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_VdwLJ_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomP1P1_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;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
97 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
122 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
123 beta2 = _mm_mul_ps(beta,beta);
124 beta3 = _mm_mul_ps(beta,beta2);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm_setzero_ps();
162 fiy0 = _mm_setzero_ps();
163 fiz0 = _mm_setzero_ps();
165 /* Load parameters for i particles */
166 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
167 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
169 /* Reset potential sums */
170 velecsum = _mm_setzero_ps();
171 vvdwsum = _mm_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
184 j_coord_offsetC = DIM*jnrC;
185 j_coord_offsetD = DIM*jnrD;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_ps(ix0,jx0);
194 dy00 = _mm_sub_ps(iy0,jy0);
195 dz00 = _mm_sub_ps(iz0,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
200 rinv00 = gmx_mm_invsqrt_ps(rsq00);
202 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
206 charge+jnrC+0,charge+jnrD+0);
207 vdwjidx0A = 2*vdwtype[jnrA+0];
208 vdwjidx0B = 2*vdwtype[jnrB+0];
209 vdwjidx0C = 2*vdwtype[jnrC+0];
210 vdwjidx0D = 2*vdwtype[jnrD+0];
212 /**************************
213 * CALCULATE INTERACTIONS *
214 **************************/
216 r00 = _mm_mul_ps(rsq00,rinv00);
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_ps(iq0,jq0);
220 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,
222 vdwparam+vdwioffset0+vdwjidx0C,
223 vdwparam+vdwioffset0+vdwjidx0D,
226 /* EWALD ELECTROSTATICS */
228 /* Analytical PME correction */
229 zeta2 = _mm_mul_ps(beta2,rsq00);
230 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
231 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
232 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
233 felec = _mm_mul_ps(qq00,felec);
234 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
235 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
236 velec = _mm_mul_ps(qq00,velec);
238 /* LENNARD-JONES DISPERSION/REPULSION */
240 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
241 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
242 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
243 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
244 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velecsum = _mm_add_ps(velecsum,velec);
248 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
250 fscal = _mm_add_ps(felec,fvdw);
252 /* Update vectorial force */
253 fix0 = _mm_macc_ps(dx00,fscal,fix0);
254 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
255 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
257 fjptrA = f+j_coord_offsetA;
258 fjptrB = f+j_coord_offsetB;
259 fjptrC = f+j_coord_offsetC;
260 fjptrD = f+j_coord_offsetD;
261 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
262 _mm_mul_ps(dx00,fscal),
263 _mm_mul_ps(dy00,fscal),
264 _mm_mul_ps(dz00,fscal));
266 /* Inner loop uses 41 flops */
272 /* Get j neighbor index, and coordinate index */
273 jnrlistA = jjnr[jidx];
274 jnrlistB = jjnr[jidx+1];
275 jnrlistC = jjnr[jidx+2];
276 jnrlistD = jjnr[jidx+3];
277 /* Sign of each element will be negative for non-real atoms.
278 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
279 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
281 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
282 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
283 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
284 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
285 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
286 j_coord_offsetA = DIM*jnrA;
287 j_coord_offsetB = DIM*jnrB;
288 j_coord_offsetC = DIM*jnrC;
289 j_coord_offsetD = DIM*jnrD;
291 /* load j atom coordinates */
292 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
293 x+j_coord_offsetC,x+j_coord_offsetD,
296 /* Calculate displacement vector */
297 dx00 = _mm_sub_ps(ix0,jx0);
298 dy00 = _mm_sub_ps(iy0,jy0);
299 dz00 = _mm_sub_ps(iz0,jz0);
301 /* Calculate squared distance and things based on it */
302 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
304 rinv00 = gmx_mm_invsqrt_ps(rsq00);
306 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
308 /* Load parameters for j particles */
309 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
310 charge+jnrC+0,charge+jnrD+0);
311 vdwjidx0A = 2*vdwtype[jnrA+0];
312 vdwjidx0B = 2*vdwtype[jnrB+0];
313 vdwjidx0C = 2*vdwtype[jnrC+0];
314 vdwjidx0D = 2*vdwtype[jnrD+0];
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r00 = _mm_mul_ps(rsq00,rinv00);
321 r00 = _mm_andnot_ps(dummy_mask,r00);
323 /* Compute parameters for interactions between i and j atoms */
324 qq00 = _mm_mul_ps(iq0,jq0);
325 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
326 vdwparam+vdwioffset0+vdwjidx0B,
327 vdwparam+vdwioffset0+vdwjidx0C,
328 vdwparam+vdwioffset0+vdwjidx0D,
331 /* EWALD ELECTROSTATICS */
333 /* Analytical PME correction */
334 zeta2 = _mm_mul_ps(beta2,rsq00);
335 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
336 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
337 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
338 felec = _mm_mul_ps(qq00,felec);
339 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
340 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
341 velec = _mm_mul_ps(qq00,velec);
343 /* LENNARD-JONES DISPERSION/REPULSION */
345 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
346 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
347 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
348 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
349 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm_andnot_ps(dummy_mask,velec);
353 velecsum = _mm_add_ps(velecsum,velec);
354 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
355 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
357 fscal = _mm_add_ps(felec,fvdw);
359 fscal = _mm_andnot_ps(dummy_mask,fscal);
361 /* Update vectorial force */
362 fix0 = _mm_macc_ps(dx00,fscal,fix0);
363 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
364 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
366 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
367 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
368 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
369 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
370 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
371 _mm_mul_ps(dx00,fscal),
372 _mm_mul_ps(dy00,fscal),
373 _mm_mul_ps(dz00,fscal));
375 /* Inner loop uses 42 flops */
378 /* End of innermost loop */
380 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
381 f+i_coord_offset,fshift+i_shift_offset);
384 /* Update potential energies */
385 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
386 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
388 /* Increment number of inner iterations */
389 inneriter += j_index_end - j_index_start;
391 /* Outer loop uses 9 flops */
394 /* Increment number of outer iterations */
397 /* Update outer/inner flops */
399 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*42);
402 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_single
403 * Electrostatics interaction: Ewald
404 * VdW interaction: LennardJones
405 * Geometry: Particle-Particle
406 * Calculate force/pot: Force
409 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_single
410 (t_nblist * gmx_restrict nlist,
411 rvec * gmx_restrict xx,
412 rvec * gmx_restrict ff,
413 t_forcerec * gmx_restrict fr,
414 t_mdatoms * gmx_restrict mdatoms,
415 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
416 t_nrnb * gmx_restrict nrnb)
418 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
419 * just 0 for non-waters.
420 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
421 * jnr indices corresponding to data put in the four positions in the SIMD register.
423 int i_shift_offset,i_coord_offset,outeriter,inneriter;
424 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
425 int jnrA,jnrB,jnrC,jnrD;
426 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
427 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
428 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
430 real *shiftvec,*fshift,*x,*f;
431 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
433 __m128 fscal,rcutoff,rcutoff2,jidxall;
435 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
436 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
437 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
438 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
439 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
442 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
445 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
446 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
448 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
449 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
451 __m128 dummy_mask,cutoff_mask;
452 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
453 __m128 one = _mm_set1_ps(1.0);
454 __m128 two = _mm_set1_ps(2.0);
460 jindex = nlist->jindex;
462 shiftidx = nlist->shift;
464 shiftvec = fr->shift_vec[0];
465 fshift = fr->fshift[0];
466 facel = _mm_set1_ps(fr->epsfac);
467 charge = mdatoms->chargeA;
468 nvdwtype = fr->ntype;
470 vdwtype = mdatoms->typeA;
472 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
473 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
474 beta2 = _mm_mul_ps(beta,beta);
475 beta3 = _mm_mul_ps(beta,beta2);
476 ewtab = fr->ic->tabq_coul_F;
477 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
478 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
480 /* Avoid stupid compiler warnings */
481 jnrA = jnrB = jnrC = jnrD = 0;
490 for(iidx=0;iidx<4*DIM;iidx++)
495 /* Start outer loop over neighborlists */
496 for(iidx=0; iidx<nri; iidx++)
498 /* Load shift vector for this list */
499 i_shift_offset = DIM*shiftidx[iidx];
501 /* Load limits for loop over neighbors */
502 j_index_start = jindex[iidx];
503 j_index_end = jindex[iidx+1];
505 /* Get outer coordinate index */
507 i_coord_offset = DIM*inr;
509 /* Load i particle coords and add shift vector */
510 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
512 fix0 = _mm_setzero_ps();
513 fiy0 = _mm_setzero_ps();
514 fiz0 = _mm_setzero_ps();
516 /* Load parameters for i particles */
517 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
518 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
520 /* Start inner kernel loop */
521 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
524 /* Get j neighbor index, and coordinate index */
529 j_coord_offsetA = DIM*jnrA;
530 j_coord_offsetB = DIM*jnrB;
531 j_coord_offsetC = DIM*jnrC;
532 j_coord_offsetD = DIM*jnrD;
534 /* load j atom coordinates */
535 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
