-/*
- * This file is part of the GROMACS molecular simulation package.
- *
- * 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.
- *
- * 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 sparc64_hpc_ace_double kernel generator.
- */
-#include "gmxpre.h"
-
-#include "config.h"
-
-#include <math.h>
-
-#include "../nb_kernel.h"
-#include "gromacs/gmxlib/nrnb.h"
-
-#include "kernelutil_sparc64_hpc_ace_double.h"
-
-/*
- * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sparc64_hpc_ace_double
- * Electrostatics interaction: Ewald
- * VdW interaction: LennardJones
- * Geometry: Water4-Water4
- * Calculate force/pot: PotentialAndForce
- */
-void
-nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sparc64_hpc_ace_double
- (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 refer to j loop unrolling done with double precision SIMD, e.g. for the two 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;
- int j_coord_offsetA,j_coord_offsetB;
- int *iinr,*jindex,*jjnr,*shiftidx,*gid;
- real rcutoff_scalar;
- real *shiftvec,*fshift,*x,*f;
- _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
- int vdwioffset0;
- _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
- int vdwioffset1;
- _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
- int vdwioffset2;
- _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
- int vdwioffset3;
- _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
- int vdwjidx0A,vdwjidx0B;
- _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
- int vdwjidx1A,vdwjidx1B;
- _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
- int vdwjidx2A,vdwjidx2B;
- _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
- int vdwjidx3A,vdwjidx3B;
- _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
- _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
- _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
- _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
- _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
- _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
- _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
- _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
- _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
- _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
- _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
- _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
- real *charge;
- int nvdwtype;
- _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
- int *vdwtype;
- real *vdwparam;
- _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
- _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
- _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
- real *ewtab;
- _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
- real rswitch_scalar,d_scalar;
- _fjsp_v2r8 itab_tmp;
- _fjsp_v2r8 dummy_mask,cutoff_mask;
- _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
- _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
- union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
-
- 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 = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
- charge = mdatoms->chargeA;
- nvdwtype = fr->ntype;
- vdwparam = fr->nbfp;
- vdwtype = mdatoms->typeA;
-
- sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
- ewtab = fr->ic->tabq_coul_FDV0;
- ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
- ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
-
- /* Setup water-specific parameters */
- inr = nlist->iinr[0];
- iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
- iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
- iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
- vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
-
- jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
- jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
- jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
- vdwjidx0A = 2*vdwtype[inr+0];
- c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
- c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
- qq11 = _fjsp_mul_v2r8(iq1,jq1);
- qq12 = _fjsp_mul_v2r8(iq1,jq2);
- qq13 = _fjsp_mul_v2r8(iq1,jq3);
- qq21 = _fjsp_mul_v2r8(iq2,jq1);
- qq22 = _fjsp_mul_v2r8(iq2,jq2);
- qq23 = _fjsp_mul_v2r8(iq2,jq3);
- qq31 = _fjsp_mul_v2r8(iq3,jq1);
- qq32 = _fjsp_mul_v2r8(iq3,jq2);
- qq33 = _fjsp_mul_v2r8(iq3,jq3);
-
- /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->ic->rcoulomb;
- rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
- rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
-
- rswitch_scalar = fr->ic->rcoulomb_switch;
- rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
- /* Setup switch parameters */
- d_scalar = rcutoff_scalar-rswitch_scalar;
- d = gmx_fjsp_set1_v2r8(d_scalar);
- swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
- swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
- swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
- swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
- swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
- swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
-
- /* Avoid stupid compiler warnings */
- jnrA = jnrB = 0;
- j_coord_offsetA = 0;
- j_coord_offsetB = 0;
-
- outeriter = 0;
