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.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
108 __m128i ifour = _mm_set1_epi32(4);
109 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
112 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
113 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
115 __m128 dummy_mask,cutoff_mask;
116 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
117 __m128 one = _mm_set1_ps(1.0);
118 __m128 two = _mm_set1_ps(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_ps(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_vdw->data;
137 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
139 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
140 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
141 beta2 = _mm_mul_ps(beta,beta);
142 beta3 = _mm_mul_ps(beta,beta2);
143 ewtab = fr->ic->tabq_coul_FDV0;
144 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
145 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[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 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm_setzero_ps();
188 fiy0 = _mm_setzero_ps();
189 fiz0 = _mm_setzero_ps();
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
196 fix3 = _mm_setzero_ps();
197 fiy3 = _mm_setzero_ps();
198 fiz3 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx10 = _mm_sub_ps(ix1,jx0);
228 dy10 = _mm_sub_ps(iy1,jy0);
229 dz10 = _mm_sub_ps(iz1,jz0);
230 dx20 = _mm_sub_ps(ix2,jx0);
231 dy20 = _mm_sub_ps(iy2,jy0);
232 dz20 = _mm_sub_ps(iz2,jz0);
233 dx30 = _mm_sub_ps(ix3,jx0);
234 dy30 = _mm_sub_ps(iy3,jy0);
235 dz30 = _mm_sub_ps(iz3,jz0);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
239 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
240 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
241 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
243 rinv00 = gmx_mm_invsqrt_ps(rsq00);
244 rinv10 = gmx_mm_invsqrt_ps(rsq10);
245 rinv20 = gmx_mm_invsqrt_ps(rsq20);
246 rinv30 = gmx_mm_invsqrt_ps(rsq30);
248 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
249 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
250 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
252 /* Load parameters for j particles */
253 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
254 charge+jnrC+0,charge+jnrD+0);
255 vdwjidx0A = 2*vdwtype[jnrA+0];
256 vdwjidx0B = 2*vdwtype[jnrB+0];
257 vdwjidx0C = 2*vdwtype[jnrC+0];
258 vdwjidx0D = 2*vdwtype[jnrD+0];
260 fjx0 = _mm_setzero_ps();
261 fjy0 = _mm_setzero_ps();
262 fjz0 = _mm_setzero_ps();
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 r00 = _mm_mul_ps(rsq00,rinv00);
270 /* Compute parameters for interactions between i and j atoms */
271 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
272 vdwparam+vdwioffset0+vdwjidx0B,
273 vdwparam+vdwioffset0+vdwjidx0C,
274 vdwparam+vdwioffset0+vdwjidx0D,
277 /* Calculate table index by multiplying r with table scale and truncate to integer */
278 rt = _mm_mul_ps(r00,vftabscale);
279 vfitab = _mm_cvttps_epi32(rt);
281 vfeps = _mm_frcz_ps(rt);
283 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
285 twovfeps = _mm_add_ps(vfeps,vfeps);
286 vfitab = _mm_slli_epi32(vfitab,3);
288 /* CUBIC SPLINE TABLE DISPERSION */
289 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
290 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
291 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
292 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
293 _MM_TRANSPOSE4_PS(Y,F,G,H);
294 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
295 VV = _mm_macc_ps(vfeps,Fp,Y);
296 vvdw6 = _mm_mul_ps(c6_00,VV);
297 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
298 fvdw6 = _mm_mul_ps(c6_00,FF);
300 /* CUBIC SPLINE TABLE REPULSION */
301 vfitab = _mm_add_epi32(vfitab,ifour);
302 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
303 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
304 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
305 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
306 _MM_TRANSPOSE4_PS(Y,F,G,H);
307 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
308 VV = _mm_macc_ps(vfeps,Fp,Y);
309 vvdw12 = _mm_mul_ps(c12_00,VV);
310 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
311 fvdw12 = _mm_mul_ps(c12_00,FF);
312 vvdw = _mm_add_ps(vvdw12,vvdw6);
313 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
320 /* Update vectorial force */
321 fix0 = _mm_macc_ps(dx00,fscal,fix0);
322 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
323 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
325 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
326 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
327 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 r10 = _mm_mul_ps(rsq10,rinv10);
335 /* Compute parameters for interactions between i and j atoms */
336 qq10 = _mm_mul_ps(iq1,jq0);
338 /* EWALD ELECTROSTATICS */
340 /* Analytical PME correction */
341 zeta2 = _mm_mul_ps(beta2,rsq10);
342 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
343 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
344 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
345 felec = _mm_mul_ps(qq10,felec);
