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_ElecEw_VdwLJEw_GeomW4P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_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;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
110 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
111 __m128 one_half = _mm_set1_ps(0.5);
112 __m128 minus_one = _mm_set1_ps(-1.0);
114 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
115 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
117 __m128 dummy_mask,cutoff_mask;
118 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
119 __m128 one = _mm_set1_ps(1.0);
120 __m128 two = _mm_set1_ps(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
137 vdwgridparam = fr->ljpme_c6grid;
138 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
139 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
140 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
142 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
143 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
144 beta2 = _mm_mul_ps(beta,beta);
145 beta3 = _mm_mul_ps(beta,beta2);
146 ewtab = fr->ic->tabq_coul_FDV0;
147 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
148 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 /* Avoid stupid compiler warnings */
158 jnrA = jnrB = jnrC = jnrD = 0;
167 for(iidx=0;iidx<4*DIM;iidx++)
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
190 fix0 = _mm_setzero_ps();
191 fiy0 = _mm_setzero_ps();
192 fiz0 = _mm_setzero_ps();
193 fix1 = _mm_setzero_ps();
194 fiy1 = _mm_setzero_ps();
195 fiz1 = _mm_setzero_ps();
196 fix2 = _mm_setzero_ps();
197 fiy2 = _mm_setzero_ps();
198 fiz2 = _mm_setzero_ps();
199 fix3 = _mm_setzero_ps();
200 fiy3 = _mm_setzero_ps();
201 fiz3 = _mm_setzero_ps();
203 /* Reset potential sums */
204 velecsum = _mm_setzero_ps();
205 vvdwsum = _mm_setzero_ps();
207 /* Start inner kernel loop */
208 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
211 /* Get j neighbor index, and coordinate index */
216 j_coord_offsetA = DIM*jnrA;
217 j_coord_offsetB = DIM*jnrB;
218 j_coord_offsetC = DIM*jnrC;
219 j_coord_offsetD = DIM*jnrD;
221 /* load j atom coordinates */
222 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
223 x+j_coord_offsetC,x+j_coord_offsetD,
226 /* Calculate displacement vector */
227 dx00 = _mm_sub_ps(ix0,jx0);
228 dy00 = _mm_sub_ps(iy0,jy0);
229 dz00 = _mm_sub_ps(iz0,jz0);
230 dx10 = _mm_sub_ps(ix1,jx0);
231 dy10 = _mm_sub_ps(iy1,jy0);
232 dz10 = _mm_sub_ps(iz1,jz0);
233 dx20 = _mm_sub_ps(ix2,jx0);
234 dy20 = _mm_sub_ps(iy2,jy0);
235 dz20 = _mm_sub_ps(iz2,jz0);
236 dx30 = _mm_sub_ps(ix3,jx0);
237 dy30 = _mm_sub_ps(iy3,jy0);
238 dz30 = _mm_sub_ps(iz3,jz0);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
242 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
243 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
244 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
246 rinv00 = gmx_mm_invsqrt_ps(rsq00);
247 rinv10 = gmx_mm_invsqrt_ps(rsq10);
248 rinv20 = gmx_mm_invsqrt_ps(rsq20);
249 rinv30 = gmx_mm_invsqrt_ps(rsq30);
251 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
252 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
253 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
254 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
256 /* Load parameters for j particles */
257 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
258 charge+jnrC+0,charge+jnrD+0);
259 vdwjidx0A = 2*vdwtype[jnrA+0];
260 vdwjidx0B = 2*vdwtype[jnrB+0];
261 vdwjidx0C = 2*vdwtype[jnrC+0];
262 vdwjidx0D = 2*vdwtype[jnrD+0];
264 fjx0 = _mm_setzero_ps();
265 fjy0 = _mm_setzero_ps();
266 fjz0 = _mm_setzero_ps();
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 r00 = _mm_mul_ps(rsq00,rinv00);
274 /* Compute parameters for interactions between i and j atoms */
275 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
276 vdwparam+vdwioffset0+vdwjidx0B,
277 vdwparam+vdwioffset0+vdwjidx0C,
278 vdwparam+vdwioffset0+vdwjidx0D,
281 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
282 vdwgridparam+vdwioffset0+vdwjidx0B,
283 vdwgridparam+vdwioffset0+vdwjidx0C,
284 vdwgridparam+vdwioffset0+vdwjidx0D);
286 /* Analytical LJ-PME */
287 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
288 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
289 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
290 exponent = gmx_simd_exp_r(ewcljrsq);