- inneriter = 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_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
- &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
-
- fix0 = _fjsp_setzero_v2r8();
- fiy0 = _fjsp_setzero_v2r8();
- fiz0 = _fjsp_setzero_v2r8();
- fix1 = _fjsp_setzero_v2r8();
- fiy1 = _fjsp_setzero_v2r8();
- fiz1 = _fjsp_setzero_v2r8();
- fix2 = _fjsp_setzero_v2r8();
- fiy2 = _fjsp_setzero_v2r8();
- fiz2 = _fjsp_setzero_v2r8();
- fix3 = _fjsp_setzero_v2r8();
- fiy3 = _fjsp_setzero_v2r8();
- fiz3 = _fjsp_setzero_v2r8();
-
- /* Reset potential sums */
- velecsum = _fjsp_setzero_v2r8();
- vvdwsum = _fjsp_setzero_v2r8();
-
- /* Start inner kernel loop */
- for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrA = jjnr[jidx];
- jnrB = jjnr[jidx+1];
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
-
- /* load j atom coordinates */
- gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
- &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
- &jy2,&jz2,&jx3,&jy3,&jz3);
-
- /* Calculate displacement vector */
- dx00 = _fjsp_sub_v2r8(ix0,jx0);
- dy00 = _fjsp_sub_v2r8(iy0,jy0);
- dz00 = _fjsp_sub_v2r8(iz0,jz0);
- dx11 = _fjsp_sub_v2r8(ix1,jx1);
- dy11 = _fjsp_sub_v2r8(iy1,jy1);
- dz11 = _fjsp_sub_v2r8(iz1,jz1);
- dx12 = _fjsp_sub_v2r8(ix1,jx2);
- dy12 = _fjsp_sub_v2r8(iy1,jy2);
- dz12 = _fjsp_sub_v2r8(iz1,jz2);
- dx13 = _fjsp_sub_v2r8(ix1,jx3);
- dy13 = _fjsp_sub_v2r8(iy1,jy3);
- dz13 = _fjsp_sub_v2r8(iz1,jz3);
- dx21 = _fjsp_sub_v2r8(ix2,jx1);
- dy21 = _fjsp_sub_v2r8(iy2,jy1);
- dz21 = _fjsp_sub_v2r8(iz2,jz1);
- dx22 = _fjsp_sub_v2r8(ix2,jx2);
- dy22 = _fjsp_sub_v2r8(iy2,jy2);
- dz22 = _fjsp_sub_v2r8(iz2,jz2);
- dx23 = _fjsp_sub_v2r8(ix2,jx3);
- dy23 = _fjsp_sub_v2r8(iy2,jy3);
- dz23 = _fjsp_sub_v2r8(iz2,jz3);
- dx31 = _fjsp_sub_v2r8(ix3,jx1);
- dy31 = _fjsp_sub_v2r8(iy3,jy1);
- dz31 = _fjsp_sub_v2r8(iz3,jz1);
- dx32 = _fjsp_sub_v2r8(ix3,jx2);
- dy32 = _fjsp_sub_v2r8(iy3,jy2);
- dz32 = _fjsp_sub_v2r8(iz3,jz2);
- dx33 = _fjsp_sub_v2r8(ix3,jx3);
- dy33 = _fjsp_sub_v2r8(iy3,jy3);
- dz33 = _fjsp_sub_v2r8(iz3,jz3);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
- rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
- rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
- rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
- rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
- rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
- rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
- rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
- rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
- rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
-
- rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
- rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
- rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
- rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
- rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
- rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
- rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
- rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
- rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
- rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
-
- rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
- rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
- rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
- rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
- rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
- rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
- rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
- rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
- rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
- rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
-
- fjx0 = _fjsp_setzero_v2r8();
- fjy0 = _fjsp_setzero_v2r8();
- fjz0 = _fjsp_setzero_v2r8();
- fjx1 = _fjsp_setzero_v2r8();
- fjy1 = _fjsp_setzero_v2r8();
- fjz1 = _fjsp_setzero_v2r8();
- fjx2 = _fjsp_setzero_v2r8();
- fjy2 = _fjsp_setzero_v2r8();
- fjz2 = _fjsp_setzero_v2r8();
- fjx3 = _fjsp_setzero_v2r8();
- fjy3 = _fjsp_setzero_v2r8();
- fjz3 = _fjsp_setzero_v2r8();
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
- {
-
- r00 = _fjsp_mul_v2r8(rsq00,rinv00);
-
- /* LENNARD-JONES DISPERSION/REPULSION */
-
- rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
- vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
- vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
- vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
- fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
-
- d = _fjsp_sub_v2r8(r00,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
- vvdw = _fjsp_mul_v2r8(vvdw,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
- vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
-
- fscal = fvdw;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
- fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
- fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
-
- fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
- fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
- fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
- {
-
- r11 = _fjsp_mul_v2r8(rsq11,rinv11);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
-
- d = _fjsp_sub_v2r8(r11,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
-
- fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
- {
-
- r12 = _fjsp_mul_v2r8(rsq12,rinv12);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
-
- d = _fjsp_sub_v2r8(r12,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
-
- fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
- {
-
- r13 = _fjsp_mul_v2r8(rsq13,rinv13);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
-
- d = _fjsp_sub_v2r8(r13,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
-
- fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
- {
-
- r21 = _fjsp_mul_v2r8(rsq21,rinv21);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
-
- d = _fjsp_sub_v2r8(r21,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
-
- fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
- {
-
- r22 = _fjsp_mul_v2r8(rsq22,rinv22);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
-
- d = _fjsp_sub_v2r8(r22,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
-
- fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
- {
-
- r23 = _fjsp_mul_v2r8(rsq23,rinv23);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
-
- d = _fjsp_sub_v2r8(r23,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
-
- fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
- {
-
- r31 = _fjsp_mul_v2r8(rsq31,rinv31);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
-
- d = _fjsp_sub_v2r8(r31,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
-
- fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
- {
-
- r32 = _fjsp_mul_v2r8(rsq32,rinv32);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
-
- d = _fjsp_sub_v2r8(r32,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
-
- fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
- {
-
- r33 = _fjsp_mul_v2r8(rsq33,rinv33);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
-
- d = _fjsp_sub_v2r8(r33,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
-
- fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
-
- }
-
- gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
-
- /* Inner loop uses 677 flops */
- }
-
- if(jidx<j_index_end)
- {
-
- jnrA = jjnr[jidx];
- j_coord_offsetA = DIM*jnrA;
-
- /* load j atom coordinates */
- gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
- &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
- &jy2,&jz2,&jx3,&jy3,&jz3);
-
- /* Calculate displacement vector */
- dx00 = _fjsp_sub_v2r8(ix0,jx0);
- dy00 = _fjsp_sub_v2r8(iy0,jy0);
- dz00 = _fjsp_sub_v2r8(iz0,jz0);
- dx11 = _fjsp_sub_v2r8(ix1,jx1);
- dy11 = _fjsp_sub_v2r8(iy1,jy1);
- dz11 = _fjsp_sub_v2r8(iz1,jz1);
- dx12 = _fjsp_sub_v2r8(ix1,jx2);
- dy12 = _fjsp_sub_v2r8(iy1,jy2);
- dz12 = _fjsp_sub_v2r8(iz1,jz2);
- dx13 = _fjsp_sub_v2r8(ix1,jx3);
- dy13 = _fjsp_sub_v2r8(iy1,jy3);
- dz13 = _fjsp_sub_v2r8(iz1,jz3);
- dx21 = _fjsp_sub_v2r8(ix2,jx1);
- dy21 = _fjsp_sub_v2r8(iy2,jy1);
- dz21 = _fjsp_sub_v2r8(iz2,jz1);
- dx22 = _fjsp_sub_v2r8(ix2,jx2);
- dy22 = _fjsp_sub_v2r8(iy2,jy2);
- dz22 = _fjsp_sub_v2r8(iz2,jz2);
- dx23 = _fjsp_sub_v2r8(ix2,jx3);
- dy23 = _fjsp_sub_v2r8(iy2,jy3);
- dz23 = _fjsp_sub_v2r8(iz2,jz3);
- dx31 = _fjsp_sub_v2r8(ix3,jx1);
- dy31 = _fjsp_sub_v2r8(iy3,jy1);
- dz31 = _fjsp_sub_v2r8(iz3,jz1);
- dx32 = _fjsp_sub_v2r8(ix3,jx2);
- dy32 = _fjsp_sub_v2r8(iy3,jy2);
- dz32 = _fjsp_sub_v2r8(iz3,jz2);
- dx33 = _fjsp_sub_v2r8(ix3,jx3);
- dy33 = _fjsp_sub_v2r8(iy3,jy3);
- dz33 = _fjsp_sub_v2r8(iz3,jz3);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
- rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
- rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
- rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
- rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
- rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
- rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
- rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
- rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
- rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
-
- rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
- rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
- rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
- rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
- rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
- rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
- rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
- rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
- rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
- rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
-
- rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
- rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
- rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
- rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
- rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
- rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
- rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
- rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
- rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
- rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
-
- fjx0 = _fjsp_setzero_v2r8();
- fjy0 = _fjsp_setzero_v2r8();
- fjz0 = _fjsp_setzero_v2r8();
- fjx1 = _fjsp_setzero_v2r8();
- fjy1 = _fjsp_setzero_v2r8();
- fjz1 = _fjsp_setzero_v2r8();
- fjx2 = _fjsp_setzero_v2r8();
- fjy2 = _fjsp_setzero_v2r8();
- fjz2 = _fjsp_setzero_v2r8();
- fjx3 = _fjsp_setzero_v2r8();
- fjy3 = _fjsp_setzero_v2r8();
- fjz3 = _fjsp_setzero_v2r8();
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
- {
-
- r00 = _fjsp_mul_v2r8(rsq00,rinv00);
-
- /* LENNARD-JONES DISPERSION/REPULSION */
-
- rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
- vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
- vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
- vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
- fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
-
- d = _fjsp_sub_v2r8(r00,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
- vvdw = _fjsp_mul_v2r8(vvdw,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
- vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
- vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
-
- fscal = fvdw;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
- fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
- fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
-
- fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
- fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
- fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
- {
-
- r11 = _fjsp_mul_v2r8(rsq11,rinv11);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
-
- d = _fjsp_sub_v2r8(r11,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
-
- fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
- {
-
- r12 = _fjsp_mul_v2r8(rsq12,rinv12);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
-
- d = _fjsp_sub_v2r8(r12,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
-
- fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
- {
-
- r13 = _fjsp_mul_v2r8(rsq13,rinv13);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
-
- d = _fjsp_sub_v2r8(r13,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
-
- fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
- {
-
- r21 = _fjsp_mul_v2r8(rsq21,rinv21);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
-
- d = _fjsp_sub_v2r8(r21,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
-
- fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
- {
-
- r22 = _fjsp_mul_v2r8(rsq22,rinv22);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
-
- d = _fjsp_sub_v2r8(r22,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
-
- fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
- {
-
- r23 = _fjsp_mul_v2r8(rsq23,rinv23);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
-
- d = _fjsp_sub_v2r8(r23,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
-
- fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
- {
-
- r31 = _fjsp_mul_v2r8(rsq31,rinv31);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
-
- d = _fjsp_sub_v2r8(r31,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
-
- fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
- {
-
- r32 = _fjsp_mul_v2r8(rsq32,rinv32);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
-
- d = _fjsp_sub_v2r8(r32,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
-
- fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
- {
-
- r33 = _fjsp_mul_v2r8(rsq33,rinv33);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
-
- d = _fjsp_sub_v2r8(r33,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
- velec = _fjsp_mul_v2r8(velec,sw);
- cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
-
- /* Update potential sum for this i atom from the interaction with this j atom. */
- velec = _fjsp_and_v2r8(velec,cutoff_mask);
- velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
- velecsum = _fjsp_add_v2r8(velecsum,velec);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
-
- fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
-
- }
-
- gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
-
- /* Inner loop uses 677 flops */
- }
-
- /* End of innermost loop */
-
- gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
- f+i_coord_offset,fshift+i_shift_offset);
-
- ggid = gid[iidx];
- /* Update potential energies */
- gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
- gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
-
- /* Increment number of inner iterations */
- inneriter += j_index_end - j_index_start;
-
- /* Outer loop uses 26 flops */
- }
-
- /* Increment number of outer iterations */
- outeriter += nri;
-
- /* Update outer/inner flops */
-
- inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*677);
-}
-/*
- * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
- * Electrostatics interaction: Ewald
- * VdW interaction: LennardJones
- * Geometry: Water4-Water4
- * Calculate force/pot: Force
- */
-void
-nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
- (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 refer to j loop unrolling done with double precision SIMD, e.g. for the two 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;
- int j_coord_offsetA,j_coord_offsetB;
- int *iinr,*jindex,*jjnr,*shiftidx,*gid;
- real rcutoff_scalar;
- real *shiftvec,*fshift,*x,*f;
- _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
- int vdwioffset0;