346 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
347 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
348 velec = _mm_mul_ps(qq10,velec);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velecsum = _mm_add_ps(velecsum,velec);
355 /* Update vectorial force */
356 fix1 = _mm_macc_ps(dx10,fscal,fix1);
357 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
358 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
360 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
361 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
362 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 r20 = _mm_mul_ps(rsq20,rinv20);
370 /* Compute parameters for interactions between i and j atoms */
371 qq20 = _mm_mul_ps(iq2,jq0);
373 /* EWALD ELECTROSTATICS */
375 /* Analytical PME correction */
376 zeta2 = _mm_mul_ps(beta2,rsq20);
377 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
378 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
379 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
380 felec = _mm_mul_ps(qq20,felec);
381 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
382 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
383 velec = _mm_mul_ps(qq20,velec);
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm_add_ps(velecsum,velec);
390 /* Update vectorial force */
391 fix2 = _mm_macc_ps(dx20,fscal,fix2);
392 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
393 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
395 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
396 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
397 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 r30 = _mm_mul_ps(rsq30,rinv30);
405 /* Compute parameters for interactions between i and j atoms */
406 qq30 = _mm_mul_ps(iq3,jq0);
408 /* EWALD ELECTROSTATICS */
410 /* Analytical PME correction */
411 zeta2 = _mm_mul_ps(beta2,rsq30);
412 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
413 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
414 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
415 felec = _mm_mul_ps(qq30,felec);
416 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
417 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
418 velec = _mm_mul_ps(qq30,velec);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm_add_ps(velecsum,velec);
425 /* Update vectorial force */
426 fix3 = _mm_macc_ps(dx30,fscal,fix3);
427 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
428 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
430 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
431 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
432 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
434 fjptrA = f+j_coord_offsetA;
435 fjptrB = f+j_coord_offsetB;
436 fjptrC = f+j_coord_offsetC;
437 fjptrD = f+j_coord_offsetD;
439 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
441 /* Inner loop uses 146 flops */
447 /* Get j neighbor index, and coordinate index */
448 jnrlistA = jjnr[jidx];
449 jnrlistB = jjnr[jidx+1];
450 jnrlistC = jjnr[jidx+2];
451 jnrlistD = jjnr[jidx+3];
452 /* Sign of each element will be negative for non-real atoms.
453 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
454 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
456 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
457 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
458 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
459 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
460 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
461 j_coord_offsetA = DIM*jnrA;
462 j_coord_offsetB = DIM*jnrB;
463 j_coord_offsetC = DIM*jnrC;
464 j_coord_offsetD = DIM*jnrD;
466 /* load j atom coordinates */
467 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
468 x+j_coord_offsetC,x+j_coord_offsetD,
471 /* Calculate displacement vector */
472 dx00 = _mm_sub_ps(ix0,jx0);
473 dy00 = _mm_sub_ps(iy0,jy0);
474 dz00 = _mm_sub_ps(iz0,jz0);
475 dx10 = _mm_sub_ps(ix1,jx0);
476 dy10 = _mm_sub_ps(iy1,jy0);
477 dz10 = _mm_sub_ps(iz1,jz0);
478 dx20 = _mm_sub_ps(ix2,jx0);
479 dy20 = _mm_sub_ps(iy2,jy0);
480 dz20 = _mm_sub_ps(iz2,jz0);
481 dx30 = _mm_sub_ps(ix3,jx0);
482 dy30 = _mm_sub_ps(iy3,jy0);
483 dz30 = _mm_sub_ps(iz3,jz0);
485 /* Calculate squared distance and things based on it */
486 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
487 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
488 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
489 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
491 rinv00 = gmx_mm_invsqrt_ps(rsq00);
492 rinv10 = gmx_mm_invsqrt_ps(rsq10);
493 rinv20 = gmx_mm_invsqrt_ps(rsq20);
494 rinv30 = gmx_mm_invsqrt_ps(rsq30);
496 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
497 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
498 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
500 /* Load parameters for j particles */
501 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
502 charge+jnrC+0,charge+jnrD+0);
503 vdwjidx0A = 2*vdwtype[jnrA+0];
504 vdwjidx0B = 2*vdwtype[jnrB+0];
505 vdwjidx0C = 2*vdwtype[jnrC+0];
506 vdwjidx0D = 2*vdwtype[jnrD+0];
508 fjx0 = _mm_setzero_ps();