291 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
292 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
293 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
294 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
295 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
296 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
297 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
298 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);
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
305 /* Update vectorial force */
306 fix0 = _mm_macc_ps(dx00,fscal,fix0);
307 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
308 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
310 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
311 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
312 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r10 = _mm_mul_ps(rsq10,rinv10);
320 /* Compute parameters for interactions between i and j atoms */
321 qq10 = _mm_mul_ps(iq1,jq0);
323 /* EWALD ELECTROSTATICS */
325 /* Analytical PME correction */
326 zeta2 = _mm_mul_ps(beta2,rsq10);
327 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
328 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
329 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
330 felec = _mm_mul_ps(qq10,felec);
331 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
332 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
333 velec = _mm_mul_ps(qq10,velec);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm_add_ps(velecsum,velec);
340 /* Update vectorial force */
341 fix1 = _mm_macc_ps(dx10,fscal,fix1);
342 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
343 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
345 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
346 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
347 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r20 = _mm_mul_ps(rsq20,rinv20);
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm_mul_ps(iq2,jq0);
358 /* EWALD ELECTROSTATICS */
360 /* Analytical PME correction */
361 zeta2 = _mm_mul_ps(beta2,rsq20);
362 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
363 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
364 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
365 felec = _mm_mul_ps(qq20,felec);
366 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
367 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
368 velec = _mm_mul_ps(qq20,velec);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm_add_ps(velecsum,velec);
375 /* Update vectorial force */
376 fix2 = _mm_macc_ps(dx20,fscal,fix2);
377 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
378 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
380 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
381 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
382 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r30 = _mm_mul_ps(rsq30,rinv30);
390 /* Compute parameters for interactions between i and j atoms */
391 qq30 = _mm_mul_ps(iq3,jq0);
393 /* EWALD ELECTROSTATICS */
395 /* Analytical PME correction */
396 zeta2 = _mm_mul_ps(beta2,rsq30);
397 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
398 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
399 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
400 felec = _mm_mul_ps(qq30,felec);
401 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
402 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
403 velec = _mm_mul_ps(qq30,velec);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _mm_add_ps(velecsum,velec);
410 /* Update vectorial force */
411 fix3 = _mm_macc_ps(dx30,fscal,fix3);
412 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
413 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
415 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
416 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
417 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
419 fjptrA = f+j_coord_offsetA;
420 fjptrB = f+j_coord_offsetB;
421 fjptrC = f+j_coord_offsetC;
422 fjptrD = f+j_coord_offsetD;
424 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
426 /* Inner loop uses 137 flops */
432 /* Get j neighbor index, and coordinate index */
433 jnrlistA = jjnr[jidx];
434 jnrlistB = jjnr[jidx+1];
435 jnrlistC = jjnr[jidx+2];
436 jnrlistD = jjnr[jidx+3];
437 /* Sign of each element will be negative for non-real atoms.