- _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
- int vdwioffset1;
- _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
- int vdwioffset2;
- _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
- int vdwioffset3;
- _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
- int vdwjidx0A,vdwjidx0B;
- _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
- int vdwjidx1A,vdwjidx1B;
- _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
- int vdwjidx2A,vdwjidx2B;
- _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
- int vdwjidx3A,vdwjidx3B;
- _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
- _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
- _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
- _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
- _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
- _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
- _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
- _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
- _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
- _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
- _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
- _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
- real *charge;
- int nvdwtype;
- _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
- int *vdwtype;
- real *vdwparam;
- _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
- _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
- _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
- real *ewtab;
- _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
- real rswitch_scalar,d_scalar;
- _fjsp_v2r8 itab_tmp;
- _fjsp_v2r8 dummy_mask,cutoff_mask;
- _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
- _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
- union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
-
- 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 = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
- charge = mdatoms->chargeA;
- nvdwtype = fr->ntype;
- vdwparam = fr->nbfp;
- vdwtype = mdatoms->typeA;
-
- sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
- ewtab = fr->ic->tabq_coul_FDV0;
- ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
- ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
-
- /* Setup water-specific parameters */
- inr = nlist->iinr[0];
- iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
- iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
- iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
- vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
-
- jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
- jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
- jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
- vdwjidx0A = 2*vdwtype[inr+0];
- c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
- c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
- qq11 = _fjsp_mul_v2r8(iq1,jq1);
- qq12 = _fjsp_mul_v2r8(iq1,jq2);
- qq13 = _fjsp_mul_v2r8(iq1,jq3);
- qq21 = _fjsp_mul_v2r8(iq2,jq1);
- qq22 = _fjsp_mul_v2r8(iq2,jq2);
- qq23 = _fjsp_mul_v2r8(iq2,jq3);
- qq31 = _fjsp_mul_v2r8(iq3,jq1);
- qq32 = _fjsp_mul_v2r8(iq3,jq2);
- qq33 = _fjsp_mul_v2r8(iq3,jq3);
-
- /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->ic->rcoulomb;
- rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
- rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
-
- rswitch_scalar = fr->ic->rcoulomb_switch;
- rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
- /* Setup switch parameters */
- d_scalar = rcutoff_scalar-rswitch_scalar;
- d = gmx_fjsp_set1_v2r8(d_scalar);
- swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
- swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
- swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
- swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
- swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
- swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
-
- /* Avoid stupid compiler warnings */
- jnrA = jnrB = 0;
- j_coord_offsetA = 0;
- j_coord_offsetB = 0;
-
- outeriter = 0;
- inneriter = 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_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
- &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
-
- fix0 = _fjsp_setzero_v2r8();
- fiy0 = _fjsp_setzero_v2r8();
- fiz0 = _fjsp_setzero_v2r8();
- fix1 = _fjsp_setzero_v2r8();
- fiy1 = _fjsp_setzero_v2r8();
- fiz1 = _fjsp_setzero_v2r8();
- fix2 = _fjsp_setzero_v2r8();
- fiy2 = _fjsp_setzero_v2r8();
- fiz2 = _fjsp_setzero_v2r8();
- fix3 = _fjsp_setzero_v2r8();
- fiy3 = _fjsp_setzero_v2r8();
- fiz3 = _fjsp_setzero_v2r8();
-
- /* Start inner kernel loop */
- for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
- {
-
- /* Get j neighbor index, and coordinate index */
- jnrA = jjnr[jidx];
- jnrB = jjnr[jidx+1];
- j_coord_offsetA = DIM*jnrA;
- j_coord_offsetB = DIM*jnrB;
-
- /* load j atom coordinates */
- gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
- &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
- &jy2,&jz2,&jx3,&jy3,&jz3);
-
- /* Calculate displacement vector */
- dx00 = _fjsp_sub_v2r8(ix0,jx0);
- dy00 = _fjsp_sub_v2r8(iy0,jy0);
- dz00 = _fjsp_sub_v2r8(iz0,jz0);
- dx11 = _fjsp_sub_v2r8(ix1,jx1);
