq mulsd xmm10, xmm10 mulsd xmm11, xmm11 mulsd xmm0, xmm2 ;# k*rsq mulsd xmm3, xmm2 mulsd xmm6, xmm2 movsd xmm2, xmm0 ;# copy of k*rsq movsd xmm5, xmm3 movsd xmm8, xmm6 addsd xmm2, xmm1 ;# rinv+krsq addsd xmm5, xmm4 addsd xmm8, xmm7 movsd xmm14, [rsp + nb202_crf] subsd xmm2, xmm14 ;# rinv+krsq-crf subsd xmm5, xmm14 subsd xmm8, xmm14 movsd xmm12, [rsp + nb202_qqOH] movsd xmm13, [rsp + nb202_qqHH] mulsd xmm2, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulsd xmm5, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulsd xmm8, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf) addsd xmm0, xmm0 ;# 2*krsq addsd xmm3, xmm3 addsd xmm6, xmm6 subsd xmm1, xmm0 ;# rinv-2*krsq subsd xmm4, xmm3 subsd xmm7, xmm6 mulsd xmm1, xmm12 ;# (rinv-2*krsq)*qq mulsd xmm4, xmm13 mulsd xmm7, xmm13 addsd xmm2, [rsp + nb202_vctot] addsd xmm5, xmm8 addsd xmm2, xmm5 movsd [rsp + nb202_vctot], xmm2 mulsd xmm9, xmm1 ;# fscal mulsd xmm10, xmm4 mulsd xmm11, xmm7 ;# move j H1 forces to xmm0-xmm2 movsd xmm0, [rdi + rax*8 + 24] movsd xmm1, [rdi + rax*8 + 32] movsd xmm2, [rdi + rax*8 + 40] movsd xmm7, xmm9 movsd xmm8, xmm9 movsd xmm13, xmm11 movsd xmm14, xmm11 movsd xmm15, xmm11 movsd xmm11, xmm10 movsd xmm12, xmm10 mulsd xmm7, [rsp + nb202_dxOH1] mulsd xmm8, [rsp + nb202_dyOH1] mulsd xmm9, [rsp + nb202_dzOH1] mulsd xmm10, [rsp + nb202_dxH1H1] mulsd xmm11, [rsp + nb202_dyH1H1] mulsd xmm12, [rsp + nb202_dzH1H1] mulsd xmm13, [rsp + nb202_dxH2H1] mulsd xmm14, [rsp + nb202_dyH2H1] mulsd xmm15, [rsp + nb202_dzH2H1] addsd xmm0, xmm7 addsd xmm1, xmm8 addsd xmm2, xmm9 addsd xmm7, [rsp + nb202_fixO] addsd xmm8, [rsp + nb202_fiyO] addsd xmm9, [rsp + nb202_fizO] addsd xmm0, xmm10 addsd xmm1, xmm11 addsd xmm2, xmm12 addsd xmm10, [rsp + nb202_fixH1] addsd xmm11, [rsp + nb202_fiyH1] addsd xmm12, [rsp + nb202_fizH1] addsd xmm0, xmm13 addsd xmm1, xmm14 addsd xmm2, xmm15 addsd xmm13, [rsp + nb202_fixH2] addsd xmm14, [rsp + nb202_fiyH2] addsd xmm15, [rsp + nb202_fizH2] movsd [rsp + nb202_fixO], xmm7 movsd [rsp + nb202_fiyO], xmm8 movsd [rsp + nb202_fizO], xmm9 movsd [rsp + nb202_fixH1], xmm10 movsd [rsp + nb202_fiyH1], xmm11 movsd [rsp + nb202_fizH1], xmm12 movsd [rsp + nb202_fixH2], xmm13 movsd [rsp + nb202_fiyH2], xmm14 movsd [rsp + nb202_fizH2], xmm15 ;# store back j H1 forces from xmm0-xmm2 movsd [rdi + rax*8 + 24], xmm0 movsd [rdi + rax*8 + 32], xmm1 movsd [rdi + rax*8 + 40], xmm2 ;# move j H2 coordinates to local temp variables movsd xmm0, [rsi + rax*8 + 48] movsd xmm1, [rsi + rax*8 + 56] movsd xmm2, [rsi + rax*8 + 64] ;# xmm0 = H2x ;# xmm1 = H2y ;# xmm2 = H2z movsd xmm3, xmm0 movsd xmm4, xmm1 movsd xmm5, xmm2 movsd xmm6, xmm0 movsd xmm7, xmm1 movsd xmm8, xmm2 subsd xmm0, [rsp + nb202_ixO] subsd xmm1, [rsp + nb202_iyO] subsd xmm2, [rsp + nb202_izO] subsd xmm3, [rsp + nb202_ixH1] subsd xmm4, [rsp + nb202_iyH1] subsd xmm5, [rsp + nb202_izH1] subsd xmm6, [rsp + nb202_ixH2] subsd xmm7, [rsp + nb202_iyH2] subsd xmm8, [rsp + nb202_izH2] movsd [rsp + nb202_dxOH2], xmm0 movsd [rsp + nb202_dyOH2], xmm1 movsd [rsp + nb202_dzOH2], xmm2 mulsd xmm0, xmm0 mulsd xmm1, xmm1 mulsd xmm2, xmm2 movsd [rsp + nb202_dxH1H2], xmm3 movsd [rsp + nb202_dyH1H2], xmm4 movsd [rsp + nb202_dzH1H2], xmm5 mulsd xmm3, xmm3 mulsd xmm4, xmm4 mulsd xmm5, xmm5 movsd [rsp + nb202_dxH2H2], xmm6 movsd [rsp + nb202_dyH2H2], xmm7 movsd [rsp + nb202_dzH2H2], xmm8 mulsd xmm6, xmm6 mulsd xmm7, xmm7 mulsd xmm8, xmm8 addsd xmm0, xmm1 addsd xmm0, xmm2 addsd xmm3, xmm4 addsd xmm3, xmm5 addsd xmm6, xmm7 addsd xmm6, xmm8 ;# start doing invsqrt for jH2 atoms cvtsd2ss xmm1, xmm0 cvtsd2ss xmm4, xmm3 cvtsd2ss xmm7, xmm6 rsqrtss xmm1, xmm1 rsqrtss xmm4, xmm4 rsqrtss xmm7, xmm7 cvtss2sd xmm1, xmm1 cvtss2sd xmm4, xmm4 cvtss2sd xmm7, xmm7 movsd xmm2, xmm1 movsd xmm5, xmm4 movsd xmm8, xmm7 mulsd xmm1, xmm1 ;# lu*lu mulsd xmm4, xmm4 ;# lu*lu mulsd xmm7, xmm7 ;# lu*lu movsd xmm9, [rsp + nb202_three] movsd xmm10, xmm9 movsd xmm11, xmm9 mulsd xmm1, xmm0 ;# rsq*lu*lu mulsd xmm4, xmm3 ;# rsq*lu*lu mulsd xmm7, xmm6 ;# rsq*lu*lu subsd xmm9, xmm1 subsd xmm10, xmm4 subsd xmm11, xmm7 ;# 3-rsq*lu*lu mulsd xmm9, xmm2 mulsd xmm10, xmm5 mulsd xmm11, xmm8 ;# lu*(3-rsq*lu*lu) movsd xmm15, [rsp + nb202_half] mulsd xmm9, xmm15 ;# first iteration for rinvOH2 mulsd xmm10, xmm15 ;# first iteration for rinvH1H2 mulsd xmm11, xmm15 ;# first iteration for rinvH2H2 ;# second iteration step movsd xmm2, xmm9 movsd xmm5, xmm10 movsd xmm8, xmm11 mulsd xmm2, xmm2 ;# lu*lu mulsd xmm5, xmm5 ;# lu*lu mulsd xmm8, xmm8 ;# lu*lu movsd xmm1, [rsp + nb202_three] movsd xmm4, xmm1 movsd xmm7, xmm1 mulsd xmm2, xmm0 ;# rsq*lu*lu mulsd xmm5, xmm3 ;# rsq*lu*lu mulsd xmm8, xmm6 ;# rsq*lu*lu subsd xmm1, xmm2 subsd xmm4, xmm5 subsd xmm7, xmm8 ;# 3-rsq*lu*lu mulsd xmm9, xmm1 mulsd xmm10, xmm4 mulsd xmm11, xmm7 ;# lu*(3-rsq*lu*lu) movsd xmm15, [rsp + nb202_half] mulsd xmm9, xmm15 ;# rinvOH2 mulsd xmm10, xmm15 ;# rinvH1H2 mulsd xmm11, xmm15 ;# rinvH2H2 ;# H2 interactions ;# rsq in xmm0,xmm3,xmm6 ;# rinv in xmm9, xmm10, xmm11 movsd xmm1, xmm9 ;# copy of rinv movsd xmm4, xmm10 movsd xmm7, xmm11 movsd xmm2, [rsp + nb202_krf] mulsd xmm9, xmm9 ;# rinvsq mulsd xmm10, xmm10 mulsd xmm11, xmm11 mulsd xmm0, xmm2 ;# k*rsq mulsd xmm3, xmm2 mulsd xmm6, xmm2 movsd xmm2, xmm0 ;# copy of k*rsq movsd xmm5, xmm3 movsd xmm8, xmm6 addsd xmm2, xmm1 ;# rinv+krsq addsd xmm5, xmm4 addsd xmm8, xmm7 movsd xmm14, [rsp + nb202_crf] subsd xmm2, xmm14 ;# rinv+krsq-crf subsd xmm5, xmm14 subsd xmm8, xmm14 movsd xmm12, [rsp + nb202_qqOH] movsd xmm13, [rsp + nb202_qqHH] mulsd xmm2, xmm12 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulsd xmm5, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf) mulsd xmm8, xmm13 ;# xmm6=voul=qq*(rinv+ krsq-crf) addsd xmm0, xmm0 ;# 2*krsq addsd xmm3, xmm3 addsd xmm6, xmm6 subsd xmm1, xmm0 ;# rinv-2*krsq subsd xmm4, xmm3 subsd xmm7, xmm6 mulsd xmm1, xmm12 ;# (rinv-2*krsq)*qq mulsd xmm4, xmm13 mulsd xmm7, xmm13 addsd xmm2, [rsp + nb202_vctot] addsd xmm5, xmm8 addsd xmm2, xmm5 movsd [rsp + nb202_vctot], xmm2 mulsd xmm9, xmm1 ;# fscal mulsd xmm10, xmm4 mulsd xmm11, xmm7 ;# move j H2 forces to xmm0-xmm2 movsd xmm0, [rdi + rax*8 + 48] movsd xmm1, [rdi + rax*8 + 56] movsd xmm2, [rdi + rax*8 + 64] movsd xmm7, xmm9 movsd xmm8, xmm9 movsd xmm13, xmm11 movsd xmm14, xmm11 movsd xmm15, xmm11 movsd xmm11, xmm10 movsd xmm12, xmm10 mulsd xmm7, [rsp + nb202_dxOH2] mulsd xmm8, [rsp + nb202_dyOH2] mulsd xmm9, [rsp + nb202_dzOH2] mulsd xmm10, [rsp + nb202_dxH1H2] mulsd xmm11, [rsp + nb202_dyH1H2] mulsd xmm12, [rsp + nb202_dzH1H2] mulsd xmm13, [rsp + nb202_dxH2H2] mulsd xmm14, [rsp + nb202_dyH2H2] mulsd xmm15, [rsp + nb202_dzH2H2] addsd xmm0, xmm7 addsd xmm1, xmm8 addsd xmm2, xmm9 addsd xmm7, [rsp + nb202_fixO] addsd xmm8, [rsp + nb202_fiyO] addsd xmm9, [rsp + nb202_fizO] addsd xmm0, xmm10 addsd xmm1, xmm11 addsd xmm2, xmm12 addsd xmm10, [rsp + nb202_fixH1] addsd xmm11, [rsp + nb202_fiyH1] addsd xmm12, [rsp + nb202_fizH1] addsd xmm0, xmm13 addsd xmm1, xmm14 addsd xmm2, xmm15 addsd xmm13, [rsp + nb202_fixH2] addsd xmm14, [rsp + nb202_fiyH2] addsd xmm15, [rsp + nb202_fizH2] movsd [rsp + nb202_fixO], xmm7 movsd [rsp + nb202_fiyO], xmm8 movsd [rsp + nb202_fizO], xmm9 movsd [rsp + nb202_fixH1], xmm10 movsd [rsp + nb202_fiyH1], xmm11 movsd [rsp + nb202_fizH1], xmm12 movsd [rsp + nb202_fixH2], xmm13 movsd [rsp + nb202_fiyH2], xmm14 movsd [rsp + nb202_fizH2], xmm15 ;# store back j H2 forces from xmm0-xmm2 movsd [rdi + rax*8 + 48], xmm0 movsd [rdi + rax*8 + 56], xmm1 movsd [rdi + rax*8 + 64], xmm2 .nb202_updateouterdata: mov ecx, [rsp + nb202_ii3] mov rdi, [rbp + nb202_faction] mov rsi, [rbp + nb202_fshift] mov edx, [rsp + nb202_is3] ;# accumulate Oi forces in xmm0, xmm1, xmm2 movapd xmm0, [rsp + nb202_fixO] movapd xmm1, [rsp + nb202_fiyO] movapd xmm2, [rsp + nb202_fizO] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 movapd xmm3, xmm0 movapd xmm4, xmm1 movapd xmm5, xmm2 ;# increment i force movsd xmm3, [rdi + rcx*8] movsd xmm4, [rdi + rcx*8 + 8] movsd xmm5, [rdi + rcx*8 + 16] subsd xmm3, xmm0 subsd xmm4, xmm1 subsd xmm5, xmm2 movsd [rdi + rcx*8], xmm3 movsd [rdi + rcx*8 + 8], xmm4 movsd [rdi + rcx*8 + 16], xmm5 ;# accumulate force in xmm6/xmm7 for fshift movapd xmm6, xmm0 movsd xmm7, xmm2 unpcklpd xmm6, xmm1 ;# accumulate H1i forces in xmm0, xmm1, xmm2 movapd xmm0, [rsp + nb202_fixH1] movapd xmm1, [rsp + nb202_fiyH1] movapd xmm2, [rsp + nb202_fizH1] movhlps xmm3, xmm0 movhlps xmm4, xmm1 movhlps xmm5, xmm2 addsd xmm0, xmm3 addsd xmm1, xmm4 addsd xmm2, xmm5 ;# sum is in low xmm0-xmm2 ⌨️ 快捷键说明
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