438 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
439 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
441 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
442 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
443 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
444 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
445 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
446 j_coord_offsetA = DIM*jnrA;
447 j_coord_offsetB = DIM*jnrB;
448 j_coord_offsetC = DIM*jnrC;
449 j_coord_offsetD = DIM*jnrD;
451 /* load j atom coordinates */
452 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
453 x+j_coord_offsetC,x+j_coord_offsetD,
456 /* Calculate displacement vector */
457 dx00 = _mm_sub_ps(ix0,jx0);
458 dy00 = _mm_sub_ps(iy0,jy0);
459 dz00 = _mm_sub_ps(iz0,jz0);
460 dx10 = _mm_sub_ps(ix1,jx0);
461 dy10 = _mm_sub_ps(iy1,jy0);
462 dz10 = _mm_sub_ps(iz1,jz0);
463 dx20 = _mm_sub_ps(ix2,jx0);
464 dy20 = _mm_sub_ps(iy2,jy0);
465 dz20 = _mm_sub_ps(iz2,jz0);
466 dx30 = _mm_sub_ps(ix3,jx0);
467 dy30 = _mm_sub_ps(iy3,jy0);
468 dz30 = _mm_sub_ps(iz3,jz0);
470 /* Calculate squared distance and things based on it */
471 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
472 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
473 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
474 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
476 rinv00 = gmx_mm_invsqrt_ps(rsq00);
477 rinv10 = gmx_mm_invsqrt_ps(rsq10);
478 rinv20 = gmx_mm_invsqrt_ps(rsq20);
479 rinv30 = gmx_mm_invsqrt_ps(rsq30);
481 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
482 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
483 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
484 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
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 r00 = _mm_mul_ps(rsq00,rinv00);
503 r00 = _mm_andnot_ps(dummy_mask,r00);
505 /* Compute parameters for interactions between i and j atoms */
506 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
507 vdwparam+vdwioffset0+vdwjidx0B,
508 vdwparam+vdwioffset0+vdwjidx0C,
509 vdwparam+vdwioffset0+vdwjidx0D,
512 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
513 vdwgridparam+vdwioffset0+vdwjidx0B,
514 vdwgridparam+vdwioffset0+vdwjidx0C,
515 vdwgridparam+vdwioffset0+vdwjidx0D);
517 /* Analytical LJ-PME */
518 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
519 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
520 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
521 exponent = gmx_simd_exp_r(ewcljrsq);
522 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
523 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
524 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
525 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
526 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
527 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
528 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
529 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);
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
533 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
537 fscal = _mm_andnot_ps(dummy_mask,fscal);
539 /* Update vectorial force */
540 fix0 = _mm_macc_ps(dx00,fscal,fix0);
541 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
542 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
544 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
545 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
546 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 r10 = _mm_mul_ps(rsq10,rinv10);
553 r10 = _mm_andnot_ps(dummy_mask,r10);
555 /* Compute parameters for interactions between i and j atoms */
556 qq10 = _mm_mul_ps(iq1,jq0);
558 /* EWALD ELECTROSTATICS */
560 /* Analytical PME correction */
561 zeta2 = _mm_mul_ps(beta2,rsq10);
562 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
563 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
564 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
565 felec = _mm_mul_ps(qq10,felec);
566 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
567 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
568 velec = _mm_mul_ps(qq10,velec);
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_andnot_ps(dummy_mask,velec);
572 velecsum = _mm_add_ps(velecsum,velec);
576 fscal = _mm_andnot_ps(dummy_mask,fscal);
578 /* Update vectorial force */
579 fix1 = _mm_macc_ps(dx10,fscal,fix1);
580 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
581 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
583 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
584 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
585 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r20 = _mm_mul_ps(rsq20,rinv20);
592 r20 = _mm_andnot_ps(dummy_mask,r20);
594 /* Compute parameters for interactions between i and j atoms */
595 qq20 = _mm_mul_ps(iq2,jq0);
597 /* EWALD ELECTROSTATICS */
599 /* Analytical PME correction */
600 zeta2 = _mm_mul_ps(beta2,rsq20);
601 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
602 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
603 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
604 felec = _mm_mul_ps(qq20,felec);
605 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