- dy11 = _fjsp_sub_v2r8(iy1,jy1);
- dz11 = _fjsp_sub_v2r8(iz1,jz1);
- dx12 = _fjsp_sub_v2r8(ix1,jx2);
- dy12 = _fjsp_sub_v2r8(iy1,jy2);
- dz12 = _fjsp_sub_v2r8(iz1,jz2);
- dx13 = _fjsp_sub_v2r8(ix1,jx3);
- dy13 = _fjsp_sub_v2r8(iy1,jy3);
- dz13 = _fjsp_sub_v2r8(iz1,jz3);
- dx21 = _fjsp_sub_v2r8(ix2,jx1);
- dy21 = _fjsp_sub_v2r8(iy2,jy1);
- dz21 = _fjsp_sub_v2r8(iz2,jz1);
- dx22 = _fjsp_sub_v2r8(ix2,jx2);
- dy22 = _fjsp_sub_v2r8(iy2,jy2);
- dz22 = _fjsp_sub_v2r8(iz2,jz2);
- dx23 = _fjsp_sub_v2r8(ix2,jx3);
- dy23 = _fjsp_sub_v2r8(iy2,jy3);
- dz23 = _fjsp_sub_v2r8(iz2,jz3);
- dx31 = _fjsp_sub_v2r8(ix3,jx1);
- dy31 = _fjsp_sub_v2r8(iy3,jy1);
- dz31 = _fjsp_sub_v2r8(iz3,jz1);
- dx32 = _fjsp_sub_v2r8(ix3,jx2);
- dy32 = _fjsp_sub_v2r8(iy3,jy2);
- dz32 = _fjsp_sub_v2r8(iz3,jz2);
- dx33 = _fjsp_sub_v2r8(ix3,jx3);
- dy33 = _fjsp_sub_v2r8(iy3,jy3);
- dz33 = _fjsp_sub_v2r8(iz3,jz3);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
- rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
- rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
- rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
- rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
- rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
- rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
- rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
- rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
- rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
-
- rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
- rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
- rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
- rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
- rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
- rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
- rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
- rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
- rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
- rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
-
- rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
- rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
- rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
- rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
- rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
- rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
- rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
- rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
- rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
- rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
-
- fjx0 = _fjsp_setzero_v2r8();
- fjy0 = _fjsp_setzero_v2r8();
- fjz0 = _fjsp_setzero_v2r8();
- fjx1 = _fjsp_setzero_v2r8();
- fjy1 = _fjsp_setzero_v2r8();
- fjz1 = _fjsp_setzero_v2r8();
- fjx2 = _fjsp_setzero_v2r8();
- fjy2 = _fjsp_setzero_v2r8();
- fjz2 = _fjsp_setzero_v2r8();
- fjx3 = _fjsp_setzero_v2r8();
- fjy3 = _fjsp_setzero_v2r8();
- fjz3 = _fjsp_setzero_v2r8();
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
- {
-
- r00 = _fjsp_mul_v2r8(rsq00,rinv00);
-
- /* LENNARD-JONES DISPERSION/REPULSION */
-
- rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
- vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
- vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
- vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
- fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
-
- d = _fjsp_sub_v2r8(r00,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
-
- fscal = fvdw;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
- fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
- fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
-
- fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
- fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
- fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
- {
-
- r11 = _fjsp_mul_v2r8(rsq11,rinv11);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
-
- d = _fjsp_sub_v2r8(r11,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
-
- fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
- {
-
- r12 = _fjsp_mul_v2r8(rsq12,rinv12);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
-
- d = _fjsp_sub_v2r8(r12,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
-
- fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
- {
-
- r13 = _fjsp_mul_v2r8(rsq13,rinv13);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
-
- d = _fjsp_sub_v2r8(r13,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
-
- fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
- {
-
- r21 = _fjsp_mul_v2r8(rsq21,rinv21);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
-
- d = _fjsp_sub_v2r8(r21,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
-
- fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
- {
-
- r22 = _fjsp_mul_v2r8(rsq22,rinv22);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
-
- d = _fjsp_sub_v2r8(r22,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
-
- fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
- {
-
- r23 = _fjsp_mul_v2r8(rsq23,rinv23);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
-
- d = _fjsp_sub_v2r8(r23,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
-
- fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