509 fjy0 = _mm_setzero_ps();
510 fjz0 = _mm_setzero_ps();
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 r00 = _mm_mul_ps(rsq00,rinv00);
517 r00 = _mm_andnot_ps(dummy_mask,r00);
519 /* Compute parameters for interactions between i and j atoms */
520 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
521 vdwparam+vdwioffset0+vdwjidx0B,
522 vdwparam+vdwioffset0+vdwjidx0C,
523 vdwparam+vdwioffset0+vdwjidx0D,
526 /* Calculate table index by multiplying r with table scale and truncate to integer */
527 rt = _mm_mul_ps(r00,vftabscale);
528 vfitab = _mm_cvttps_epi32(rt);
530 vfeps = _mm_frcz_ps(rt);
532 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
534 twovfeps = _mm_add_ps(vfeps,vfeps);
535 vfitab = _mm_slli_epi32(vfitab,3);
537 /* CUBIC SPLINE TABLE DISPERSION */
538 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
539 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
540 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
541 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
542 _MM_TRANSPOSE4_PS(Y,F,G,H);
543 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
544 VV = _mm_macc_ps(vfeps,Fp,Y);
545 vvdw6 = _mm_mul_ps(c6_00,VV);
546 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
547 fvdw6 = _mm_mul_ps(c6_00,FF);
549 /* CUBIC SPLINE TABLE REPULSION */
550 vfitab = _mm_add_epi32(vfitab,ifour);
551 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
552 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
553 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
554 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
555 _MM_TRANSPOSE4_PS(Y,F,G,H);
556 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
557 VV = _mm_macc_ps(vfeps,Fp,Y);
558 vvdw12 = _mm_mul_ps(c12_00,VV);
559 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
560 fvdw12 = _mm_mul_ps(c12_00,FF);
561 vvdw = _mm_add_ps(vvdw12,vvdw6);
562 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
566 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
570 fscal = _mm_andnot_ps(dummy_mask,fscal);
572 /* Update vectorial force */
573 fix0 = _mm_macc_ps(dx00,fscal,fix0);
574 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
575 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
577 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
578 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
579 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 r10 = _mm_mul_ps(rsq10,rinv10);
586 r10 = _mm_andnot_ps(dummy_mask,r10);
588 /* Compute parameters for interactions between i and j atoms */
589 qq10 = _mm_mul_ps(iq1,jq0);
591 /* EWALD ELECTROSTATICS */
593 /* Analytical PME correction */
594 zeta2 = _mm_mul_ps(beta2,rsq10);
595 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
596 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
597 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
598 felec = _mm_mul_ps(qq10,felec);
599 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
600 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
601 velec = _mm_mul_ps(qq10,velec);
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velec = _mm_andnot_ps(dummy_mask,velec);
605 velecsum = _mm_add_ps(velecsum,velec);
609 fscal = _mm_andnot_ps(dummy_mask,fscal);
611 /* Update vectorial force */
612 fix1 = _mm_macc_ps(dx10,fscal,fix1);
613 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
614 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
616 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
617 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
618 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 r20 = _mm_mul_ps(rsq20,rinv20);
625 r20 = _mm_andnot_ps(dummy_mask,r20);
627 /* Compute parameters for interactions between i and j atoms */
628 qq20 = _mm_mul_ps(iq2,jq0);
630 /* EWALD ELECTROSTATICS */
632 /* Analytical PME correction */
633 zeta2 = _mm_mul_ps(beta2,rsq20);
634 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
635 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
636 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
637 felec = _mm_mul_ps(qq20,felec);
638 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
639 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
640 velec = _mm_mul_ps(qq20,velec);
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm_andnot_ps(dummy_mask,velec);
644 velecsum = _mm_add_ps(velecsum,velec);
648 fscal = _mm_andnot_ps(dummy_mask,fscal);
650 /* Update vectorial force */
651 fix2 = _mm_macc_ps(dx20,fscal,fix2);
652 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
653 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
655 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
656 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
657 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 r30 = _mm_mul_ps(rsq30,rinv30);
664 r30 = _mm_andnot_ps(dummy_mask,r30);
666 /* Compute parameters for interactions between i and j atoms */
667 qq30 = _mm_mul_ps(iq3,jq0);
669 /* EWALD ELECTROSTATICS */
671 /* Analytical PME correction */
672 zeta2 = _mm_mul_ps(beta2,rsq30);
673 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
674 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
675 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
676 felec = _mm_mul_ps(qq30,felec);
677 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
678 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
679 velec = _mm_mul_ps(qq30,velec);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_andnot_ps(dummy_mask,velec);
683 velecsum = _mm_add_ps(velecsum,velec);
687 fscal = _mm_andnot_ps(dummy_mask,fscal);
689 /* Update vectorial force */
690 fix3 = _mm_macc_ps(dx30,fscal,fix3);
691 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
692 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
694 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
695 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
696 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
698 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
699 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
700 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
701 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
703 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
705 /* Inner loop uses 150 flops */
708 /* End of innermost loop */
710 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
711 f+i_coord_offset,fshift+i_shift_offset);
714 /* Update potential energies */
715 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
716 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
718 /* Increment number of inner iterations */
719 inneriter += j_index_end - j_index_start;
721 /* Outer loop uses 26 flops */
724 /* Increment number of outer iterations */
727 /* Update outer/inner flops */
729 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*150);
732 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_128_fma_single
733 * Electrostatics interaction: Ewald
734 * VdW interaction: CubicSplineTable
735 * Geometry: Water4-Particle
736 * Calculate force/pot: Force
739 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_128_fma_single
740 (t_nblist * gmx_restrict nlist,
741 rvec * gmx_restrict xx,
742 rvec * gmx_restrict ff,
743 t_forcerec * gmx_restrict fr,
744 t_mdatoms * gmx_restrict mdatoms,
745 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
746 t_nrnb * gmx_restrict nrnb)
748 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
749 * just 0 for non-waters.
750 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
751 * jnr indices corresponding to data put in the four positions in the SIMD register.
753 int i_shift_offset,i_coord_offset,outeriter,inneriter;
754 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
755 int jnrA,jnrB,jnrC,jnrD;
756 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
757 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
758 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
760 real *shiftvec,*fshift,*x,*f;
761 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
763 __m128 fscal,rcutoff,rcutoff2,jidxall;
765 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
767 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
769 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
771 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
772 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
773 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
774 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
775 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
776 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
777 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
778 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
781 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
784 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
785 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
787 __m128i ifour = _mm_set1_epi32(4);
788 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
791 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
792 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
794 __m128 dummy_mask,cutoff_mask;
795 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
796 __m128 one = _mm_set1_ps(1.0);
797 __m128 two = _mm_set1_ps(2.0);
803 jindex = nlist->jindex;
805 shiftidx = nlist->shift;
807 shiftvec = fr->shift_vec[0];
808 fshift = fr->fshift[0];
809 facel = _mm_set1_ps(fr->epsfac);
810 charge = mdatoms->chargeA;
811 nvdwtype = fr->ntype;
813 vdwtype = mdatoms->typeA;
815 vftab = kernel_data->table_vdw->data;
816 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
818 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
819 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
820 beta2 = _mm_mul_ps(beta,beta);
821 beta3 = _mm_mul_ps(beta,beta2);
822 ewtab = fr->ic->tabq_coul_F;
823 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
824 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
826 /* Setup water-specific parameters */
827 inr = nlist->iinr[0];
828 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
829 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
830 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
831 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
833 /* Avoid stupid compiler warnings */
834 jnrA = jnrB = jnrC = jnrD = 0;
843 for(iidx=0;iidx<4*DIM;iidx++)
848 /* Start outer loop over neighborlists */
849 for(iidx=0; iidx<nri; iidx++)
851 /* Load shift vector for this list */
852 i_shift_offset = DIM*shiftidx[iidx];
854 /* Load limits for loop over neighbors */
855 j_index_start = jindex[iidx];
856 j_index_end = jindex[iidx+1];
858 /* Get outer coordinate index */
860 i_coord_offset = DIM*inr;
862 /* Load i particle coords and add shift vector */
863 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
864 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
866 fix0 = _mm_setzero_ps();
867 fiy0 = _mm_setzero_ps();
868 fiz0 = _mm_setzero_ps();
869 fix1 = _mm_setzero_ps();
870 fiy1 = _mm_setzero_ps();
871 fiz1 = _mm_setzero_ps();
872 fix2 = _mm_setzero_ps();
873 fiy2 = _mm_setzero_ps();
874 fiz2 = _mm_setzero_ps();
875 fix3 = _mm_setzero_ps();
876 fiy3 = _mm_setzero_ps();
877 fiz3 = _mm_setzero_ps();
879 /* Start inner kernel loop */
880 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
883 /* Get j neighbor index, and coordinate index */
888 j_coord_offsetA = DIM*jnrA;
889 j_coord_offsetB = DIM*jnrB;
890 j_coord_offsetC = DIM*jnrC;
891 j_coord_offsetD = DIM*jnrD;
893 /* load j atom coordinates */
894 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
895 x+j_coord_offsetC,x+j_coord_offsetD,
898 /* Calculate displacement vector */
899 dx00 = _mm_sub_ps(ix0,jx0);
900 dy00 = _mm_sub_ps(iy0,jy0);
901 dz00 = _mm_sub_ps(iz0,jz0);
902 dx10 = _mm_sub_ps(ix1,jx0);
903 dy10 = _mm_sub_ps(iy1,jy0);
904 dz10 = _mm_sub_ps(iz1,jz0);
905 dx20 = _mm_sub_ps(ix2,jx0);
906 dy20 = _mm_sub_ps(iy2,jy0);
907 dz20 = _mm_sub_ps(iz2,jz0);
908 dx30 = _mm_sub_ps(ix3,jx0);
909 dy30 = _mm_sub_ps(iy3,jy0);
910 dz30 = _mm_sub_ps(iz3,jz0);
912 /* Calculate squared distance and things based on it */
913 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
914 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
915 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
916 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
918 rinv00 = gmx_mm_invsqrt_ps(rsq00);
919 rinv10 = gmx_mm_invsqrt_ps(rsq10);
920 rinv20 = gmx_mm_invsqrt_ps(rsq20);
921 rinv30 = gmx_mm_invsqrt_ps(rsq30);
923 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
924 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
925 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
927 /* Load parameters for j particles */
928 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
929 charge+jnrC+0,charge+jnrD+0);
930 vdwjidx0A = 2*vdwtype[jnrA+0];
931 vdwjidx0B = 2*vdwtype[jnrB+0];
932 vdwjidx0C = 2*vdwtype[jnrC+0];
933 vdwjidx0D = 2*vdwtype[jnrD+0];
935 fjx0 = _mm_setzero_ps();
936 fjy0 = _mm_setzero_ps();
937 fjz0 = _mm_setzero_ps();
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 r00 = _mm_mul_ps(rsq00,rinv00);
945 /* Compute parameters for interactions between i and j atoms */
946 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
947 vdwparam+vdwioffset0+vdwjidx0B,
948 vdwparam+vdwioffset0+vdwjidx0C,
949 vdwparam+vdwioffset0+vdwjidx0D,
952 /* Calculate table index by multiplying r with table scale and truncate to integer */
953 rt = _mm_mul_ps(r00,vftabscale);
954 vfitab = _mm_cvttps_epi32(rt);
956 vfeps = _mm_frcz_ps(rt);
958 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
960 twovfeps = _mm_add_ps(vfeps,vfeps);
961 vfitab = _mm_slli_epi32(vfitab,3);
963 /* CUBIC SPLINE TABLE DISPERSION */
964 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
965 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
966 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
967 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
968 _MM_TRANSPOSE4_PS(Y,F,G,H);
969 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
970 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
971 fvdw6 = _mm_mul_ps(c6_00,FF);
973 /* CUBIC SPLINE TABLE REPULSION */
974 vfitab = _mm_add_epi32(vfitab,ifour);
975 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
976 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
977 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
978 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
979 _MM_TRANSPOSE4_PS(Y,F,G,H);
980 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
981 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
982 fvdw12 = _mm_mul_ps(c12_00,FF);
983 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
987 /* Update vectorial force */
988 fix0 = _mm_macc_ps(dx00,fscal,fix0);
989 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
990 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
992 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
993 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
994 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 r10 = _mm_mul_ps(rsq10,rinv10);
1002 /* Compute parameters for interactions between i and j atoms */
1003 qq10 = _mm_mul_ps(iq1,jq0);
1005 /* EWALD ELECTROSTATICS */
1007 /* Analytical PME correction */
1008 zeta2 = _mm_mul_ps(beta2,rsq10);
1009 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1010 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1011 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1012 felec = _mm_mul_ps(qq10,felec);
1016 /* Update vectorial force */
1017 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1018 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1019 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1021 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1022 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1023 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 r20 = _mm_mul_ps(rsq20,rinv20);
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq20 = _mm_mul_ps(iq2,jq0);
1034 /* EWALD ELECTROSTATICS */
1036 /* Analytical PME correction */
1037 zeta2 = _mm_mul_ps(beta2,rsq20);
1038 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1039 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1040 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1041 felec = _mm_mul_ps(qq20,felec);
1045 /* Update vectorial force */
1046 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1047 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1048 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1050 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1051 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1052 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 r30 = _mm_mul_ps(rsq30,rinv30);
1060 /* Compute parameters for interactions between i and j atoms */
1061 qq30 = _mm_mul_ps(iq3,jq0);
1063 /* EWALD ELECTROSTATICS */
1065 /* Analytical PME correction */
1066 zeta2 = _mm_mul_ps(beta2,rsq30);
1067 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1068 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1069 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1070 felec = _mm_mul_ps(qq30,felec);
1074 /* Update vectorial force */
1075 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1076 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1077 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1079 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1080 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1081 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1083 fjptrA = f+j_coord_offsetA;
1084 fjptrB = f+j_coord_offsetB;
1085 fjptrC = f+j_coord_offsetC;
1086 fjptrD = f+j_coord_offsetD;
1088 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1090 /* Inner loop uses 135 flops */
1093 if(jidx<j_index_end)
1096 /* Get j neighbor index, and coordinate index */
1097 jnrlistA = jjnr[jidx];
1098 jnrlistB = jjnr[jidx+1];
1099 jnrlistC = jjnr[jidx+2];
1100 jnrlistD = jjnr[jidx+3];
1101 /* Sign of each element will be negative for non-real atoms.
1102 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1103 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1105 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1106 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1107 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1108 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1109 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1110 j_coord_offsetA = DIM*jnrA;
1111 j_coord_offsetB = DIM*jnrB;
1112 j_coord_offsetC = DIM*jnrC;
1113 j_coord_offsetD = DIM*jnrD;
1115 /* load j atom coordinates */
1116 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1117 x+j_coord_offsetC,x+j_coord_offsetD,
1120 /* Calculate displacement vector */
1121 dx00 = _mm_sub_ps(ix0,jx0);
1122 dy00 = _mm_sub_ps(iy0,jy0);
1123 dz00 = _mm_sub_ps(iz0,jz0);
1124 dx10 = _mm_sub_ps(ix1,jx0);
1125 dy10 = _mm_sub_ps(iy1,jy0);
1126 dz10 = _mm_sub_ps(iz1,jz0);
1127 dx20 = _mm_sub_ps(ix2,jx0);
1128 dy20 = _mm_sub_ps(iy2,jy0);
1129 dz20 = _mm_sub_ps(iz2,jz0);
1130 dx30 = _mm_sub_ps(ix3,jx0);
1131 dy30 = _mm_sub_ps(iy3,jy0);
1132 dz30 = _mm_sub_ps(iz3,jz0);
1134 /* Calculate squared distance and things based on it */
1135 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1136 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1137 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1138 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1140 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1141 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1142 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1143 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1145 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1146 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1147 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1149 /* Load parameters for j particles */
1150 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1151 charge+jnrC+0,charge+jnrD+0);
1152 vdwjidx0A = 2*vdwtype[jnrA+0];
1153 vdwjidx0B = 2*vdwtype[jnrB+0];
1154 vdwjidx0C = 2*vdwtype[jnrC+0];
1155 vdwjidx0D = 2*vdwtype[jnrD+0];
1157 fjx0 = _mm_setzero_ps();
1158 fjy0 = _mm_setzero_ps();
1159 fjz0 = _mm_setzero_ps();
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 r00 = _mm_mul_ps(rsq00,rinv00);
1166 r00 = _mm_andnot_ps(dummy_mask,r00);
1168 /* Compute parameters for interactions between i and j atoms */
1169 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1170 vdwparam+vdwioffset0+vdwjidx0B,
1171 vdwparam+vdwioffset0+vdwjidx0C,
1172 vdwparam+vdwioffset0+vdwjidx0D,
1175 /* Calculate table index by multiplying r with table scale and truncate to integer */
1176 rt = _mm_mul_ps(r00,vftabscale);
1177 vfitab = _mm_cvttps_epi32(rt);
1179 vfeps = _mm_frcz_ps(rt);