606 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
607 velec = _mm_mul_ps(qq20,velec);
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velec = _mm_andnot_ps(dummy_mask,velec);
611 velecsum = _mm_add_ps(velecsum,velec);
615 fscal = _mm_andnot_ps(dummy_mask,fscal);
617 /* Update vectorial force */
618 fix2 = _mm_macc_ps(dx20,fscal,fix2);
619 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
620 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
622 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
623 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
624 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
626 /**************************
627 * CALCULATE INTERACTIONS *
628 **************************/
630 r30 = _mm_mul_ps(rsq30,rinv30);
631 r30 = _mm_andnot_ps(dummy_mask,r30);
633 /* Compute parameters for interactions between i and j atoms */
634 qq30 = _mm_mul_ps(iq3,jq0);
636 /* EWALD ELECTROSTATICS */
638 /* Analytical PME correction */
639 zeta2 = _mm_mul_ps(beta2,rsq30);
640 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
641 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
642 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
643 felec = _mm_mul_ps(qq30,felec);
644 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
645 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
646 velec = _mm_mul_ps(qq30,velec);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_andnot_ps(dummy_mask,velec);
650 velecsum = _mm_add_ps(velecsum,velec);
654 fscal = _mm_andnot_ps(dummy_mask,fscal);
656 /* Update vectorial force */
657 fix3 = _mm_macc_ps(dx30,fscal,fix3);
658 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
659 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
661 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
662 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
663 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
665 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
666 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
667 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
668 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
670 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
672 /* Inner loop uses 141 flops */
675 /* End of innermost loop */
677 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
678 f+i_coord_offset,fshift+i_shift_offset);
681 /* Update potential energies */
682 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
683 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
685 /* Increment number of inner iterations */
686 inneriter += j_index_end - j_index_start;
688 /* Outer loop uses 26 flops */
691 /* Increment number of outer iterations */
694 /* Update outer/inner flops */
696 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*141);
699 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_128_fma_single
700 * Electrostatics interaction: Ewald
701 * VdW interaction: LJEwald
702 * Geometry: Water4-Particle
703 * Calculate force/pot: Force
706 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_128_fma_single
707 (t_nblist * gmx_restrict nlist,
708 rvec * gmx_restrict xx,
709 rvec * gmx_restrict ff,
710 t_forcerec * gmx_restrict fr,
711 t_mdatoms * gmx_restrict mdatoms,
712 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
713 t_nrnb * gmx_restrict nrnb)
715 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
716 * just 0 for non-waters.
717 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
718 * jnr indices corresponding to data put in the four positions in the SIMD register.
720 int i_shift_offset,i_coord_offset,outeriter,inneriter;
721 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
722 int jnrA,jnrB,jnrC,jnrD;
723 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
724 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
725 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
727 real *shiftvec,*fshift,*x,*f;
728 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
730 __m128 fscal,rcutoff,rcutoff2,jidxall;
732 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
734 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
736 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
738 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
739 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
740 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
741 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
742 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
743 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
744 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
745 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
748 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
751 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
752 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
758 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
759 __m128 one_half = _mm_set1_ps(0.5);
760 __m128 minus_one = _mm_set1_ps(-1.0);
762 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
763 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
765 __m128 dummy_mask,cutoff_mask;
766 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
767 __m128 one = _mm_set1_ps(1.0);
768 __m128 two = _mm_set1_ps(2.0);