- {
-
- r31 = _fjsp_mul_v2r8(rsq31,rinv31);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
-
- d = _fjsp_sub_v2r8(r31,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
-
- fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
- {
-
- r32 = _fjsp_mul_v2r8(rsq32,rinv32);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
-
- d = _fjsp_sub_v2r8(r32,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
-
- fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
- {
-
- r33 = _fjsp_mul_v2r8(rsq33,rinv33);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
-
- d = _fjsp_sub_v2r8(r33,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
-
- fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
-
- }
-
- gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
-
- /* Inner loop uses 647 flops */
- }
-
- if(jidx<j_index_end)
- {
-
- jnrA = jjnr[jidx];
- j_coord_offsetA = DIM*jnrA;
-
- /* load j atom coordinates */
- gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
- &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
- &jy2,&jz2,&jx3,&jy3,&jz3);
-
- /* Calculate displacement vector */
- dx00 = _fjsp_sub_v2r8(ix0,jx0);
- dy00 = _fjsp_sub_v2r8(iy0,jy0);
- dz00 = _fjsp_sub_v2r8(iz0,jz0);
- dx11 = _fjsp_sub_v2r8(ix1,jx1);
- dy11 = _fjsp_sub_v2r8(iy1,jy1);
- dz11 = _fjsp_sub_v2r8(iz1,jz1);
- dx12 = _fjsp_sub_v2r8(ix1,jx2);
- dy12 = _fjsp_sub_v2r8(iy1,jy2);
- dz12 = _fjsp_sub_v2r8(iz1,jz2);
- dx13 = _fjsp_sub_v2r8(ix1,jx3);
- dy13 = _fjsp_sub_v2r8(iy1,jy3);
- dz13 = _fjsp_sub_v2r8(iz1,jz3);
- dx21 = _fjsp_sub_v2r8(ix2,jx1);
- dy21 = _fjsp_sub_v2r8(iy2,jy1);
- dz21 = _fjsp_sub_v2r8(iz2,jz1);
- dx22 = _fjsp_sub_v2r8(ix2,jx2);
- dy22 = _fjsp_sub_v2r8(iy2,jy2);
- dz22 = _fjsp_sub_v2r8(iz2,jz2);
- dx23 = _fjsp_sub_v2r8(ix2,jx3);
- dy23 = _fjsp_sub_v2r8(iy2,jy3);
- dz23 = _fjsp_sub_v2r8(iz2,jz3);
- dx31 = _fjsp_sub_v2r8(ix3,jx1);
- dy31 = _fjsp_sub_v2r8(iy3,jy1);
- dz31 = _fjsp_sub_v2r8(iz3,jz1);
- dx32 = _fjsp_sub_v2r8(ix3,jx2);
- dy32 = _fjsp_sub_v2r8(iy3,jy2);
- dz32 = _fjsp_sub_v2r8(iz3,jz2);
- dx33 = _fjsp_sub_v2r8(ix3,jx3);
- dy33 = _fjsp_sub_v2r8(iy3,jy3);
- dz33 = _fjsp_sub_v2r8(iz3,jz3);
-
- /* Calculate squared distance and things based on it */
- rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
- rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
- rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
- rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
- rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
- rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
- rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
- rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
- rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
- rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
-
- rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
- rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
- rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
- rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
- rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
- rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
- rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
- rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
- rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
- rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
-
- rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
- rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
- rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
- rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
- rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
- rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
- rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
- rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
- rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
- rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
-
- fjx0 = _fjsp_setzero_v2r8();
- fjy0 = _fjsp_setzero_v2r8();
- fjz0 = _fjsp_setzero_v2r8();
- fjx1 = _fjsp_setzero_v2r8();
- fjy1 = _fjsp_setzero_v2r8();
- fjz1 = _fjsp_setzero_v2r8();
- fjx2 = _fjsp_setzero_v2r8();
- fjy2 = _fjsp_setzero_v2r8();
- fjz2 = _fjsp_setzero_v2r8();
- fjx3 = _fjsp_setzero_v2r8();
- fjy3 = _fjsp_setzero_v2r8();
- fjz3 = _fjsp_setzero_v2r8();
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
- {
-
- r00 = _fjsp_mul_v2r8(rsq00,rinv00);
-
- /* LENNARD-JONES DISPERSION/REPULSION */
-
- rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
- vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
- vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
- vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
- fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
-
- d = _fjsp_sub_v2r8(r00,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
-
- fscal = fvdw;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
- fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
- fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
-
- fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
- fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
- fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
- {
-
- r11 = _fjsp_mul_v2r8(rsq11,rinv11);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r11,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
