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 "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: None
54 * VdW interaction: LJEwald
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecNone_VdwLJEw_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;
87 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
94 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
95 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
96 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
98 _fjsp_v2r8 dummy_mask,cutoff_mask;
99 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
100 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
101 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
117 vdwgridparam = fr->ljpme_c6grid;
118 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
119 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
120 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
122 /* Avoid stupid compiler warnings */
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
147 fix0 = _fjsp_setzero_v2r8();
148 fiy0 = _fjsp_setzero_v2r8();
149 fiz0 = _fjsp_setzero_v2r8();
151 /* Load parameters for i particles */
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Reset potential sums */
155 vvdwsum = _fjsp_setzero_v2r8();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
161 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
167 /* load j atom coordinates */
168 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
171 /* Calculate displacement vector */
172 dx00 = _fjsp_sub_v2r8(ix0,jx0);
173 dy00 = _fjsp_sub_v2r8(iy0,jy0);
174 dz00 = _fjsp_sub_v2r8(iz0,jz0);
176 /* Calculate squared distance and things based on it */
177 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
179 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
181 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
183 /* Load parameters for j particles */
184 vdwjidx0A = 2*vdwtype[jnrA+0];
185 vdwjidx0B = 2*vdwtype[jnrB+0];
187 /**************************
188 * CALCULATE INTERACTIONS *
189 **************************/
191 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
193 /* Compute parameters for interactions between i and j atoms */
194 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
195 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
197 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
198 vdwgridparam+vdwioffset0+vdwjidx0B);
200 /* Analytical LJ-PME */
201 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
202 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
203 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
204 exponent = gmx_simd_exp_d(-ewcljrsq);
205 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
206 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
207 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
208 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
209 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
210 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
211 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
212 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
214 /* Update potential sum for this i atom from the interaction with this j atom. */
215 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
219 /* Update vectorial force */
220 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
221 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
222 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
224 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
226 /* Inner loop uses 50 flops */
233 j_coord_offsetA = DIM*jnrA;
235 /* load j atom coordinates */
236 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
239 /* Calculate displacement vector */
240 dx00 = _fjsp_sub_v2r8(ix0,jx0);
241 dy00 = _fjsp_sub_v2r8(iy0,jy0);
242 dz00 = _fjsp_sub_v2r8(iz0,jz0);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
247 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
249 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
251 /* Load parameters for j particles */
252 vdwjidx0A = 2*vdwtype[jnrA+0];
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
260 /* Compute parameters for interactions between i and j atoms */
261 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
263 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
265 /* Analytical LJ-PME */
266 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
267 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
268 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
269 exponent = gmx_simd_exp_d(-ewcljrsq);
270 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
271 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
272 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
273 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
274 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
275 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
276 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
277 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
281 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
285 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
287 /* Update vectorial force */
288 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
289 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
290 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
292 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
294 /* Inner loop uses 50 flops */
297 /* End of innermost loop */
299 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
300 f+i_coord_offset,fshift+i_shift_offset);
303 /* Update potential energies */
304 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
306 /* Increment number of inner iterations */
307 inneriter += j_index_end - j_index_start;
309 /* Outer loop uses 7 flops */
312 /* Increment number of outer iterations */
315 /* Update outer/inner flops */
317 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*50);
320 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
321 * Electrostatics interaction: None
322 * VdW interaction: LJEwald
323 * Geometry: Particle-Particle
324 * Calculate force/pot: Force
327 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
328 (t_nblist * gmx_restrict nlist,
329 rvec * gmx_restrict xx,
330 rvec * gmx_restrict ff,
331 t_forcerec * gmx_restrict fr,
332 t_mdatoms * gmx_restrict mdatoms,
333 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
334 t_nrnb * gmx_restrict nrnb)
336 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
337 * just 0 for non-waters.
338 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
339 * jnr indices corresponding to data put in the four positions in the SIMD register.
341 int i_shift_offset,i_coord_offset,outeriter,inneriter;
342 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
344 int j_coord_offsetA,j_coord_offsetB;
345 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
347 real *shiftvec,*fshift,*x,*f;
348 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
350 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
351 int vdwjidx0A,vdwjidx0B;
352 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
353 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
355 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
358 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
359 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
360 _fjsp_v2r8 c6grid_00;
362 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
363 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
364 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
366 _fjsp_v2r8 dummy_mask,cutoff_mask;
367 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
368 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
369 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
376 jindex = nlist->jindex;
378 shiftidx = nlist->shift;
380 shiftvec = fr->shift_vec[0];
381 fshift = fr->fshift[0];
382 nvdwtype = fr->ntype;
384 vdwtype = mdatoms->typeA;
385 vdwgridparam = fr->ljpme_c6grid;
386 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
387 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
388 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
390 /* Avoid stupid compiler warnings */
398 /* Start outer loop over neighborlists */
399 for(iidx=0; iidx<nri; iidx++)
401 /* Load shift vector for this list */
402 i_shift_offset = DIM*shiftidx[iidx];
404 /* Load limits for loop over neighbors */
405 j_index_start = jindex[iidx];
406 j_index_end = jindex[iidx+1];
408 /* Get outer coordinate index */
410 i_coord_offset = DIM*inr;
412 /* Load i particle coords and add shift vector */
413 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
415 fix0 = _fjsp_setzero_v2r8();
416 fiy0 = _fjsp_setzero_v2r8();
417 fiz0 = _fjsp_setzero_v2r8();
419 /* Load parameters for i particles */
420 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
422 /* Start inner kernel loop */
423 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
426 /* Get j neighbor index, and coordinate index */
429 j_coord_offsetA = DIM*jnrA;
430 j_coord_offsetB = DIM*jnrB;
432 /* load j atom coordinates */
433 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
436 /* Calculate displacement vector */
437 dx00 = _fjsp_sub_v2r8(ix0,jx0);
438 dy00 = _fjsp_sub_v2r8(iy0,jy0);
439 dz00 = _fjsp_sub_v2r8(iz0,jz0);
441 /* Calculate squared distance and things based on it */
442 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
444 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
446 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
448 /* Load parameters for j particles */
449 vdwjidx0A = 2*vdwtype[jnrA+0];
450 vdwjidx0B = 2*vdwtype[jnrB+0];
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
458 /* Compute parameters for interactions between i and j atoms */
459 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
460 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
462 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
463 vdwgridparam+vdwioffset0+vdwjidx0B);
465 /* Analytical LJ-PME */
466 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
467 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
468 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
469 exponent = gmx_simd_exp_d(-ewcljrsq);
470 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
471 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
472 /* f6A = 6 * C6grid * (1 - poly) */
473 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
474 /* f6B = C6grid * exponent * beta^6 */
475 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
476 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
477 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
481 /* Update vectorial force */
482 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
483 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
484 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
486 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
488 /* Inner loop uses 48 flops */
495 j_coord_offsetA = DIM*jnrA;
497 /* load j atom coordinates */
498 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
501 /* Calculate displacement vector */
502 dx00 = _fjsp_sub_v2r8(ix0,jx0);
503 dy00 = _fjsp_sub_v2r8(iy0,jy0);
504 dz00 = _fjsp_sub_v2r8(iz0,jz0);
506 /* Calculate squared distance and things based on it */
507 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
509 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
511 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
513 /* Load parameters for j particles */
514 vdwjidx0A = 2*vdwtype[jnrA+0];
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
522 /* Compute parameters for interactions between i and j atoms */
523 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
525 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
527 /* Analytical LJ-PME */
528 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
529 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
530 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
531 exponent = gmx_simd_exp_d(-ewcljrsq);
532 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
533 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
534 /* f6A = 6 * C6grid * (1 - poly) */
535 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
536 /* f6B = C6grid * exponent * beta^6 */
537 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
538 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
539 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
543 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
545 /* Update vectorial force */
546 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
547 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
548 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
550 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
552 /* Inner loop uses 48 flops */
555 /* End of innermost loop */
557 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
558 f+i_coord_offset,fshift+i_shift_offset);
560 /* Increment number of inner iterations */
561 inneriter += j_index_end - j_index_start;
563 /* Outer loop uses 6 flops */
566 /* Increment number of outer iterations */
569 /* Update outer/inner flops */
571 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*48);