774 jindex = nlist->jindex;
776 shiftidx = nlist->shift;
778 shiftvec = fr->shift_vec[0];
779 fshift = fr->fshift[0];
780 facel = _mm_set1_ps(fr->epsfac);
781 charge = mdatoms->chargeA;
782 nvdwtype = fr->ntype;
784 vdwtype = mdatoms->typeA;
785 vdwgridparam = fr->ljpme_c6grid;
786 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
787 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
788 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
790 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
791 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
792 beta2 = _mm_mul_ps(beta,beta);
793 beta3 = _mm_mul_ps(beta,beta2);
794 ewtab = fr->ic->tabq_coul_F;
795 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
796 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
798 /* Setup water-specific parameters */
799 inr = nlist->iinr[0];
800 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
801 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
802 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
803 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
805 /* Avoid stupid compiler warnings */
806 jnrA = jnrB = jnrC = jnrD = 0;
815 for(iidx=0;iidx<4*DIM;iidx++)
820 /* Start outer loop over neighborlists */
821 for(iidx=0; iidx<nri; iidx++)
823 /* Load shift vector for this list */
824 i_shift_offset = DIM*shiftidx[iidx];
826 /* Load limits for loop over neighbors */
827 j_index_start = jindex[iidx];
828 j_index_end = jindex[iidx+1];
830 /* Get outer coordinate index */
832 i_coord_offset = DIM*inr;
834 /* Load i particle coords and add shift vector */
835 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
836 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
838 fix0 = _mm_setzero_ps();
839 fiy0 = _mm_setzero_ps();
840 fiz0 = _mm_setzero_ps();
841 fix1 = _mm_setzero_ps();
842 fiy1 = _mm_setzero_ps();
843 fiz1 = _mm_setzero_ps();
844 fix2 = _mm_setzero_ps();
845 fiy2 = _mm_setzero_ps();
846 fiz2 = _mm_setzero_ps();
847 fix3 = _mm_setzero_ps();
848 fiy3 = _mm_setzero_ps();
849 fiz3 = _mm_setzero_ps();
851 /* Start inner kernel loop */
852 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
855 /* Get j neighbor index, and coordinate index */
860 j_coord_offsetA = DIM*jnrA;
861 j_coord_offsetB = DIM*jnrB;
862 j_coord_offsetC = DIM*jnrC;
863 j_coord_offsetD = DIM*jnrD;
865 /* load j atom coordinates */
866 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
867 x+j_coord_offsetC,x+j_coord_offsetD,
870 /* Calculate displacement vector */
871 dx00 = _mm_sub_ps(ix0,jx0);
872 dy00 = _mm_sub_ps(iy0,jy0);
873 dz00 = _mm_sub_ps(iz0,jz0);
874 dx10 = _mm_sub_ps(ix1,jx0);
875 dy10 = _mm_sub_ps(iy1,jy0);
876 dz10 = _mm_sub_ps(iz1,jz0);
877 dx20 = _mm_sub_ps(ix2,jx0);
878 dy20 = _mm_sub_ps(iy2,jy0);
879 dz20 = _mm_sub_ps(iz2,jz0);
880 dx30 = _mm_sub_ps(ix3,jx0);
881 dy30 = _mm_sub_ps(iy3,jy0);
882 dz30 = _mm_sub_ps(iz3,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
886 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
887 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
888 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
890 rinv00 = gmx_mm_invsqrt_ps(rsq00);
891 rinv10 = gmx_mm_invsqrt_ps(rsq10);
892 rinv20 = gmx_mm_invsqrt_ps(rsq20);
893 rinv30 = gmx_mm_invsqrt_ps(rsq30);
895 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
896 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
897 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
898 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
900 /* Load parameters for j particles */
901 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
902 charge+jnrC+0,charge+jnrD+0);
903 vdwjidx0A = 2*vdwtype[jnrA+0];
904 vdwjidx0B = 2*vdwtype[jnrB+0];
905 vdwjidx0C = 2*vdwtype[jnrC+0];
906 vdwjidx0D = 2*vdwtype[jnrD+0];
908 fjx0 = _mm_setzero_ps();
909 fjy0 = _mm_setzero_ps();
910 fjz0 = _mm_setzero_ps();
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 r00 = _mm_mul_ps(rsq00,rinv00);
918 /* Compute parameters for interactions between i and j atoms */
919 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
920 vdwparam+vdwioffset0+vdwjidx0B,
921 vdwparam+vdwioffset0+vdwjidx0C,
922 vdwparam+vdwioffset0+vdwjidx0D,
925 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
926 vdwgridparam+vdwioffset0+vdwjidx0B,
927 vdwgridparam+vdwioffset0+vdwjidx0C,
928 vdwgridparam+vdwioffset0+vdwjidx0D);
930 /* Analytical LJ-PME */
931 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
932 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
933 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
934 exponent = gmx_simd_exp_r(ewcljrsq);
935 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
936 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
937 /* f6A = 6 * C6grid * (1 - poly) */
938 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
939 /* f6B = C6grid * exponent * beta^6 */
940 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
941 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
942 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
946 /* Update vectorial force */
947 fix0 = _mm_macc_ps(dx00,fscal,fix0);
948 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
949 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
951 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
952 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
953 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r10 = _mm_mul_ps(rsq10,rinv10);
961 /* Compute parameters for interactions between i and j atoms */
962 qq10 = _mm_mul_ps(iq1,jq0);
964 /* EWALD ELECTROSTATICS */
966 /* Analytical PME correction */
967 zeta2 = _mm_mul_ps(beta2,rsq10);
968 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
969 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
970 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
971 felec = _mm_mul_ps(qq10,felec);
975 /* Update vectorial force */
976 fix1 = _mm_macc_ps(dx10,fscal,fix1);
977 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
978 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
980 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
981 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
982 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r20 = _mm_mul_ps(rsq20,rinv20);
990 /* Compute parameters for interactions between i and j atoms */
991 qq20 = _mm_mul_ps(iq2,jq0);
993 /* EWALD ELECTROSTATICS */
995 /* Analytical PME correction */
996 zeta2 = _mm_mul_ps(beta2,rsq20);
997 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
998 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
999 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1000 felec = _mm_mul_ps(qq20,felec);
1004 /* Update vectorial force */
1005 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1006 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1007 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1009 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1010 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1011 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 r30 = _mm_mul_ps(rsq30,rinv30);
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq30 = _mm_mul_ps(iq3,jq0);
1022 /* EWALD ELECTROSTATICS */
1024 /* Analytical PME correction */
1025 zeta2 = _mm_mul_ps(beta2,rsq30);
1026 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1027 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1028 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1029 felec = _mm_mul_ps(qq30,felec);
1033 /* Update vectorial force */
1034 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1035 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1036 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1038 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1039 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1040 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1042 fjptrA = f+j_coord_offsetA;
1043 fjptrB = f+j_coord_offsetB;
1044 fjptrC = f+j_coord_offsetC;
1045 fjptrD = f+j_coord_offsetD;
1047 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1049 /* Inner loop uses 131 flops */
1052 if(jidx<j_index_end)
1055 /* Get j neighbor index, and coordinate index */
1056 jnrlistA = jjnr[jidx];
1057 jnrlistB = jjnr[jidx+1];
1058 jnrlistC = jjnr[jidx+2];
1059 jnrlistD = jjnr[jidx+3];
1060 /* Sign of each element will be negative for non-real atoms.
1061 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1062 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1064 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1065 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1066 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1067 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1068 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1069 j_coord_offsetA = DIM*jnrA;
1070 j_coord_offsetB = DIM*jnrB;
1071 j_coord_offsetC = DIM*jnrC;
1072 j_coord_offsetD = DIM*jnrD;
1074 /* load j atom coordinates */
1075 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1076 x+j_coord_offsetC,x+j_coord_offsetD,
1079 /* Calculate displacement vector */
1080 dx00 = _mm_sub_ps(ix0,jx0);
1081 dy00 = _mm_sub_ps(iy0,jy0);
1082 dz00 = _mm_sub_ps(iz0,jz0);
1083 dx10 = _mm_sub_ps(ix1,jx0);
1084 dy10 = _mm_sub_ps(iy1,jy0);
1085 dz10 = _mm_sub_ps(iz1,jz0);
1086 dx20 = _mm_sub_ps(ix2,jx0);
1087 dy20 = _mm_sub_ps(iy2,jy0);
1088 dz20 = _mm_sub_ps(iz2,jz0);
1089 dx30 = _mm_sub_ps(ix3,jx0);
1090 dy30 = _mm_sub_ps(iy3,jy0);
1091 dz30 = _mm_sub_ps(iz3,jz0);
1093 /* Calculate squared distance and things based on it */
1094 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1095 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1096 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1097 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1099 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1100 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1101 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1102 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1104 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1105 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1106 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1107 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1109 /* Load parameters for j particles */
1110 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1111 charge+jnrC+0,charge+jnrD+0);
1112 vdwjidx0A = 2*vdwtype[jnrA+0];
1113 vdwjidx0B = 2*vdwtype[jnrB+0];
1114 vdwjidx0C = 2*vdwtype[jnrC+0];
1115 vdwjidx0D = 2*vdwtype[jnrD+0];
1117 fjx0 = _mm_setzero_ps();
1118 fjy0 = _mm_setzero_ps();
1119 fjz0 = _mm_setzero_ps();
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 r00 = _mm_mul_ps(rsq00,rinv00);
1126 r00 = _mm_andnot_ps(dummy_mask,r00);
1128 /* Compute parameters for interactions between i and j atoms */
1129 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1130 vdwparam+vdwioffset0+vdwjidx0B,
1131 vdwparam+vdwioffset0+vdwjidx0C,
1132 vdwparam+vdwioffset0+vdwjidx0D,
1135 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1136 vdwgridparam+vdwioffset0+vdwjidx0B,
1137 vdwgridparam+vdwioffset0+vdwjidx0C,
1138 vdwgridparam+vdwioffset0+vdwjidx0D);
1140 /* Analytical LJ-PME */
1141 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1142 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1143 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1144 exponent = gmx_simd_exp_r(ewcljrsq);
1145 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1146 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1147 /* f6A = 6 * C6grid * (1 - poly) */
1148 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1149 /* f6B = C6grid * exponent * beta^6 */
1150 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1151 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1152 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1156 fscal = _mm_andnot_ps(dummy_mask,fscal);
1158 /* Update vectorial force */
1159 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1160 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1161 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1163 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1164 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1165 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 r10 = _mm_mul_ps(rsq10,rinv10);
1172 r10 = _mm_andnot_ps(dummy_mask,r10);
1174 /* Compute parameters for interactions between i and j atoms */
1175 qq10 = _mm_mul_ps(iq1,jq0);
1177 /* EWALD ELECTROSTATICS */
1179 /* Analytical PME correction */
1180 zeta2 = _mm_mul_ps(beta2,rsq10);
1181 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1182 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1183 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1184 felec = _mm_mul_ps(qq10,felec);
1188 fscal = _mm_andnot_ps(dummy_mask,fscal);
1190 /* Update vectorial force */
1191 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1192 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1193 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1195 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1196 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1197 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 r20 = _mm_mul_ps(rsq20,rinv20);
1204 r20 = _mm_andnot_ps(dummy_mask,r20);
1206 /* Compute parameters for interactions between i and j atoms */
1207 qq20 = _mm_mul_ps(iq2,jq0);
1209 /* EWALD ELECTROSTATICS */
1211 /* Analytical PME correction */
1212 zeta2 = _mm_mul_ps(beta2,rsq20);
1213 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1214 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1215 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1216 felec = _mm_mul_ps(qq20,felec);
1220 fscal = _mm_andnot_ps(dummy_mask,fscal);
1222 /* Update vectorial force */
1223 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1224 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1225 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1227 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1228 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1229 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 r30 = _mm_mul_ps(rsq30,rinv30);
1236 r30 = _mm_andnot_ps(dummy_mask,r30);
1238 /* Compute parameters for interactions between i and j atoms */
1239 qq30 = _mm_mul_ps(iq3,jq0);
1241 /* EWALD ELECTROSTATICS */
1243 /* Analytical PME correction */
1244 zeta2 = _mm_mul_ps(beta2,rsq30);
1245 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1246 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1247 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1248 felec = _mm_mul_ps(qq30,felec);
1252 fscal = _mm_andnot_ps(dummy_mask,fscal);
1254 /* Update vectorial force */
1255 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1256 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1257 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1259 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1260 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1261 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1263 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1264 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1265 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1266 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1268 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1270 /* Inner loop uses 135 flops */
1273 /* End of innermost loop */
1275 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1276 f+i_coord_offset,fshift+i_shift_offset);
1278 /* Increment number of inner iterations */
1279 inneriter += j_index_end - j_index_start;
1281 /* Outer loop uses 24 flops */
1284 /* Increment number of outer iterations */
1287 /* Update outer/inner flops */
1289 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*135);