1181 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1183 twovfeps = _mm_add_ps(vfeps,vfeps);
1184 vfitab = _mm_slli_epi32(vfitab,3);
1186 /* CUBIC SPLINE TABLE DISPERSION */
1187 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1188 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1189 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1190 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1191 _MM_TRANSPOSE4_PS(Y,F,G,H);
1192 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1193 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1194 fvdw6 = _mm_mul_ps(c6_00,FF);
1196 /* CUBIC SPLINE TABLE REPULSION */
1197 vfitab = _mm_add_epi32(vfitab,ifour);
1198 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1199 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1200 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1201 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1202 _MM_TRANSPOSE4_PS(Y,F,G,H);
1203 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1204 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1205 fvdw12 = _mm_mul_ps(c12_00,FF);
1206 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1210 fscal = _mm_andnot_ps(dummy_mask,fscal);
1212 /* Update vectorial force */
1213 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1214 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1215 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1217 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1218 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1219 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 r10 = _mm_mul_ps(rsq10,rinv10);
1226 r10 = _mm_andnot_ps(dummy_mask,r10);
1228 /* Compute parameters for interactions between i and j atoms */
1229 qq10 = _mm_mul_ps(iq1,jq0);
1231 /* EWALD ELECTROSTATICS */
1233 /* Analytical PME correction */
1234 zeta2 = _mm_mul_ps(beta2,rsq10);
1235 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1236 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1237 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1238 felec = _mm_mul_ps(qq10,felec);
1242 fscal = _mm_andnot_ps(dummy_mask,fscal);
1244 /* Update vectorial force */
1245 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1246 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1247 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1249 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1250 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1251 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1253 /**************************
1254 * CALCULATE INTERACTIONS *
1255 **************************/
1257 r20 = _mm_mul_ps(rsq20,rinv20);
1258 r20 = _mm_andnot_ps(dummy_mask,r20);
1260 /* Compute parameters for interactions between i and j atoms */
1261 qq20 = _mm_mul_ps(iq2,jq0);
1263 /* EWALD ELECTROSTATICS */
1265 /* Analytical PME correction */
1266 zeta2 = _mm_mul_ps(beta2,rsq20);
1267 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1268 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1269 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1270 felec = _mm_mul_ps(qq20,felec);
1274 fscal = _mm_andnot_ps(dummy_mask,fscal);
1276 /* Update vectorial force */
1277 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1278 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1279 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1281 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1282 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1283 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 r30 = _mm_mul_ps(rsq30,rinv30);
1290 r30 = _mm_andnot_ps(dummy_mask,r30);
1292 /* Compute parameters for interactions between i and j atoms */
1293 qq30 = _mm_mul_ps(iq3,jq0);
1295 /* EWALD ELECTROSTATICS */
1297 /* Analytical PME correction */
1298 zeta2 = _mm_mul_ps(beta2,rsq30);
1299 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1300 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1301 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1302 felec = _mm_mul_ps(qq30,felec);
1306 fscal = _mm_andnot_ps(dummy_mask,fscal);
1308 /* Update vectorial force */
1309 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1310 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1311 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1313 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1314 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1315 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1317 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1318 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1319 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1320 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1322 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1324 /* Inner loop uses 139 flops */
1327 /* End of innermost loop */
1329 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1330 f+i_coord_offset,fshift+i_shift_offset);
1332 /* Increment number of inner iterations */
1333 inneriter += j_index_end - j_index_start;
1335 /* Outer loop uses 24 flops */
1338 /* Increment number of outer iterations */
1341 /* Update outer/inner flops */
1343 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*139);