-
- d = _fjsp_sub_v2r8(r11,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
-
- fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
- {
-
- r12 = _fjsp_mul_v2r8(rsq12,rinv12);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r12,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
-
- d = _fjsp_sub_v2r8(r12,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
-
- fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
- {
-
- r13 = _fjsp_mul_v2r8(rsq13,rinv13);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r13,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
-
- d = _fjsp_sub_v2r8(r13,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
- fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
- fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
-
- fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
- {
-
- r21 = _fjsp_mul_v2r8(rsq21,rinv21);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r21,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
-
- d = _fjsp_sub_v2r8(r21,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
-
- fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
- {
-
- r22 = _fjsp_mul_v2r8(rsq22,rinv22);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r22,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
-
- d = _fjsp_sub_v2r8(r22,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
-
- fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
- {
-
- r23 = _fjsp_mul_v2r8(rsq23,rinv23);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r23,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
-
- d = _fjsp_sub_v2r8(r23,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
- fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
- fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
-
- fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
- {
-
- r31 = _fjsp_mul_v2r8(rsq31,rinv31);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r31,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
-
- d = _fjsp_sub_v2r8(r31,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
-
- fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
- fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
- fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
- {
-
- r32 = _fjsp_mul_v2r8(rsq32,rinv32);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r32,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
-
- d = _fjsp_sub_v2r8(r32,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
-
- fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
- fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
- fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
-
- }
-
- /**************************
- * CALCULATE INTERACTIONS *
- **************************/
-
- if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
- {
-
- r33 = _fjsp_mul_v2r8(rsq33,rinv33);
-
- /* EWALD ELECTROSTATICS */
-
- /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
- ewrt = _fjsp_mul_v2r8(r33,ewtabscale);
- itab_tmp = _fjsp_dtox_v2r8(ewrt);
- eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
- _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
-
- ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
- ewtabD = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
- ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
- ewtabFn = _fjsp_setzero_v2r8();
- GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
- felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
- velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
- velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
- felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
-
- d = _fjsp_sub_v2r8(r33,rswitch);
- d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
- d2 = _fjsp_mul_v2r8(d,d);
- sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
-
- dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
-
- /* Evaluate switch function */
- /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
- felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
- cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
-
- fscal = felec;
-
- fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
-
- fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
-
- /* Update vectorial force */
- fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
- fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
- fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
-
- fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
- fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
- fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
-
- }
-
- gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
-
- /* Inner loop uses 647 flops */
- }
-
- /* End of innermost loop */
-
- gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
- f+i_coord_offset,fshift+i_shift_offset);
-
- /* Increment number of inner iterations */
- inneriter += j_index_end - j_index_start;
-
- /* Outer loop uses 24 flops */
- }
-
- /* Increment number of outer iterations */
- outeriter += nri;
-
- /* Update outer/inner flops */
-
- inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*647);
-}
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff