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 avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
106 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
107 __m128 one_half = _mm_set1_ps(0.5);
108 __m128 minus_one = _mm_set1_ps(-1.0);
110 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
113 __m128 dummy_mask,cutoff_mask;
114 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
115 __m128 one = _mm_set1_ps(1.0);
116 __m128 two = _mm_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
133 vdwgridparam = fr->ljpme_c6grid;
134 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
135 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
136 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
138 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
139 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
140 beta2 = _mm_mul_ps(beta,beta);
141 beta3 = _mm_mul_ps(beta,beta2);
142 ewtab = fr->ic->tabq_coul_FDV0;
143 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
144 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
146 /* Setup water-specific parameters */
147 inr = nlist->iinr[0];
148 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
149 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
150 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
151 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
153 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
154 rcutoff_scalar = fr->rcoulomb;
155 rcutoff = _mm_set1_ps(rcutoff_scalar);
156 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
158 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
159 rvdw = _mm_set1_ps(fr->rvdw);
161 /* Avoid stupid compiler warnings */
162 jnrA = jnrB = jnrC = jnrD = 0;
171 for(iidx=0;iidx<4*DIM;iidx++)
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
194 fix0 = _mm_setzero_ps();
195 fiy0 = _mm_setzero_ps();
196 fiz0 = _mm_setzero_ps();
197 fix1 = _mm_setzero_ps();
198 fiy1 = _mm_setzero_ps();
199 fiz1 = _mm_setzero_ps();
200 fix2 = _mm_setzero_ps();
201 fiy2 = _mm_setzero_ps();
202 fiz2 = _mm_setzero_ps();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_ps();
206 vvdwsum = _mm_setzero_ps();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
212 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
222 /* load j atom coordinates */
223 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
224 x+j_coord_offsetC,x+j_coord_offsetD,
227 /* Calculate displacement vector */
228 dx00 = _mm_sub_ps(ix0,jx0);
229 dy00 = _mm_sub_ps(iy0,jy0);
230 dz00 = _mm_sub_ps(iz0,jz0);
231 dx10 = _mm_sub_ps(ix1,jx0);
232 dy10 = _mm_sub_ps(iy1,jy0);
233 dz10 = _mm_sub_ps(iz1,jz0);
234 dx20 = _mm_sub_ps(ix2,jx0);
235 dy20 = _mm_sub_ps(iy2,jy0);
236 dz20 = _mm_sub_ps(iz2,jz0);
238 /* Calculate squared distance and things based on it */
239 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
240 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
241 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
243 rinv00 = gmx_mm_invsqrt_ps(rsq00);
244 rinv10 = gmx_mm_invsqrt_ps(rsq10);
245 rinv20 = gmx_mm_invsqrt_ps(rsq20);
247 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
248 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
249 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
251 /* Load parameters for j particles */
252 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
253 charge+jnrC+0,charge+jnrD+0);
254 vdwjidx0A = 2*vdwtype[jnrA+0];
255 vdwjidx0B = 2*vdwtype[jnrB+0];
256 vdwjidx0C = 2*vdwtype[jnrC+0];
257 vdwjidx0D = 2*vdwtype[jnrD+0];
259 fjx0 = _mm_setzero_ps();
260 fjy0 = _mm_setzero_ps();
261 fjz0 = _mm_setzero_ps();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 if (gmx_mm_any_lt(rsq00,rcutoff2))
270 r00 = _mm_mul_ps(rsq00,rinv00);
272 /* Compute parameters for interactions between i and j atoms */
273 qq00 = _mm_mul_ps(iq0,jq0);
274 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
275 vdwparam+vdwioffset0+vdwjidx0B,
276 vdwparam+vdwioffset0+vdwjidx0C,
277 vdwparam+vdwioffset0+vdwjidx0D,
280 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
281 vdwgridparam+vdwioffset0+vdwjidx0B,
282 vdwgridparam+vdwioffset0+vdwjidx0C,
283 vdwgridparam+vdwioffset0+vdwjidx0D);
285 /* EWALD ELECTROSTATICS */
287 /* Analytical PME correction */
288 zeta2 = _mm_mul_ps(beta2,rsq00);
289 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
290 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
291 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
292 felec = _mm_mul_ps(qq00,felec);
293 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
294 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
295 velec = _mm_mul_ps(qq00,velec);
297 /* Analytical LJ-PME */
298 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
299 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
300 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
301 exponent = gmx_simd_exp_r(ewcljrsq);
302 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
303 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
304 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
305 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
306 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
307 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
308 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
309 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
310 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
312 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velec = _mm_and_ps(velec,cutoff_mask);
316 velecsum = _mm_add_ps(velecsum,velec);
317 vvdw = _mm_and_ps(vvdw,cutoff_mask);
318 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
320 fscal = _mm_add_ps(felec,fvdw);
322 fscal = _mm_and_ps(fscal,cutoff_mask);
324 /* Update vectorial force */
325 fix0 = _mm_macc_ps(dx00,fscal,fix0);
326 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
327 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
329 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
330 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
331 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 if (gmx_mm_any_lt(rsq10,rcutoff2))
342 r10 = _mm_mul_ps(rsq10,rinv10);
344 /* Compute parameters for interactions between i and j atoms */
345 qq10 = _mm_mul_ps(iq1,jq0);
347 /* EWALD ELECTROSTATICS */
349 /* Analytical PME correction */
350 zeta2 = _mm_mul_ps(beta2,rsq10);
351 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
352 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
353 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
354 felec = _mm_mul_ps(qq10,felec);
355 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
356 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
357 velec = _mm_mul_ps(qq10,velec);
359 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_and_ps(velec,cutoff_mask);
363 velecsum = _mm_add_ps(velecsum,velec);
367 fscal = _mm_and_ps(fscal,cutoff_mask);
369 /* Update vectorial force */
370 fix1 = _mm_macc_ps(dx10,fscal,fix1);
371 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
372 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
374 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
375 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
376 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 if (gmx_mm_any_lt(rsq20,rcutoff2))
387 r20 = _mm_mul_ps(rsq20,rinv20);
389 /* Compute parameters for interactions between i and j atoms */
390 qq20 = _mm_mul_ps(iq2,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Analytical PME correction */
395 zeta2 = _mm_mul_ps(beta2,rsq20);
396 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
397 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
398 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
399 felec = _mm_mul_ps(qq20,felec);
400 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
401 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
402 velec = _mm_mul_ps(qq20,velec);
404 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm_and_ps(velec,cutoff_mask);
408 velecsum = _mm_add_ps(velecsum,velec);
412 fscal = _mm_and_ps(fscal,cutoff_mask);
414 /* Update vectorial force */
415 fix2 = _mm_macc_ps(dx20,fscal,fix2);
416 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
417 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
419 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
420 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
421 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
425 fjptrA = f+j_coord_offsetA;
426 fjptrB = f+j_coord_offsetB;
427 fjptrC = f+j_coord_offsetC;
428 fjptrD = f+j_coord_offsetD;
430 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
432 /* Inner loop uses 129 flops */
438 /* Get j neighbor index, and coordinate index */
439 jnrlistA = jjnr[jidx];
440 jnrlistB = jjnr[jidx+1];
441 jnrlistC = jjnr[jidx+2];
442 jnrlistD = jjnr[jidx+3];
443 /* Sign of each element will be negative for non-real atoms.
444 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
445 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
447 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
448 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
449 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
450 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
451 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
452 j_coord_offsetA = DIM*jnrA;
453 j_coord_offsetB = DIM*jnrB;
454 j_coord_offsetC = DIM*jnrC;
455 j_coord_offsetD = DIM*jnrD;
457 /* load j atom coordinates */
458 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
459 x+j_coord_offsetC,x+j_coord_offsetD,
462 /* Calculate displacement vector */
463 dx00 = _mm_sub_ps(ix0,jx0);
464 dy00 = _mm_sub_ps(iy0,jy0);
465 dz00 = _mm_sub_ps(iz0,jz0);
466 dx10 = _mm_sub_ps(ix1,jx0);
467 dy10 = _mm_sub_ps(iy1,jy0);
468 dz10 = _mm_sub_ps(iz1,jz0);
469 dx20 = _mm_sub_ps(ix2,jx0);
470 dy20 = _mm_sub_ps(iy2,jy0);
471 dz20 = _mm_sub_ps(iz2,jz0);
473 /* Calculate squared distance and things based on it */
474 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
475 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
476 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
478 rinv00 = gmx_mm_invsqrt_ps(rsq00);
479 rinv10 = gmx_mm_invsqrt_ps(rsq10);
480 rinv20 = gmx_mm_invsqrt_ps(rsq20);
482 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
483 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
484 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
486 /* Load parameters for j particles */
487 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
488 charge+jnrC+0,charge+jnrD+0);
489 vdwjidx0A = 2*vdwtype[jnrA+0];
490 vdwjidx0B = 2*vdwtype[jnrB+0];
491 vdwjidx0C = 2*vdwtype[jnrC+0];
492 vdwjidx0D = 2*vdwtype[jnrD+0];
494 fjx0 = _mm_setzero_ps();
495 fjy0 = _mm_setzero_ps();
496 fjz0 = _mm_setzero_ps();
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 if (gmx_mm_any_lt(rsq00,rcutoff2))
505 r00 = _mm_mul_ps(rsq00,rinv00);
506 r00 = _mm_andnot_ps(dummy_mask,r00);
508 /* Compute parameters for interactions between i and j atoms */
509 qq00 = _mm_mul_ps(iq0,jq0);
510 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
511 vdwparam+vdwioffset0+vdwjidx0B,
512 vdwparam+vdwioffset0+vdwjidx0C,
513 vdwparam+vdwioffset0+vdwjidx0D,
516 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
517 vdwgridparam+vdwioffset0+vdwjidx0B,
518 vdwgridparam+vdwioffset0+vdwjidx0C,
519 vdwgridparam+vdwioffset0+vdwjidx0D);
521 /* EWALD ELECTROSTATICS */
523 /* Analytical PME correction */
524 zeta2 = _mm_mul_ps(beta2,rsq00);
525 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
526 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
527 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
528 felec = _mm_mul_ps(qq00,felec);
529 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
530 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
531 velec = _mm_mul_ps(qq00,velec);
533 /* Analytical LJ-PME */
534 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
535 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
536 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
537 exponent = gmx_simd_exp_r(ewcljrsq);
538 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
539 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
540 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
541 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
542 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
543 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
544 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
545 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
546 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
548 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velec = _mm_and_ps(velec,cutoff_mask);
552 velec = _mm_andnot_ps(dummy_mask,velec);
553 velecsum = _mm_add_ps(velecsum,velec);
554 vvdw = _mm_and_ps(vvdw,cutoff_mask);
555 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
556 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
558 fscal = _mm_add_ps(felec,fvdw);
560 fscal = _mm_and_ps(fscal,cutoff_mask);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Update vectorial force */
565 fix0 = _mm_macc_ps(dx00,fscal,fix0);
566 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
567 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
569 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
570 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
571 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 if (gmx_mm_any_lt(rsq10,rcutoff2))
582 r10 = _mm_mul_ps(rsq10,rinv10);
583 r10 = _mm_andnot_ps(dummy_mask,r10);
585 /* Compute parameters for interactions between i and j atoms */
586 qq10 = _mm_mul_ps(iq1,jq0);
588 /* EWALD ELECTROSTATICS */
590 /* Analytical PME correction */
591 zeta2 = _mm_mul_ps(beta2,rsq10);
592 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
593 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
594 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
595 felec = _mm_mul_ps(qq10,felec);
596 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
597 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
598 velec = _mm_mul_ps(qq10,velec);
600 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velec = _mm_and_ps(velec,cutoff_mask);
604 velec = _mm_andnot_ps(dummy_mask,velec);
605 velecsum = _mm_add_ps(velecsum,velec);
609 fscal = _mm_and_ps(fscal,cutoff_mask);
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Update vectorial force */
614 fix1 = _mm_macc_ps(dx10,fscal,fix1);
615 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
616 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
618 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
619 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
620 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 if (gmx_mm_any_lt(rsq20,rcutoff2))
631 r20 = _mm_mul_ps(rsq20,rinv20);
632 r20 = _mm_andnot_ps(dummy_mask,r20);
634 /* Compute parameters for interactions between i and j atoms */
635 qq20 = _mm_mul_ps(iq2,jq0);
637 /* EWALD ELECTROSTATICS */
639 /* Analytical PME correction */
640 zeta2 = _mm_mul_ps(beta2,rsq20);
641 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
642 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
643 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
644 felec = _mm_mul_ps(qq20,felec);
645 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
646 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
647 velec = _mm_mul_ps(qq20,velec);
649 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm_and_ps(velec,cutoff_mask);
653 velec = _mm_andnot_ps(dummy_mask,velec);
654 velecsum = _mm_add_ps(velecsum,velec);
658 fscal = _mm_and_ps(fscal,cutoff_mask);
660 fscal = _mm_andnot_ps(dummy_mask,fscal);
662 /* Update vectorial force */
663 fix2 = _mm_macc_ps(dx20,fscal,fix2);
664 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
665 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
667 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
668 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
669 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
673 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
674 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
675 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
676 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
678 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
680 /* Inner loop uses 132 flops */
683 /* End of innermost loop */
685 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
686 f+i_coord_offset,fshift+i_shift_offset);
689 /* Update potential energies */
690 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
691 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
693 /* Increment number of inner iterations */
694 inneriter += j_index_end - j_index_start;
696 /* Outer loop uses 20 flops */
699 /* Increment number of outer iterations */
702 /* Update outer/inner flops */
704 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132);
707 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_128_fma_single
708 * Electrostatics interaction: Ewald
709 * VdW interaction: LJEwald
710 * Geometry: Water3-Particle
711 * Calculate force/pot: Force
714 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_128_fma_single
715 (t_nblist * gmx_restrict nlist,
716 rvec * gmx_restrict xx,
717 rvec * gmx_restrict ff,
718 t_forcerec * gmx_restrict fr,
719 t_mdatoms * gmx_restrict mdatoms,
720 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
721 t_nrnb * gmx_restrict nrnb)
723 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
724 * just 0 for non-waters.
725 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
726 * jnr indices corresponding to data put in the four positions in the SIMD register.
728 int i_shift_offset,i_coord_offset,outeriter,inneriter;
729 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
730 int jnrA,jnrB,jnrC,jnrD;
731 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
732 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
733 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
735 real *shiftvec,*fshift,*x,*f;
736 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
738 __m128 fscal,rcutoff,rcutoff2,jidxall;
740 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
742 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
744 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
745 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
746 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
747 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
748 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
749 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
750 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
753 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
756 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
757 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
762 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
763 __m128 one_half = _mm_set1_ps(0.5);
764 __m128 minus_one = _mm_set1_ps(-1.0);
766 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
767 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
769 __m128 dummy_mask,cutoff_mask;
770 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
771 __m128 one = _mm_set1_ps(1.0);
772 __m128 two = _mm_set1_ps(2.0);
778 jindex = nlist->jindex;
780 shiftidx = nlist->shift;
782 shiftvec = fr->shift_vec[0];
783 fshift = fr->fshift[0];
784 facel = _mm_set1_ps(fr->epsfac);
785 charge = mdatoms->chargeA;
786 nvdwtype = fr->ntype;
788 vdwtype = mdatoms->typeA;
789 vdwgridparam = fr->ljpme_c6grid;
790 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
791 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
792 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
794 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
795 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
796 beta2 = _mm_mul_ps(beta,beta);
797 beta3 = _mm_mul_ps(beta,beta2);
798 ewtab = fr->ic->tabq_coul_F;
799 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
800 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
802 /* Setup water-specific parameters */
803 inr = nlist->iinr[0];
804 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
805 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
806 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
807 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
809 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
810 rcutoff_scalar = fr->rcoulomb;
811 rcutoff = _mm_set1_ps(rcutoff_scalar);
812 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
814 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
815 rvdw = _mm_set1_ps(fr->rvdw);
817 /* Avoid stupid compiler warnings */
818 jnrA = jnrB = jnrC = jnrD = 0;
827 for(iidx=0;iidx<4*DIM;iidx++)
832 /* Start outer loop over neighborlists */
833 for(iidx=0; iidx<nri; iidx++)
835 /* Load shift vector for this list */
836 i_shift_offset = DIM*shiftidx[iidx];
838 /* Load limits for loop over neighbors */
839 j_index_start = jindex[iidx];
840 j_index_end = jindex[iidx+1];
842 /* Get outer coordinate index */
844 i_coord_offset = DIM*inr;
846 /* Load i particle coords and add shift vector */
847 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
848 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
850 fix0 = _mm_setzero_ps();
851 fiy0 = _mm_setzero_ps();
852 fiz0 = _mm_setzero_ps();
853 fix1 = _mm_setzero_ps();
854 fiy1 = _mm_setzero_ps();
855 fiz1 = _mm_setzero_ps();
856 fix2 = _mm_setzero_ps();
857 fiy2 = _mm_setzero_ps();
858 fiz2 = _mm_setzero_ps();
860 /* Start inner kernel loop */
861 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
864 /* Get j neighbor index, and coordinate index */
869 j_coord_offsetA = DIM*jnrA;
870 j_coord_offsetB = DIM*jnrB;
871 j_coord_offsetC = DIM*jnrC;
872 j_coord_offsetD = DIM*jnrD;
874 /* load j atom coordinates */
875 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
876 x+j_coord_offsetC,x+j_coord_offsetD,
879 /* Calculate displacement vector */
880 dx00 = _mm_sub_ps(ix0,jx0);
881 dy00 = _mm_sub_ps(iy0,jy0);
882 dz00 = _mm_sub_ps(iz0,jz0);
883 dx10 = _mm_sub_ps(ix1,jx0);
884 dy10 = _mm_sub_ps(iy1,jy0);
885 dz10 = _mm_sub_ps(iz1,jz0);
886 dx20 = _mm_sub_ps(ix2,jx0);
887 dy20 = _mm_sub_ps(iy2,jy0);
888 dz20 = _mm_sub_ps(iz2,jz0);
890 /* Calculate squared distance and things based on it */
891 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
892 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
893 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
895 rinv00 = gmx_mm_invsqrt_ps(rsq00);
896 rinv10 = gmx_mm_invsqrt_ps(rsq10);
897 rinv20 = gmx_mm_invsqrt_ps(rsq20);
899 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
900 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
901 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
903 /* Load parameters for j particles */
904 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
905 charge+jnrC+0,charge+jnrD+0);
906 vdwjidx0A = 2*vdwtype[jnrA+0];
907 vdwjidx0B = 2*vdwtype[jnrB+0];
908 vdwjidx0C = 2*vdwtype[jnrC+0];
909 vdwjidx0D = 2*vdwtype[jnrD+0];
911 fjx0 = _mm_setzero_ps();
912 fjy0 = _mm_setzero_ps();
913 fjz0 = _mm_setzero_ps();
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 if (gmx_mm_any_lt(rsq00,rcutoff2))
922 r00 = _mm_mul_ps(rsq00,rinv00);
924 /* Compute parameters for interactions between i and j atoms */
925 qq00 = _mm_mul_ps(iq0,jq0);
926 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
927 vdwparam+vdwioffset0+vdwjidx0B,
928 vdwparam+vdwioffset0+vdwjidx0C,
929 vdwparam+vdwioffset0+vdwjidx0D,
932 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
933 vdwgridparam+vdwioffset0+vdwjidx0B,
934 vdwgridparam+vdwioffset0+vdwjidx0C,
935 vdwgridparam+vdwioffset0+vdwjidx0D);
937 /* EWALD ELECTROSTATICS */
939 /* Analytical PME correction */
940 zeta2 = _mm_mul_ps(beta2,rsq00);
941 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
942 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
943 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
944 felec = _mm_mul_ps(qq00,felec);
946 /* Analytical LJ-PME */
947 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
948 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
949 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
950 exponent = gmx_simd_exp_r(ewcljrsq);
951 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
