/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
__m128d velec,felec,velecsum,facel,crf,krf,krf2;
real *charge;
/* #endif */
- /* #if 'GeneralizedBorn' in KERNEL_ELEC */
- __m128i gbitab;
- __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
- __m128d minushalf = _mm_set1_pd(-0.5);
- real *invsqrta,*dvda,*gbtab;
- /* #endif */
/* #if KERNEL_VDW != 'None' */
int nvdwtype;
__m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
__m128d one_sixth = _mm_set1_pd(1.0/6.0);
__m128d one_twelfth = _mm_set1_pd(1.0/12.0);
/* #endif */
- /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
+ /* #if 'Table' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
__m128i vfitab;
__m128i ifour = _mm_set1_epi32(4);
__m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
/* #endif */
/* #endif */
- /* #if KERNEL_ELEC=='GeneralizedBorn' */
- invsqrta = fr->invsqrta;
- dvda = fr->dvda;
- gbtabscale = _mm_set1_pd(fr->gbtab->scale);
- gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
- /* #endif */
-
/* #if 'Water' in GEOMETRY_I */
/* Setup water-specific parameters */
inr = nlist->iinr[0];
/* #for I in PARTICLES_ELEC_I */
iq{I} = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+{I}));
/* #define OUTERFLOPS OUTERFLOPS+1 */
- /* #if KERNEL_ELEC=='GeneralizedBorn' */
- isai{I} = _mm_load1_pd(invsqrta+inr+{I});
- /* #endif */
/* #endfor */
/* #for I in PARTICLES_VDW_I */
vdwioffset{I} = 2*nvdwtype*vdwtype[inr+{I}];
/* #if KERNEL_ELEC != 'None' */
velecsum = _mm_setzero_pd();
/* #endif */
- /* #if 'GeneralizedBorn' in KERNEL_ELEC */
- vgbsum = _mm_setzero_pd();
- /* #endif */
/* #if KERNEL_VDW != 'None' */
vvdwsum = _mm_setzero_pd();
/* #endif */
/* #endif */
- /* #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
- dvdasum = _mm_setzero_pd();
- /* #endif */
/* #for ROUND in ['Loop','Epilogue'] */
/* #else */
jq{J} = _mm_load_sd(charge+jnrA+{J});
/* #endif */
- /* #if KERNEL_ELEC=='GeneralizedBorn' */
- /* #if ROUND =='Loop' */
- isaj{J} = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+{J},invsqrta+jnrB+{J});
- /* #else */
- isaj{J} = _mm_load_sd(invsqrta+jnrA+{J});
- /* #endif */
- /* #endif */
/* #endfor */
/* #for J in PARTICLES_VDW_J */
vdwjidx{J}A = 2*vdwtype[jnrA+{J}];
/* #define INNERFLOPS INNERFLOPS+3 */
/* #endif */
- /* #elif KERNEL_ELEC=='GeneralizedBorn' */
-
- /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
- isaprod = _mm_mul_pd(isai{I},isaj{J});
- gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq{I}{J},_mm_mul_pd(isaprod,gbinvepsdiff)));
- gbscale = _mm_mul_pd(isaprod,gbtabscale);
- /* #define INNERFLOPS INNERFLOPS+5 */
-
- /* Calculate generalized born table index - this is a separate table from the normal one,
- * but we use the same procedure by multiplying r with scale and truncating to integer.
- */
- rt = _mm_mul_pd(r{I}{J},gbscale);
- gbitab = _mm_cvttpd_epi32(rt);
- gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
- gbitab = _mm_slli_epi32(gbitab,2);
-
- Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
- /* #if ROUND == 'Loop' */
- F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
- /* #else */
- F = _mm_setzero_pd();
- /* #endif */
- GMX_MM_TRANSPOSE2_PD(Y,F);
- G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
- /* #if ROUND == 'Loop' */
- H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
- /* #else */
- H = _mm_setzero_pd();
- /* #endif */
- GMX_MM_TRANSPOSE2_PD(G,H);
- Heps = _mm_mul_pd(gbeps,H);
- Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
- VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
- vgb = _mm_mul_pd(gbqqfactor,VV);
- /* #define INNERFLOPS INNERFLOPS+10 */
-
- /* #if 'Force' in KERNEL_VF */
- FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
- fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
- dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r{I}{J})));
- /* #if ROUND == 'Epilogue' */
- dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
- /* #endif */
- dvdasum = _mm_add_pd(dvdasum,dvdatmp);
- /* #if ROUND == 'Loop' */
- gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
- /* #else */
- gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
- /* #endif */
- /* #define INNERFLOPS INNERFLOPS+13 */
- /* #endif */
- velec = _mm_mul_pd(qq{I}{J},rinv{I}{J});
- /* #define INNERFLOPS INNERFLOPS+1 */
- /* #if 'Force' in KERNEL_VF */
- felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv{I}{J}),fgb),rinv{I}{J});
- /* #define INNERFLOPS INNERFLOPS+3 */
- /* #endif */
-
/* #elif KERNEL_ELEC=='Ewald' */
/* EWALD ELECTROSTATICS */
/* #endif */
velecsum = _mm_add_pd(velecsum,velec);
/* #define INNERFLOPS INNERFLOPS+1 */
- /* #if KERNEL_ELEC=='GeneralizedBorn' */
- /* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
- vgb = _mm_and_pd(vgb,cutoff_mask);
- /* #define INNERFLOPS INNERFLOPS+1 */
- /* #endif */
- /* #if ROUND == 'Epilogue' */
- vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
- /* #endif */
- vgbsum = _mm_add_pd(vgbsum,vgb);
- /* #define INNERFLOPS INNERFLOPS+1 */
- /* #endif */
/* #endif */
/* #if 'vdw' in INTERACTION_FLAGS[I][J] */
/* #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
/* #define OUTERFLOPS OUTERFLOPS+1 */
/* #endif */
- /* #if 'GeneralizedBorn' in KERNEL_ELEC */
- gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
- /* #define OUTERFLOPS OUTERFLOPS+1 */
- /* #endif */
/* #if KERNEL_VDW != 'None' */
gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
/* #define OUTERFLOPS OUTERFLOPS+1 */
/* #endif */
/* #endif */
- /* #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
- dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai{I},isai{I}));
- gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
- /* #endif */
/* Increment number of inner iterations */
inneriter += j_index_end - j_index_start;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff