-/*
- * This file is part of the GROMACS molecular simulation package.
- *
- * Copyright (c) 2012,2013,2014,2015,2017, 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.
- *
- * GROMACS is free software; you can redistribute it and/or
- * modify it under the terms of the GNU Lesser General Public License
- * as published by the Free Software Foundation; either version 2.1
- * of the License, or (at your option) any later version.
- *
- * GROMACS is distributed in the hope that it will be useful,
- * but WITHOUT ANY WARRANTY; without even the implied warranty of
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
- * Lesser General Public License for more details.
- *
- * You should have received a copy of the GNU Lesser General Public
- * License along with GROMACS; if not, see
- * http://www.gnu.org/licenses, or write to the Free Software Foundation,
- * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
- */
-/*
- * Note: this file was generated by the GROMACS avx_256_single kernel generator.
- */
-#include "gmxpre.h"
-
-#include "config.h"
-
-#include <math.h>
-
-#include "../nb_kernel.h"
-#include "gromacs/gmxlib/nrnb.h"
-
-#include "kernelutil_x86_avx_256_single.h"
-
-/*
- * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_single
- * Electrostatics interaction: GeneralizedBorn
- * VdW interaction: CubicSplineTable
- * Geometry: Particle-Particle
- * Calculate force/pot: PotentialAndForce
- */
-void
-nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_single
- (t_nblist * gmx_restrict nlist,
- rvec * gmx_restrict xx,
- rvec * gmx_restrict ff,
- struct t_forcerec * gmx_restrict fr,
- t_mdatoms * gmx_restrict mdatoms,
- nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
- t_nrnb * gmx_restrict nrnb)
-{
- /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
- * just 0 for non-waters.
- * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
- * jnr indices corresponding to data put in the four positions in the SIMD register.
- */
- int i_shift_offset,i_coord_offset,outeriter,inneriter;
- int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
- int jnrA,jnrB,jnrC,jnrD;
- int jnrE,jnrF,jnrG,jnrH;
- int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
- int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
- int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
- int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
- int *iinr,*jindex,*jjnr,*shiftidx,*gid;
- real rcutoff_scalar;
- real *shiftvec,*fshift,*x,*f;
- real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
- real scratch[4*DIM];
- __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
- real * vdwioffsetptr0;
- __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
- int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
- __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
- __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
- __m256 velec,felec,velecsum,facel,crf,krf,krf2;
- real *charge;
- __m256i gbitab;
- __m128i gbitab_lo,gbitab_hi;
- __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
- __m256 minushalf = _mm256_set1_ps(-0.5);
- real *invsqrta,*dvda,*gbtab;
- int nvdwtype;
- __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
- int *vdwtype;
- real *vdwparam;
- __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
- __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
- __m256i vfitab;
- __m128i vfitab_lo,vfitab_hi;
- __m128i ifour = _mm_set1_epi32(4);
- __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
- real *vftab;
- __m256 dummy_mask,cutoff_mask;
- __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
- __m256 one = _mm256_set1_ps(1.0);
- __m256 two = _mm256_set1_ps(2.0);
- x = xx[0];
- f = ff[0];
-
- nri = nlist->nri;
- iinr = nlist->iinr;
- jindex = nlist->jindex;
- jjnr = nlist->jjnr;
- shiftidx = nlist->shift;
- gid = nlist->gid;
- shiftvec = fr->shift_vec[0];
- fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->ic->epsfac);
- charge = mdatoms->chargeA;
- nvdwtype = fr->ntype;
- vdwparam = fr->nbfp;
- vdwtype = mdatoms->typeA;
-
- vftab = kernel_data->table_vdw->data;
- vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
-
- invsqrta = fr->invsqrta;
- dvda = fr->dvda;
- gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
- gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
-
- /* Avoid stupid compiler warnings */
- jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
- j_coord_offsetA = 0;
- j_coord_offsetB = 0;
- j_coord_offsetC = 0;
- j_coord_offsetD = 0;
- j_coord_offsetE = 0;
- j_coord_offsetF = 0;
- j_coord_offsetG = 0;
- j_coord_offsetH = 0;
-
- outeriter = 0;
- inneriter = 0;
-
- for(iidx=0;iidx<4*DIM;iidx++)
- {
- scratch[iidx] = 0.0;
- }
-
- /* Start outer loop over neighborlists */
- for(iidx=0; iidx<nri; iidx++)
- {
- /* Load shift vector for this list */
- i_shift_offset = DIM*shiftidx[iidx];
-
- /* Load limits for loop over neighbors */
- j_index_start = jindex[iidx];
- j_index_end = jindex[iidx+1];
-
- /* Get outer coordinate index */
- inr = iinr[iidx];
- i_coord_offset = DIM*inr;
-
- /* Load i particle coords and add shift vector */
- gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
-
- fix0 = _mm256_setzero_ps();
- fiy0 = _mm256_setzero_ps();
- fiz0 = _mm256_setzero_ps();
-
- /* Load parameters for i particles */
- iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
- isai0 = _mm256_set1_ps(invsqrta[inr+0]);
- vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
-
- /* Reset potential sums */
- velecsum = _mm256_setzero_ps();
- vgbsum = _mm256_setzero_ps();
- vvdwsum = _mm256_setzero_ps();
- dvdasum = _mm256_setzero_ps();
-
- /* Start inner kernel loop */
- for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrA = jjnr[jidx];
- jnrB = jjnr[jidx+1];
- jnrC = jjnr[jidx+2];
- jnrD = jjnr[jidx+3];
- jnrE = jjnr[jidx+4];
- jnrF = jjnr[jidx+5];
- jnrG = jjnr[jidx+6];
- jnrH = jjnr[jidx+7];
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
- j_coord_offsetC = DIM*jnrC;
- j_coord_offsetD = DIM*jnrD;
- j_coord_offsetE = DIM*jnrE;
- j_coord_offsetF = DIM*jnrF;
- j_coord_offsetG = DIM*jnrG;
- j_coord_offsetH = DIM*jnrH;
-
- /* load j atom coordinates */
- gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
- x+j_coord_offsetC,x+j_coord_offsetD,
- x+j_coord_offsetE,x+j_coord_offsetF,
- x+j_coord_offsetG,x+j_coord_offsetH,
- &jx0,&jy0,&jz0);
-
- /* Calculate displacement vector */
- dx00 = _mm256_sub_ps(ix0,jx0);
- dy00 = _mm256_sub_ps(iy0,jy0);
- dz00 = _mm256_sub_ps(iz0,jz0);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
-
- rinv00 = avx256_invsqrt_f(rsq00);
-
- /* Load parameters for j particles */
- jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
- charge+jnrC+0,charge+jnrD+0,
- charge+jnrE+0,charge+jnrF+0,
- charge+jnrG+0,charge+jnrH+0);
- isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
- invsqrta+jnrC+0,invsqrta+jnrD+0,
- invsqrta+jnrE+0,invsqrta+jnrF+0,
- invsqrta+jnrG+0,invsqrta+jnrH+0);
- vdwjidx0A = 2*vdwtype[jnrA+0];
- vdwjidx0B = 2*vdwtype[jnrB+0];
- vdwjidx0C = 2*vdwtype[jnrC+0];
- vdwjidx0D = 2*vdwtype[jnrD+0];
- vdwjidx0E = 2*vdwtype[jnrE+0];
- vdwjidx0F = 2*vdwtype[jnrF+0];
- vdwjidx0G = 2*vdwtype[jnrG+0];
- vdwjidx0H = 2*vdwtype[jnrH+0];
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- r00 = _mm256_mul_ps(rsq00,rinv00);
-
- /* Compute parameters for interactions between i and j atoms */
- qq00 = _mm256_mul_ps(iq0,jq0);
- gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
- vdwioffsetptr0+vdwjidx0B,
- vdwioffsetptr0+vdwjidx0C,
- vdwioffsetptr0+vdwjidx0D,
- vdwioffsetptr0+vdwjidx0E,
- vdwioffsetptr0+vdwjidx0F,
- vdwioffsetptr0+vdwjidx0G,
- vdwioffsetptr0+vdwjidx0H,
- &c6_00,&c12_00);
-
- /* Calculate table index by multiplying r with table scale and truncate to integer */
- rt = _mm256_mul_ps(r00,vftabscale);
- vfitab = _mm256_cvttps_epi32(rt);
- vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
- vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
- vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
- vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
-
- /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
- isaprod = _mm256_mul_ps(isai0,isaj0);
- gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
- gbscale = _mm256_mul_ps(isaprod,gbtabscale);
-
- /* 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 = _mm256_mul_ps(r00,gbscale);
- gbitab = _mm256_cvttps_epi32(rt);
- gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
- gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
- gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
- gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
- Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(gbeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
- vgb = _mm256_mul_ps(gbqqfactor,VV);
-
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
- dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
- dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
- fjptrA = dvda+jnrA;
- fjptrB = dvda+jnrB;
- fjptrC = dvda+jnrC;
- fjptrD = dvda+jnrD;
- fjptrE = dvda+jnrE;
- fjptrF = dvda+jnrF;
- fjptrG = dvda+jnrG;
- fjptrH = dvda+jnrH;
- gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
- _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
- velec = _mm256_mul_ps(qq00,rinv00);
- felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
-
- /* CUBIC SPLINE TABLE DISPERSION */
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
- vvdw6 = _mm256_mul_ps(c6_00,VV);
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw6 = _mm256_mul_ps(c6_00,FF);
-
- /* CUBIC SPLINE TABLE REPULSION */
- vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
- vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
- vvdw12 = _mm256_mul_ps(c12_00,VV);
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw12 = _mm256_mul_ps(c12_00,FF);
- vvdw = _mm256_add_ps(vvdw12,vvdw6);
- fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velecsum = _mm256_add_ps(velecsum,velec);
- vgbsum = _mm256_add_ps(vgbsum,vgb);
- vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
-
- fscal = _mm256_add_ps(felec,fvdw);
-
- /* Calculate temporary vectorial force */
- tx = _mm256_mul_ps(fscal,dx00);
- ty = _mm256_mul_ps(fscal,dy00);
- tz = _mm256_mul_ps(fscal,dz00);
-
- /* Update vectorial force */
- fix0 = _mm256_add_ps(fix0,tx);
- fiy0 = _mm256_add_ps(fiy0,ty);
- fiz0 = _mm256_add_ps(fiz0,tz);
-
- fjptrA = f+j_coord_offsetA;
- fjptrB = f+j_coord_offsetB;
- fjptrC = f+j_coord_offsetC;
- fjptrD = f+j_coord_offsetD;
- fjptrE = f+j_coord_offsetE;
- fjptrF = f+j_coord_offsetF;
- fjptrG = f+j_coord_offsetG;
- fjptrH = f+j_coord_offsetH;
- gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
-
- /* Inner loop uses 91 flops */
- }
-
- if(jidx<j_index_end)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrlistA = jjnr[jidx];
- jnrlistB = jjnr[jidx+1];
- jnrlistC = jjnr[jidx+2];
- jnrlistD = jjnr[jidx+3];
- jnrlistE = jjnr[jidx+4];
- jnrlistF = jjnr[jidx+5];
- jnrlistG = jjnr[jidx+6];
- jnrlistH = jjnr[jidx+7];
- /* Sign of each element will be negative for non-real atoms.
- * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
- * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
- */
- dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
- gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
-
- jnrA = (jnrlistA>=0) ? jnrlistA : 0;
- jnrB = (jnrlistB>=0) ? jnrlistB : 0;
- jnrC = (jnrlistC>=0) ? jnrlistC : 0;
- jnrD = (jnrlistD>=0) ? jnrlistD : 0;
- jnrE = (jnrlistE>=0) ? jnrlistE : 0;
- jnrF = (jnrlistF>=0) ? jnrlistF : 0;
- jnrG = (jnrlistG>=0) ? jnrlistG : 0;
- jnrH = (jnrlistH>=0) ? jnrlistH : 0;
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
- j_coord_offsetC = DIM*jnrC;
- j_coord_offsetD = DIM*jnrD;
- j_coord_offsetE = DIM*jnrE;
- j_coord_offsetF = DIM*jnrF;
- j_coord_offsetG = DIM*jnrG;
- j_coord_offsetH = DIM*jnrH;
-
- /* load j atom coordinates */
- gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
- x+j_coord_offsetC,x+j_coord_offsetD,
- x+j_coord_offsetE,x+j_coord_offsetF,
- x+j_coord_offsetG,x+j_coord_offsetH,
- &jx0,&jy0,&jz0);
-
- /* Calculate displacement vector */
- dx00 = _mm256_sub_ps(ix0,jx0);
- dy00 = _mm256_sub_ps(iy0,jy0);
- dz00 = _mm256_sub_ps(iz0,jz0);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
-
- rinv00 = avx256_invsqrt_f(rsq00);
-
- /* Load parameters for j particles */
- jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
- charge+jnrC+0,charge+jnrD+0,
- charge+jnrE+0,charge+jnrF+0,
- charge+jnrG+0,charge+jnrH+0);
- isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
- invsqrta+jnrC+0,invsqrta+jnrD+0,
- invsqrta+jnrE+0,invsqrta+jnrF+0,
- invsqrta+jnrG+0,invsqrta+jnrH+0);
- vdwjidx0A = 2*vdwtype[jnrA+0];
- vdwjidx0B = 2*vdwtype[jnrB+0];
- vdwjidx0C = 2*vdwtype[jnrC+0];
- vdwjidx0D = 2*vdwtype[jnrD+0];
- vdwjidx0E = 2*vdwtype[jnrE+0];
- vdwjidx0F = 2*vdwtype[jnrF+0];
- vdwjidx0G = 2*vdwtype[jnrG+0];
- vdwjidx0H = 2*vdwtype[jnrH+0];
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- r00 = _mm256_mul_ps(rsq00,rinv00);
- r00 = _mm256_andnot_ps(dummy_mask,r00);
-
- /* Compute parameters for interactions between i and j atoms */
- qq00 = _mm256_mul_ps(iq0,jq0);
- gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
- vdwioffsetptr0+vdwjidx0B,
- vdwioffsetptr0+vdwjidx0C,
- vdwioffsetptr0+vdwjidx0D,
- vdwioffsetptr0+vdwjidx0E,
- vdwioffsetptr0+vdwjidx0F,
- vdwioffsetptr0+vdwjidx0G,
- vdwioffsetptr0+vdwjidx0H,
- &c6_00,&c12_00);
-
- /* Calculate table index by multiplying r with table scale and truncate to integer */
- rt = _mm256_mul_ps(r00,vftabscale);
- vfitab = _mm256_cvttps_epi32(rt);
- vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
- vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
- vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
- vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
-
- /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
- isaprod = _mm256_mul_ps(isai0,isaj0);
- gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
- gbscale = _mm256_mul_ps(isaprod,gbtabscale);
-
- /* 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 = _mm256_mul_ps(r00,gbscale);
- gbitab = _mm256_cvttps_epi32(rt);
- gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
- gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
- gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
- gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
- Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(gbeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
- vgb = _mm256_mul_ps(gbqqfactor,VV);
-
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
- dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
- dvdatmp = _mm256_andnot_ps(dummy_mask,dvdatmp);
- dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
- /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
- fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
- fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
- fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
- fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
- fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
- fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
- fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
- fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
- gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
- _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
- velec = _mm256_mul_ps(qq00,rinv00);
- felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
-
- /* CUBIC SPLINE TABLE DISPERSION */
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
- vvdw6 = _mm256_mul_ps(c6_00,VV);
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw6 = _mm256_mul_ps(c6_00,FF);
-
- /* CUBIC SPLINE TABLE REPULSION */
- vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
- vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
- vvdw12 = _mm256_mul_ps(c12_00,VV);
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw12 = _mm256_mul_ps(c12_00,FF);
- vvdw = _mm256_add_ps(vvdw12,vvdw6);
- fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _mm256_andnot_ps(dummy_mask,velec);
- velecsum = _mm256_add_ps(velecsum,velec);
- vgb = _mm256_andnot_ps(dummy_mask,vgb);
- vgbsum = _mm256_add_ps(vgbsum,vgb);
- vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
- vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
-
- fscal = _mm256_add_ps(felec,fvdw);
-
- fscal = _mm256_andnot_ps(dummy_mask,fscal);
-
- /* Calculate temporary vectorial force */
- tx = _mm256_mul_ps(fscal,dx00);
- ty = _mm256_mul_ps(fscal,dy00);
- tz = _mm256_mul_ps(fscal,dz00);
-
- /* Update vectorial force */
- fix0 = _mm256_add_ps(fix0,tx);
- fiy0 = _mm256_add_ps(fiy0,ty);
- fiz0 = _mm256_add_ps(fiz0,tz);
-
- fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
- fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
- fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
- fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
- fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
- fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
- fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
- fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
- gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
-
- /* Inner loop uses 92 flops */
- }
-
- /* End of innermost loop */
-
- gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
- f+i_coord_offset,fshift+i_shift_offset);
-
- ggid = gid[iidx];
- /* Update potential energies */
- gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
- gmx_mm256_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
- gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
- dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
- gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
-
- /* Increment number of inner iterations */
- inneriter += j_index_end - j_index_start;
-
- /* Outer loop uses 10 flops */
- }
-
- /* Increment number of outer iterations */
- outeriter += nri;
-
- /* Update outer/inner flops */
-
- inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
-}
-/*
- * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
- * Electrostatics interaction: GeneralizedBorn
- * VdW interaction: CubicSplineTable
- * Geometry: Particle-Particle
- * Calculate force/pot: Force
- */
-void
-nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
- (t_nblist * gmx_restrict nlist,
- rvec * gmx_restrict xx,
- rvec * gmx_restrict ff,
- struct t_forcerec * gmx_restrict fr,
- t_mdatoms * gmx_restrict mdatoms,
- nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
- t_nrnb * gmx_restrict nrnb)
-{
- /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
- * just 0 for non-waters.
- * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
- * jnr indices corresponding to data put in the four positions in the SIMD register.
- */
- int i_shift_offset,i_coord_offset,outeriter,inneriter;
- int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
- int jnrA,jnrB,jnrC,jnrD;
- int jnrE,jnrF,jnrG,jnrH;
- int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
- int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
- int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
- int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
- int *iinr,*jindex,*jjnr,*shiftidx,*gid;
- real rcutoff_scalar;
- real *shiftvec,*fshift,*x,*f;
- real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
- real scratch[4*DIM];
- __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
- real * vdwioffsetptr0;
- __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
- int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
- __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
- __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
- __m256 velec,felec,velecsum,facel,crf,krf,krf2;
- real *charge;
- __m256i gbitab;
- __m128i gbitab_lo,gbitab_hi;
- __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
- __m256 minushalf = _mm256_set1_ps(-0.5);
- real *invsqrta,*dvda,*gbtab;
- int nvdwtype;
- __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
- int *vdwtype;
- real *vdwparam;
- __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
- __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
- __m256i vfitab;
- __m128i vfitab_lo,vfitab_hi;
- __m128i ifour = _mm_set1_epi32(4);
- __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
- real *vftab;
- __m256 dummy_mask,cutoff_mask;
- __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
- __m256 one = _mm256_set1_ps(1.0);
- __m256 two = _mm256_set1_ps(2.0);
- x = xx[0];
- f = ff[0];
-
- nri = nlist->nri;
- iinr = nlist->iinr;
- jindex = nlist->jindex;
- jjnr = nlist->jjnr;
- shiftidx = nlist->shift;
- gid = nlist->gid;
- shiftvec = fr->shift_vec[0];
- fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->ic->epsfac);
- charge = mdatoms->chargeA;
- nvdwtype = fr->ntype;
- vdwparam = fr->nbfp;
- vdwtype = mdatoms->typeA;
-
- vftab = kernel_data->table_vdw->data;
- vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
-
- invsqrta = fr->invsqrta;
- dvda = fr->dvda;
- gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
- gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
-
- /* Avoid stupid compiler warnings */
- jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
- j_coord_offsetA = 0;
- j_coord_offsetB = 0;
- j_coord_offsetC = 0;
- j_coord_offsetD = 0;
- j_coord_offsetE = 0;
- j_coord_offsetF = 0;
- j_coord_offsetG = 0;
- j_coord_offsetH = 0;
-
- outeriter = 0;
- inneriter = 0;
-
- for(iidx=0;iidx<4*DIM;iidx++)
- {
- scratch[iidx] = 0.0;
- }
-
- /* Start outer loop over neighborlists */
- for(iidx=0; iidx<nri; iidx++)
- {
- /* Load shift vector for this list */
- i_shift_offset = DIM*shiftidx[iidx];
-
- /* Load limits for loop over neighbors */
- j_index_start = jindex[iidx];
- j_index_end = jindex[iidx+1];
-
- /* Get outer coordinate index */
- inr = iinr[iidx];
- i_coord_offset = DIM*inr;
-
- /* Load i particle coords and add shift vector */
- gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
-
- fix0 = _mm256_setzero_ps();
- fiy0 = _mm256_setzero_ps();
- fiz0 = _mm256_setzero_ps();
-
- /* Load parameters for i particles */
- iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
- isai0 = _mm256_set1_ps(invsqrta[inr+0]);
- vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
-
- dvdasum = _mm256_setzero_ps();
-
- /* Start inner kernel loop */
- for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrA = jjnr[jidx];
- jnrB = jjnr[jidx+1];
- jnrC = jjnr[jidx+2];
- jnrD = jjnr[jidx+3];
- jnrE = jjnr[jidx+4];
- jnrF = jjnr[jidx+5];
- jnrG = jjnr[jidx+6];
- jnrH = jjnr[jidx+7];
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
- j_coord_offsetC = DIM*jnrC;
- j_coord_offsetD = DIM*jnrD;
- j_coord_offsetE = DIM*jnrE;
- j_coord_offsetF = DIM*jnrF;
- j_coord_offsetG = DIM*jnrG;
- j_coord_offsetH = DIM*jnrH;
-
- /* load j atom coordinates */
- gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
- x+j_coord_offsetC,x+j_coord_offsetD,
- x+j_coord_offsetE,x+j_coord_offsetF,
- x+j_coord_offsetG,x+j_coord_offsetH,
- &jx0,&jy0,&jz0);
-
- /* Calculate displacement vector */
- dx00 = _mm256_sub_ps(ix0,jx0);
- dy00 = _mm256_sub_ps(iy0,jy0);
- dz00 = _mm256_sub_ps(iz0,jz0);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
-
- rinv00 = avx256_invsqrt_f(rsq00);
-
- /* Load parameters for j particles */
- jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
- charge+jnrC+0,charge+jnrD+0,
- charge+jnrE+0,charge+jnrF+0,
- charge+jnrG+0,charge+jnrH+0);
- isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
- invsqrta+jnrC+0,invsqrta+jnrD+0,
- invsqrta+jnrE+0,invsqrta+jnrF+0,
- invsqrta+jnrG+0,invsqrta+jnrH+0);
- vdwjidx0A = 2*vdwtype[jnrA+0];
- vdwjidx0B = 2*vdwtype[jnrB+0];
- vdwjidx0C = 2*vdwtype[jnrC+0];
- vdwjidx0D = 2*vdwtype[jnrD+0];
- vdwjidx0E = 2*vdwtype[jnrE+0];
- vdwjidx0F = 2*vdwtype[jnrF+0];
- vdwjidx0G = 2*vdwtype[jnrG+0];
- vdwjidx0H = 2*vdwtype[jnrH+0];
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- r00 = _mm256_mul_ps(rsq00,rinv00);
-
- /* Compute parameters for interactions between i and j atoms */
- qq00 = _mm256_mul_ps(iq0,jq0);
- gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
- vdwioffsetptr0+vdwjidx0B,
- vdwioffsetptr0+vdwjidx0C,
- vdwioffsetptr0+vdwjidx0D,
- vdwioffsetptr0+vdwjidx0E,
- vdwioffsetptr0+vdwjidx0F,
- vdwioffsetptr0+vdwjidx0G,
- vdwioffsetptr0+vdwjidx0H,
- &c6_00,&c12_00);
-
- /* Calculate table index by multiplying r with table scale and truncate to integer */
- rt = _mm256_mul_ps(r00,vftabscale);
- vfitab = _mm256_cvttps_epi32(rt);
- vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
- vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
- vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
- vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
-
- /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
- isaprod = _mm256_mul_ps(isai0,isaj0);
- gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
- gbscale = _mm256_mul_ps(isaprod,gbtabscale);
-
- /* 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 = _mm256_mul_ps(r00,gbscale);
- gbitab = _mm256_cvttps_epi32(rt);
- gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
- gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
- gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
- gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
- Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(gbeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
- vgb = _mm256_mul_ps(gbqqfactor,VV);
-
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
- dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
- dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
- fjptrA = dvda+jnrA;
- fjptrB = dvda+jnrB;
- fjptrC = dvda+jnrC;
- fjptrD = dvda+jnrD;
- fjptrE = dvda+jnrE;
- fjptrF = dvda+jnrF;
- fjptrG = dvda+jnrG;
- fjptrH = dvda+jnrH;
- gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
- _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
- velec = _mm256_mul_ps(qq00,rinv00);
- felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
-
- /* CUBIC SPLINE TABLE DISPERSION */
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw6 = _mm256_mul_ps(c6_00,FF);
-
- /* CUBIC SPLINE TABLE REPULSION */
- vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
- vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw12 = _mm256_mul_ps(c12_00,FF);
- fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
-
- fscal = _mm256_add_ps(felec,fvdw);
-
- /* Calculate temporary vectorial force */
- tx = _mm256_mul_ps(fscal,dx00);
- ty = _mm256_mul_ps(fscal,dy00);
- tz = _mm256_mul_ps(fscal,dz00);
-
- /* Update vectorial force */
- fix0 = _mm256_add_ps(fix0,tx);
- fiy0 = _mm256_add_ps(fiy0,ty);
- fiz0 = _mm256_add_ps(fiz0,tz);
-
- fjptrA = f+j_coord_offsetA;
- fjptrB = f+j_coord_offsetB;
- fjptrC = f+j_coord_offsetC;
- fjptrD = f+j_coord_offsetD;
- fjptrE = f+j_coord_offsetE;
- fjptrF = f+j_coord_offsetF;
- fjptrG = f+j_coord_offsetG;
- fjptrH = f+j_coord_offsetH;
- gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
-
- /* Inner loop uses 81 flops */
- }
-
- if(jidx<j_index_end)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrlistA = jjnr[jidx];
- jnrlistB = jjnr[jidx+1];
- jnrlistC = jjnr[jidx+2];
- jnrlistD = jjnr[jidx+3];
- jnrlistE = jjnr[jidx+4];
- jnrlistF = jjnr[jidx+5];
- jnrlistG = jjnr[jidx+6];
- jnrlistH = jjnr[jidx+7];
- /* Sign of each element will be negative for non-real atoms.
- * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
- * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
- */
- dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
- gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
-
- jnrA = (jnrlistA>=0) ? jnrlistA : 0;
- jnrB = (jnrlistB>=0) ? jnrlistB : 0;
- jnrC = (jnrlistC>=0) ? jnrlistC : 0;
- jnrD = (jnrlistD>=0) ? jnrlistD : 0;
- jnrE = (jnrlistE>=0) ? jnrlistE : 0;
- jnrF = (jnrlistF>=0) ? jnrlistF : 0;
- jnrG = (jnrlistG>=0) ? jnrlistG : 0;
- jnrH = (jnrlistH>=0) ? jnrlistH : 0;
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
- j_coord_offsetC = DIM*jnrC;
- j_coord_offsetD = DIM*jnrD;
- j_coord_offsetE = DIM*jnrE;
- j_coord_offsetF = DIM*jnrF;
- j_coord_offsetG = DIM*jnrG;
- j_coord_offsetH = DIM*jnrH;
-
- /* load j atom coordinates */
- gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
- x+j_coord_offsetC,x+j_coord_offsetD,
- x+j_coord_offsetE,x+j_coord_offsetF,
- x+j_coord_offsetG,x+j_coord_offsetH,
- &jx0,&jy0,&jz0);
-
- /* Calculate displacement vector */
- dx00 = _mm256_sub_ps(ix0,jx0);
- dy00 = _mm256_sub_ps(iy0,jy0);
- dz00 = _mm256_sub_ps(iz0,jz0);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
-
- rinv00 = avx256_invsqrt_f(rsq00);
-
- /* Load parameters for j particles */
- jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
- charge+jnrC+0,charge+jnrD+0,
- charge+jnrE+0,charge+jnrF+0,
- charge+jnrG+0,charge+jnrH+0);
- isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
- invsqrta+jnrC+0,invsqrta+jnrD+0,
- invsqrta+jnrE+0,invsqrta+jnrF+0,
- invsqrta+jnrG+0,invsqrta+jnrH+0);
- vdwjidx0A = 2*vdwtype[jnrA+0];
- vdwjidx0B = 2*vdwtype[jnrB+0];
- vdwjidx0C = 2*vdwtype[jnrC+0];
- vdwjidx0D = 2*vdwtype[jnrD+0];
- vdwjidx0E = 2*vdwtype[jnrE+0];
- vdwjidx0F = 2*vdwtype[jnrF+0];
- vdwjidx0G = 2*vdwtype[jnrG+0];
- vdwjidx0H = 2*vdwtype[jnrH+0];
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- r00 = _mm256_mul_ps(rsq00,rinv00);
- r00 = _mm256_andnot_ps(dummy_mask,r00);
-
- /* Compute parameters for interactions between i and j atoms */
- qq00 = _mm256_mul_ps(iq0,jq0);
- gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
- vdwioffsetptr0+vdwjidx0B,
- vdwioffsetptr0+vdwjidx0C,
- vdwioffsetptr0+vdwjidx0D,
- vdwioffsetptr0+vdwjidx0E,
- vdwioffsetptr0+vdwjidx0F,
- vdwioffsetptr0+vdwjidx0G,
- vdwioffsetptr0+vdwjidx0H,
- &c6_00,&c12_00);
-
- /* Calculate table index by multiplying r with table scale and truncate to integer */
- rt = _mm256_mul_ps(r00,vftabscale);
- vfitab = _mm256_cvttps_epi32(rt);
- vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
- vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
- vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
- vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
-
- /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
- isaprod = _mm256_mul_ps(isai0,isaj0);
- gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
- gbscale = _mm256_mul_ps(isaprod,gbtabscale);
-
- /* 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 = _mm256_mul_ps(r00,gbscale);
- gbitab = _mm256_cvttps_epi32(rt);
- gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
- /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
- gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
- gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
- gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
- gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
- Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
- _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(gbeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
- VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
- vgb = _mm256_mul_ps(gbqqfactor,VV);
-
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
- dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
- dvdatmp = _mm256_andnot_ps(dummy_mask,dvdatmp);
- dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
- /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
- fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
- fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
- fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
- fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
- fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
- fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
- fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
- fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
- gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
- _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
- velec = _mm256_mul_ps(qq00,rinv00);
- felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
-
- /* CUBIC SPLINE TABLE DISPERSION */
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw6 = _mm256_mul_ps(c6_00,FF);
-
- /* CUBIC SPLINE TABLE REPULSION */
- vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
- vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
- Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
- F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
- G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
- H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
- _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
- GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
- Heps = _mm256_mul_ps(vfeps,H);
- Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
- FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
- fvdw12 = _mm256_mul_ps(c12_00,FF);
- fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
-
- fscal = _mm256_add_ps(felec,fvdw);
-
- fscal = _mm256_andnot_ps(dummy_mask,fscal);
-
- /* Calculate temporary vectorial force */
- tx = _mm256_mul_ps(fscal,dx00);
- ty = _mm256_mul_ps(fscal,dy00);
- tz = _mm256_mul_ps(fscal,dz00);
-
- /* Update vectorial force */
- fix0 = _mm256_add_ps(fix0,tx);
- fiy0 = _mm256_add_ps(fiy0,ty);
- fiz0 = _mm256_add_ps(fiz0,tz);
-
- fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
- fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
- fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
- fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
- fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
- fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
- fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
- fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
- gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
-
- /* Inner loop uses 82 flops */
- }
-
- /* End of innermost loop */
-
- gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
- f+i_coord_offset,fshift+i_shift_offset);
-
- dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
- gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
-
- /* Increment number of inner iterations */
- inneriter += j_index_end - j_index_start;
-
- /* Outer loop uses 7 flops */
- }
-
- /* Increment number of outer iterations */
- outeriter += nri;
-
- /* Update outer/inner flops */
-
- inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);
-}