536 x+j_coord_offsetC,x+j_coord_offsetD,
539 /* Calculate displacement vector */
540 dx00 = _mm_sub_ps(ix0,jx0);
541 dy00 = _mm_sub_ps(iy0,jy0);
542 dz00 = _mm_sub_ps(iz0,jz0);
544 /* Calculate squared distance and things based on it */
545 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
547 rinv00 = gmx_mm_invsqrt_ps(rsq00);
549 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
551 /* Load parameters for j particles */
552 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
553 charge+jnrC+0,charge+jnrD+0);
554 vdwjidx0A = 2*vdwtype[jnrA+0];
555 vdwjidx0B = 2*vdwtype[jnrB+0];
556 vdwjidx0C = 2*vdwtype[jnrC+0];
557 vdwjidx0D = 2*vdwtype[jnrD+0];
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 r00 = _mm_mul_ps(rsq00,rinv00);
565 /* Compute parameters for interactions between i and j atoms */
566 qq00 = _mm_mul_ps(iq0,jq0);
567 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
568 vdwparam+vdwioffset0+vdwjidx0B,
569 vdwparam+vdwioffset0+vdwjidx0C,
570 vdwparam+vdwioffset0+vdwjidx0D,
573 /* EWALD ELECTROSTATICS */
575 /* Analytical PME correction */
576 zeta2 = _mm_mul_ps(beta2,rsq00);
577 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
578 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
579 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
580 felec = _mm_mul_ps(qq00,felec);
582 /* LENNARD-JONES DISPERSION/REPULSION */
584 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
585 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
587 fscal = _mm_add_ps(felec,fvdw);
589 /* Update vectorial force */
590 fix0 = _mm_macc_ps(dx00,fscal,fix0);
591 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
592 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
594 fjptrA = f+j_coord_offsetA;
595 fjptrB = f+j_coord_offsetB;
596 fjptrC = f+j_coord_offsetC;
597 fjptrD = f+j_coord_offsetD;
598 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
599 _mm_mul_ps(dx00,fscal),
600 _mm_mul_ps(dy00,fscal),
601 _mm_mul_ps(dz00,fscal));
603 /* Inner loop uses 35 flops */
609 /* Get j neighbor index, and coordinate index */
610 jnrlistA = jjnr[jidx];
611 jnrlistB = jjnr[jidx+1];
612 jnrlistC = jjnr[jidx+2];
613 jnrlistD = jjnr[jidx+3];
614 /* Sign of each element will be negative for non-real atoms.
615 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
616 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
618 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
619 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
620 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
621 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
622 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
623 j_coord_offsetA = DIM*jnrA;
624 j_coord_offsetB = DIM*jnrB;
625 j_coord_offsetC = DIM*jnrC;
626 j_coord_offsetD = DIM*jnrD;
628 /* load j atom coordinates */
629 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
630 x+j_coord_offsetC,x+j_coord_offsetD,
633 /* Calculate displacement vector */
634 dx00 = _mm_sub_ps(ix0,jx0);
635 dy00 = _mm_sub_ps(iy0,jy0);
636 dz00 = _mm_sub_ps(iz0,jz0);
638 /* Calculate squared distance and things based on it */
639 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
641 rinv00 = gmx_mm_invsqrt_ps(rsq00);
643 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
645 /* Load parameters for j particles */
646 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
647 charge+jnrC+0,charge+jnrD+0);
648 vdwjidx0A = 2*vdwtype[jnrA+0];
649 vdwjidx0B = 2*vdwtype[jnrB+0];
650 vdwjidx0C = 2*vdwtype[jnrC+0];
651 vdwjidx0D = 2*vdwtype[jnrD+0];
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 r00 = _mm_mul_ps(rsq00,rinv00);
658 r00 = _mm_andnot_ps(dummy_mask,r00);
660 /* Compute parameters for interactions between i and j atoms */
661 qq00 = _mm_mul_ps(iq0,jq0);
662 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
663 vdwparam+vdwioffset0+vdwjidx0B,
664 vdwparam+vdwioffset0+vdwjidx0C,
665 vdwparam+vdwioffset0+vdwjidx0D,
668 /* EWALD ELECTROSTATICS */
670 /* Analytical PME correction */
671 zeta2 = _mm_mul_ps(beta2,rsq00);
672 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
673 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
674 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
675 felec = _mm_mul_ps(qq00,felec);
677 /* LENNARD-JONES DISPERSION/REPULSION */
679 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
680 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
682 fscal = _mm_add_ps(felec,fvdw);
684 fscal = _mm_andnot_ps(dummy_mask,fscal);
686 /* Update vectorial force */
687 fix0 = _mm_macc_ps(dx00,fscal,fix0);
688 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
689 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
691 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
692 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
693 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
694 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
695 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
696 _mm_mul_ps(dx00,fscal),
697 _mm_mul_ps(dy00,fscal),
698 _mm_mul_ps(dz00,fscal));
700 /* Inner loop uses 36 flops */
703 /* End of innermost loop */
705 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
706 f+i_coord_offset,fshift+i_shift_offset);
708 /* Increment number of inner iterations */
709 inneriter += j_index_end - j_index_start;
711 /* Outer loop uses 7 flops */
714 /* Increment number of outer iterations */
717 /* Update outer/inner flops */
719 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*36);