2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
89 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
93 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
94 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 _fjsp_v2r8 dummy_mask,cutoff_mask;
98 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
99 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
100 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
122 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
124 /* Avoid stupid compiler warnings */
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _fjsp_setzero_v2r8();
150 fiy0 = _fjsp_setzero_v2r8();
151 fiz0 = _fjsp_setzero_v2r8();
153 /* Load parameters for i particles */
154 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 /* Reset potential sums */
158 velecsum = _fjsp_setzero_v2r8();
159 vvdwsum = _fjsp_setzero_v2r8();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
165 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
171 /* load j atom coordinates */
172 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
175 /* Calculate displacement vector */
176 dx00 = _fjsp_sub_v2r8(ix0,jx0);
177 dy00 = _fjsp_sub_v2r8(iy0,jy0);
178 dz00 = _fjsp_sub_v2r8(iz0,jz0);
180 /* Calculate squared distance and things based on it */
181 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
183 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
185 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
187 /* Load parameters for j particles */
188 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
189 vdwjidx0A = 2*vdwtype[jnrA+0];
190 vdwjidx0B = 2*vdwtype[jnrB+0];
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
196 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
198 /* Compute parameters for interactions between i and j atoms */
199 qq00 = _fjsp_mul_v2r8(iq0,jq0);
200 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
201 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
203 /* EWALD ELECTROSTATICS */
205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
206 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
207 itab_tmp = _fjsp_dtox_v2r8(ewrt);
208 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
209 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
211 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
212 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
213 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
214 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
215 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
216 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
217 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
218 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
219 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
220 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
222 /* LENNARD-JONES DISPERSION/REPULSION */
224 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
225 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
226 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
227 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
228 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
230 /* Update potential sum for this i atom from the interaction with this j atom. */
231 velecsum = _fjsp_add_v2r8(velecsum,velec);
232 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
234 fscal = _fjsp_add_v2r8(felec,fvdw);
236 /* Update vectorial force */
237 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
238 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
239 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
241 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
243 /* Inner loop uses 56 flops */
250 j_coord_offsetA = DIM*jnrA;
252 /* load j atom coordinates */
253 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
256 /* Calculate displacement vector */
257 dx00 = _fjsp_sub_v2r8(ix0,jx0);
258 dy00 = _fjsp_sub_v2r8(iy0,jy0);
259 dz00 = _fjsp_sub_v2r8(iz0,jz0);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
264 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
266 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
268 /* Load parameters for j particles */
269 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
270 vdwjidx0A = 2*vdwtype[jnrA+0];
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
278 /* Compute parameters for interactions between i and j atoms */
279 qq00 = _fjsp_mul_v2r8(iq0,jq0);
280 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
281 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
283 /* EWALD ELECTROSTATICS */
285 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
286 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
287 itab_tmp = _fjsp_dtox_v2r8(ewrt);
288 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
289 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
291 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
292 ewtabD = _fjsp_setzero_v2r8();
293 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
294 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
295 ewtabFn = _fjsp_setzero_v2r8();
296 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
297 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
298 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
299 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
300 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
302 /* LENNARD-JONES DISPERSION/REPULSION */
304 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
306 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
307 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
308 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
312 velecsum = _fjsp_add_v2r8(velecsum,velec);
313 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
314 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
316 fscal = _fjsp_add_v2r8(felec,fvdw);
318 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
320 /* Update vectorial force */
321 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
322 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
323 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
325 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
327 /* Inner loop uses 56 flops */
330 /* End of innermost loop */
332 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
333 f+i_coord_offset,fshift+i_shift_offset);
336 /* Update potential energies */
337 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
338 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
340 /* Increment number of inner iterations */
341 inneriter += j_index_end - j_index_start;
343 /* Outer loop uses 9 flops */
346 /* Increment number of outer iterations */
349 /* Update outer/inner flops */
351 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*56);
354 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
355 * Electrostatics interaction: Ewald
356 * VdW interaction: LennardJones
357 * Geometry: Particle-Particle
358 * Calculate force/pot: Force
361 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
362 (t_nblist * gmx_restrict nlist,
363 rvec * gmx_restrict xx,
364 rvec * gmx_restrict ff,
365 t_forcerec * gmx_restrict fr,
366 t_mdatoms * gmx_restrict mdatoms,
367 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
368 t_nrnb * gmx_restrict nrnb)
370 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
371 * just 0 for non-waters.
372 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
373 * jnr indices corresponding to data put in the four positions in the SIMD register.