952 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
953 /* f6A = 6 * C6grid * (1 - poly) */
954 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
955 /* f6B = C6grid * exponent * beta^6 */
956 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
957 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
958 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
960 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
962 fscal = _mm_add_ps(felec,fvdw);
964 fscal = _mm_and_ps(fscal,cutoff_mask);
966 /* Update vectorial force */
967 fix0 = _mm_macc_ps(dx00,fscal,fix0);
968 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
969 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
971 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
972 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
973 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 if (gmx_mm_any_lt(rsq10,rcutoff2))
984 r10 = _mm_mul_ps(rsq10,rinv10);
986 /* Compute parameters for interactions between i and j atoms */
987 qq10 = _mm_mul_ps(iq1,jq0);
989 /* EWALD ELECTROSTATICS */
991 /* Analytical PME correction */
992 zeta2 = _mm_mul_ps(beta2,rsq10);
993 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
994 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
995 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
996 felec = _mm_mul_ps(qq10,felec);
998 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1002 fscal = _mm_and_ps(fscal,cutoff_mask);
1004 /* Update vectorial force */
1005 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1006 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1007 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1009 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1010 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1011 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 if (gmx_mm_any_lt(rsq20,rcutoff2))
1022 r20 = _mm_mul_ps(rsq20,rinv20);
1024 /* Compute parameters for interactions between i and j atoms */
1025 qq20 = _mm_mul_ps(iq2,jq0);
1027 /* EWALD ELECTROSTATICS */
1029 /* Analytical PME correction */
1030 zeta2 = _mm_mul_ps(beta2,rsq20);
1031 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1032 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1033 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1034 felec = _mm_mul_ps(qq20,felec);
1036 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1040 fscal = _mm_and_ps(fscal,cutoff_mask);
1042 /* Update vectorial force */
1043 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1044 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1045 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1047 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1048 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1049 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1053 fjptrA = f+j_coord_offsetA;
1054 fjptrB = f+j_coord_offsetB;
1055 fjptrC = f+j_coord_offsetC;
1056 fjptrD = f+j_coord_offsetD;
1058 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1060 /* Inner loop uses 114 flops */
1063 if(jidx<j_index_end)
1066 /* Get j neighbor index, and coordinate index */
1067 jnrlistA = jjnr[jidx];
1068 jnrlistB = jjnr[jidx+1];
1069 jnrlistC = jjnr[jidx+2];
1070 jnrlistD = jjnr[jidx+3];
1071 /* Sign of each element will be negative for non-real atoms.
1072 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1073 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1075 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1076 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1077 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1078 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1079 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1080 j_coord_offsetA = DIM*jnrA;
1081 j_coord_offsetB = DIM*jnrB;
1082 j_coord_offsetC = DIM*jnrC;
1083 j_coord_offsetD = DIM*jnrD;
1085 /* load j atom coordinates */
1086 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1087 x+j_coord_offsetC,x+j_coord_offsetD,
1090 /* Calculate displacement vector */
1091 dx00 = _mm_sub_ps(ix0,jx0);
1092 dy00 = _mm_sub_ps(iy0,jy0);
1093 dz00 = _mm_sub_ps(iz0,jz0);
1094 dx10 = _mm_sub_ps(ix1,jx0);
1095 dy10 = _mm_sub_ps(iy1,jy0);
1096 dz10 = _mm_sub_ps(iz1,jz0);
1097 dx20 = _mm_sub_ps(ix2,jx0);
1098 dy20 = _mm_sub_ps(iy2,jy0);
1099 dz20 = _mm_sub_ps(iz2,jz0);
1101 /* Calculate squared distance and things based on it */
1102 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1103 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1104 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1106 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1107 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1108 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1110 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1111 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1112 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1114 /* Load parameters for j particles */
1115 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1116 charge+jnrC+0,charge+jnrD+0);
1117 vdwjidx0A = 2*vdwtype[jnrA+0];
1118 vdwjidx0B = 2*vdwtype[jnrB+0];
1119 vdwjidx0C = 2*vdwtype[jnrC+0];
1120 vdwjidx0D = 2*vdwtype[jnrD+0];
1122 fjx0 = _mm_setzero_ps();
1123 fjy0 = _mm_setzero_ps();
1124 fjz0 = _mm_setzero_ps();
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 if (gmx_mm_any_lt(rsq00,rcutoff2))
1133 r00 = _mm_mul_ps(rsq00,rinv00);
1134 r00 = _mm_andnot_ps(dummy_mask,r00);
1136 /* Compute parameters for interactions between i and j atoms */
1137 qq00 = _mm_mul_ps(iq0,jq0);
1138 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1139 vdwparam+vdwioffset0+vdwjidx0B,
1140 vdwparam+vdwioffset0+vdwjidx0C,
1141 vdwparam+vdwioffset0+vdwjidx0D,
1144 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1145 vdwgridparam+vdwioffset0+vdwjidx0B,
1146 vdwgridparam+vdwioffset0+vdwjidx0C,
1147 vdwgridparam+vdwioffset0+vdwjidx0D);
1149 /* EWALD ELECTROSTATICS */
1151 /* Analytical PME correction */
1152 zeta2 = _mm_mul_ps(beta2,rsq00);
1153 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1154 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1155 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1156 felec = _mm_mul_ps(qq00,felec);
1158 /* Analytical LJ-PME */
1159 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1160 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1161 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1162 exponent = gmx_simd_exp_r(ewcljrsq);
1163 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1164 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1165 /* f6A = 6 * C6grid * (1 - poly) */
1166 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1167 /* f6B = C6grid * exponent * beta^6 */
1168 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1169 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1170 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1172 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1174 fscal = _mm_add_ps(felec,fvdw);
1176 fscal = _mm_and_ps(fscal,cutoff_mask);
1178 fscal = _mm_andnot_ps(dummy_mask,fscal);
1180 /* Update vectorial force */
1181 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1182 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1183 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1185 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1186 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1187 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 if (gmx_mm_any_lt(rsq10,rcutoff2))
1198 r10 = _mm_mul_ps(rsq10,rinv10);
1199 r10 = _mm_andnot_ps(dummy_mask,r10);
1201 /* Compute parameters for interactions between i and j atoms */
1202 qq10 = _mm_mul_ps(iq1,jq0);
1204 /* EWALD ELECTROSTATICS */
1206 /* Analytical PME correction */
1207 zeta2 = _mm_mul_ps(beta2,rsq10);
1208 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1209 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1210 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1211 felec = _mm_mul_ps(qq10,felec);
1213 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1217 fscal = _mm_and_ps(fscal,cutoff_mask);
1219 fscal = _mm_andnot_ps(dummy_mask,fscal);
1221 /* Update vectorial force */
1222 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1223 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1224 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1226 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1227 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1228 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 if (gmx_mm_any_lt(rsq20,rcutoff2))
1239 r20 = _mm_mul_ps(rsq20,rinv20);
1240 r20 = _mm_andnot_ps(dummy_mask,r20);
1242 /* Compute parameters for interactions between i and j atoms */
1243 qq20 = _mm_mul_ps(iq2,jq0);
1245 /* EWALD ELECTROSTATICS */
1247 /* Analytical PME correction */
1248 zeta2 = _mm_mul_ps(beta2,rsq20);
1249 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1250 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1251 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1252 felec = _mm_mul_ps(qq20,felec);
1254 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1258 fscal = _mm_and_ps(fscal,cutoff_mask);
1260 fscal = _mm_andnot_ps(dummy_mask,fscal);
1262 /* Update vectorial force */
1263 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1264 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1265 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1267 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1268 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1269 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1273 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1274 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1275 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1276 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1278 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1280 /* Inner loop uses 117 flops */
1283 /* End of innermost loop */
1285 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1286 f+i_coord_offset,fshift+i_shift_offset);
1288 /* Increment number of inner iterations */
1289 inneriter += j_index_end - j_index_start;
1291 /* Outer loop uses 18 flops */
1294 /* Increment number of outer iterations */
1297 /* Update outer/inner flops */
1299 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*117);