375 int i_shift_offset,i_coord_offset,outeriter,inneriter;
376 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
378 int j_coord_offsetA,j_coord_offsetB;
379 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
381 real *shiftvec,*fshift,*x,*f;
382 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
384 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
385 int vdwjidx0A,vdwjidx0B;
386 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
387 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
388 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
391 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
394 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
395 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
396 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
399 _fjsp_v2r8 dummy_mask,cutoff_mask;
400 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
401 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
402 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
409 jindex = nlist->jindex;
411 shiftidx = nlist->shift;
413 shiftvec = fr->shift_vec[0];
414 fshift = fr->fshift[0];
415 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
416 charge = mdatoms->chargeA;
417 nvdwtype = fr->ntype;
419 vdwtype = mdatoms->typeA;
421 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
422 ewtab = fr->ic->tabq_coul_F;
423 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
424 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
426 /* Avoid stupid compiler warnings */
434 /* Start outer loop over neighborlists */
435 for(iidx=0; iidx<nri; iidx++)
437 /* Load shift vector for this list */
438 i_shift_offset = DIM*shiftidx[iidx];
440 /* Load limits for loop over neighbors */
441 j_index_start = jindex[iidx];
442 j_index_end = jindex[iidx+1];
444 /* Get outer coordinate index */
446 i_coord_offset = DIM*inr;
448 /* Load i particle coords and add shift vector */
449 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
451 fix0 = _fjsp_setzero_v2r8();
452 fiy0 = _fjsp_setzero_v2r8();
453 fiz0 = _fjsp_setzero_v2r8();
455 /* Load parameters for i particles */
456 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
457 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
459 /* Start inner kernel loop */
460 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
463 /* Get j neighbor index, and coordinate index */
466 j_coord_offsetA = DIM*jnrA;
467 j_coord_offsetB = DIM*jnrB;
469 /* load j atom coordinates */
470 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
473 /* Calculate displacement vector */
474 dx00 = _fjsp_sub_v2r8(ix0,jx0);
475 dy00 = _fjsp_sub_v2r8(iy0,jy0);
476 dz00 = _fjsp_sub_v2r8(iz0,jz0);
478 /* Calculate squared distance and things based on it */
479 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
481 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
483 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
485 /* Load parameters for j particles */
486 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
487 vdwjidx0A = 2*vdwtype[jnrA+0];
488 vdwjidx0B = 2*vdwtype[jnrB+0];
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
496 /* Compute parameters for interactions between i and j atoms */
497 qq00 = _fjsp_mul_v2r8(iq0,jq0);
498 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
499 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
501 /* EWALD ELECTROSTATICS */
503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
504 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
505 itab_tmp = _fjsp_dtox_v2r8(ewrt);
506 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
507 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
509 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
511 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
512 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
514 /* LENNARD-JONES DISPERSION/REPULSION */
516 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
517 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
519 fscal = _fjsp_add_v2r8(felec,fvdw);
521 /* Update vectorial force */
522 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
523 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
524 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
526 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
528 /* Inner loop uses 46 flops */
535 j_coord_offsetA = DIM*jnrA;
537 /* load j atom coordinates */
538 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
541 /* Calculate displacement vector */
542 dx00 = _fjsp_sub_v2r8(ix0,jx0);
543 dy00 = _fjsp_sub_v2r8(iy0,jy0);
544 dz00 = _fjsp_sub_v2r8(iz0,jz0);
546 /* Calculate squared distance and things based on it */
547 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
549 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
551 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
553 /* Load parameters for j particles */
554 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
555 vdwjidx0A = 2*vdwtype[jnrA+0];
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
563 /* Compute parameters for interactions between i and j atoms */
564 qq00 = _fjsp_mul_v2r8(iq0,jq0);
565 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
566 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
568 /* EWALD ELECTROSTATICS */
570 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
571 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
572 itab_tmp = _fjsp_dtox_v2r8(ewrt);
573 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
574 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
576 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
577 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
578 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
580 /* LENNARD-JONES DISPERSION/REPULSION */
582 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
583 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
585 fscal = _fjsp_add_v2r8(felec,fvdw);
587 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
589 /* Update vectorial force */
590 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
591 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
592 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
594 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
596 /* Inner loop uses 46 flops */
599 /* End of innermost loop */
601 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
602 f+i_coord_offset,fshift+i_shift_offset);
604 /* Increment number of inner iterations */
605 inneriter += j_index_end - j_index_start;
607 /* Outer loop uses 7 flops */
610 /* Increment number of outer iterations */
613 /* Update outer/inner flops */
615 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*46);