2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_ps(rcutoff_scalar);
132 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
134 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
135 rvdw = _mm_set1_ps(fr->rvdw);
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
169 fix0 = _mm_setzero_ps();
170 fiy0 = _mm_setzero_ps();
171 fiz0 = _mm_setzero_ps();
173 /* Load parameters for i particles */
174 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
175 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
177 /* Reset potential sums */
178 velecsum = _mm_setzero_ps();
179 vvdwsum = _mm_setzero_ps();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
185 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
192 j_coord_offsetC = DIM*jnrC;
193 j_coord_offsetD = DIM*jnrD;
195 /* load j atom coordinates */
196 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
197 x+j_coord_offsetC,x+j_coord_offsetD,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_ps(ix0,jx0);
202 dy00 = _mm_sub_ps(iy0,jy0);
203 dz00 = _mm_sub_ps(iz0,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
208 rinv00 = gmx_mm_invsqrt_ps(rsq00);
210 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
214 charge+jnrC+0,charge+jnrD+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
217 vdwjidx0C = 2*vdwtype[jnrC+0];
218 vdwjidx0D = 2*vdwtype[jnrD+0];
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 if (gmx_mm_any_lt(rsq00,rcutoff2))
227 r00 = _mm_mul_ps(rsq00,rinv00);
229 /* Compute parameters for interactions between i and j atoms */
230 qq00 = _mm_mul_ps(iq0,jq0);
231 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
232 vdwparam+vdwioffset0+vdwjidx0B,
233 vdwparam+vdwioffset0+vdwjidx0C,
234 vdwparam+vdwioffset0+vdwjidx0D,
237 /* EWALD ELECTROSTATICS */
239 /* Analytical PME correction */
240 zeta2 = _mm_mul_ps(beta2,rsq00);
241 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
242 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
243 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
244 felec = _mm_mul_ps(qq00,felec);
245 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
246 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
247 velec = _mm_mul_ps(qq00,velec);
249 /* LENNARD-JONES DISPERSION/REPULSION */
251 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
252 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
253 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
254 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
255 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
256 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
258 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velec = _mm_and_ps(velec,cutoff_mask);
262 velecsum = _mm_add_ps(velecsum,velec);
263 vvdw = _mm_and_ps(vvdw,cutoff_mask);
264 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
266 fscal = _mm_add_ps(felec,fvdw);
268 fscal = _mm_and_ps(fscal,cutoff_mask);
270 /* Update vectorial force */
271 fix0 = _mm_macc_ps(dx00,fscal,fix0);
272 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
273 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
275 fjptrA = f+j_coord_offsetA;
276 fjptrB = f+j_coord_offsetB;
277 fjptrC = f+j_coord_offsetC;
278 fjptrD = f+j_coord_offsetD;
279 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
280 _mm_mul_ps(dx00,fscal),
281 _mm_mul_ps(dy00,fscal),
282 _mm_mul_ps(dz00,fscal));
286 /* Inner loop uses 51 flops */
292 /* Get j neighbor index, and coordinate index */
293 jnrlistA = jjnr[jidx];
294 jnrlistB = jjnr[jidx+1];
295 jnrlistC = jjnr[jidx+2];
296 jnrlistD = jjnr[jidx+3];
297 /* Sign of each element will be negative for non-real atoms.
298 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
299 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
301 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
302 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
303 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
304 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
305 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
306 j_coord_offsetA = DIM*jnrA;
307 j_coord_offsetB = DIM*jnrB;
308 j_coord_offsetC = DIM*jnrC;
309 j_coord_offsetD = DIM*jnrD;
311 /* load j atom coordinates */
312 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
313 x+j_coord_offsetC,x+j_coord_offsetD,
316 /* Calculate displacement vector */
317 dx00 = _mm_sub_ps(ix0,jx0);
318 dy00 = _mm_sub_ps(iy0,jy0);
319 dz00 = _mm_sub_ps(iz0,jz0);
321 /* Calculate squared distance and things based on it */
322 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
324 rinv00 = gmx_mm_invsqrt_ps(rsq00);
326 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
328 /* Load parameters for j particles */
329 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
330 charge+jnrC+0,charge+jnrD+0);
331 vdwjidx0A = 2*vdwtype[jnrA+0];
332 vdwjidx0B = 2*vdwtype[jnrB+0];
333 vdwjidx0C = 2*vdwtype[jnrC+0];
334 vdwjidx0D = 2*vdwtype[jnrD+0];
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 if (gmx_mm_any_lt(rsq00,rcutoff2))
343 r00 = _mm_mul_ps(rsq00,rinv00);
344 r00 = _mm_andnot_ps(dummy_mask,r00);
346 /* Compute parameters for interactions between i and j atoms */
347 qq00 = _mm_mul_ps(iq0,jq0);
348 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
349 vdwparam+vdwioffset0+vdwjidx0B,
350 vdwparam+vdwioffset0+vdwjidx0C,
351 vdwparam+vdwioffset0+vdwjidx0D,
354 /* EWALD ELECTROSTATICS */
356 /* Analytical PME correction */
357 zeta2 = _mm_mul_ps(beta2,rsq00);
358 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
359 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
360 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
361 felec = _mm_mul_ps(qq00,felec);
362 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
363 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
364 velec = _mm_mul_ps(qq00,velec);
366 /* LENNARD-JONES DISPERSION/REPULSION */
368 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
369 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
370 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
371 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
372 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
373 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
375 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _mm_and_ps(velec,cutoff_mask);
379 velec = _mm_andnot_ps(dummy_mask,velec);
380 velecsum = _mm_add_ps(velecsum,velec);
381 vvdw = _mm_and_ps(vvdw,cutoff_mask);
382 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
383 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
385 fscal = _mm_add_ps(felec,fvdw);
387 fscal = _mm_and_ps(fscal,cutoff_mask);
389 fscal = _mm_andnot_ps(dummy_mask,fscal);
391 /* Update vectorial force */
392 fix0 = _mm_macc_ps(dx00,fscal,fix0);
393 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
394 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
396 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
397 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
398 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
399 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
400 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
401 _mm_mul_ps(dx00,fscal),
402 _mm_mul_ps(dy00,fscal),
403 _mm_mul_ps(dz00,fscal));
407 /* Inner loop uses 52 flops */
410 /* End of innermost loop */
412 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
413 f+i_coord_offset,fshift+i_shift_offset);
416 /* Update potential energies */
417 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
418 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
420 /* Increment number of inner iterations */
421 inneriter += j_index_end - j_index_start;
423 /* Outer loop uses 9 flops */
426 /* Increment number of outer iterations */
429 /* Update outer/inner flops */
431 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*52);
434 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_128_fma_single
435 * Electrostatics interaction: Ewald
436 * VdW interaction: LennardJones
437 * Geometry: Particle-Particle
438 * Calculate force/pot: Force
441 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_128_fma_single
442 (t_nblist * gmx_restrict nlist,
443 rvec * gmx_restrict xx,
444 rvec * gmx_restrict ff,
445 t_forcerec * gmx_restrict fr,
446 t_mdatoms * gmx_restrict mdatoms,
447 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
448 t_nrnb * gmx_restrict nrnb)
450 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
451 * just 0 for non-waters.
452 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
453 * jnr indices corresponding to data put in the four positions in the SIMD register.
455 int i_shift_offset,i_coord_offset,outeriter,inneriter;
456 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
457 int jnrA,jnrB,jnrC,jnrD;
458 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
459 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
460 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
462 real *shiftvec,*fshift,*x,*f;
463 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
465 __m128 fscal,rcutoff,rcutoff2,jidxall;
467 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
468 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
469 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
470 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
471 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
474 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
477 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
478 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
480 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
481 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
483 __m128 dummy_mask,cutoff_mask;
484 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
485 __m128 one = _mm_set1_ps(1.0);
486 __m128 two = _mm_set1_ps(2.0);
492 jindex = nlist->jindex;
494 shiftidx = nlist->shift;
496 shiftvec = fr->shift_vec[0];
497 fshift = fr->fshift[0];
498 facel = _mm_set1_ps(fr->epsfac);
499 charge = mdatoms->chargeA;
500 nvdwtype = fr->ntype;
502 vdwtype = mdatoms->typeA;
504 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
505 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
506 beta2 = _mm_mul_ps(beta,beta);
507 beta3 = _mm_mul_ps(beta,beta2);
508 ewtab = fr->ic->tabq_coul_F;
509 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
510 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
512 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
513 rcutoff_scalar = fr->rcoulomb;
514 rcutoff = _mm_set1_ps(rcutoff_scalar);
515 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
517 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
518 rvdw = _mm_set1_ps(fr->rvdw);
520 /* Avoid stupid compiler warnings */
521 jnrA = jnrB = jnrC = jnrD = 0;
530 for(iidx=0;iidx<4*DIM;iidx++)
535 /* Start outer loop over neighborlists */
536 for(iidx=0; iidx<nri; iidx++)
538 /* Load shift vector for this list */
539 i_shift_offset = DIM*shiftidx[iidx];
541 /* Load limits for loop over neighbors */
542 j_index_start = jindex[iidx];
543 j_index_end = jindex[iidx+1];
545 /* Get outer coordinate index */
547 i_coord_offset = DIM*inr;
549 /* Load i particle coords and add shift vector */
550 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
552 fix0 = _mm_setzero_ps();
553 fiy0 = _mm_setzero_ps();
554 fiz0 = _mm_setzero_ps();
556 /* Load parameters for i particles */
557 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
558 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
560 /* Start inner kernel loop */
561 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
564 /* Get j neighbor index, and coordinate index */
569 j_coord_offsetA = DIM*jnrA;
570 j_coord_offsetB = DIM*jnrB;
571 j_coord_offsetC = DIM*jnrC;
572 j_coord_offsetD = DIM*jnrD;
574 /* load j atom coordinates */
575 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
576 x+j_coord_offsetC,x+j_coord_offsetD,
579 /* Calculate displacement vector */
580 dx00 = _mm_sub_ps(ix0,jx0);
581 dy00 = _mm_sub_ps(iy0,jy0);
582 dz00 = _mm_sub_ps(iz0,jz0);
584 /* Calculate squared distance and things based on it */
585 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
587 rinv00 = gmx_mm_invsqrt_ps(rsq00);
589 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
591 /* Load parameters for j particles */
592 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
593 charge+jnrC+0,charge+jnrD+0);
594 vdwjidx0A = 2*vdwtype[jnrA+0];
595 vdwjidx0B = 2*vdwtype[jnrB+0];
596 vdwjidx0C = 2*vdwtype[jnrC+0];
597 vdwjidx0D = 2*vdwtype[jnrD+0];
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 if (gmx_mm_any_lt(rsq00,rcutoff2))
606 r00 = _mm_mul_ps(rsq00,rinv00);
608 /* Compute parameters for interactions between i and j atoms */
609 qq00 = _mm_mul_ps(iq0,jq0);
610 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
611 vdwparam+vdwioffset0+vdwjidx0B,
612 vdwparam+vdwioffset0+vdwjidx0C,
613 vdwparam+vdwioffset0+vdwjidx0D,
616 /* EWALD ELECTROSTATICS */
618 /* Analytical PME correction */
619 zeta2 = _mm_mul_ps(beta2,rsq00);
620 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
621 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
622 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
623 felec = _mm_mul_ps(qq00,felec);
625 /* LENNARD-JONES DISPERSION/REPULSION */
627 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
628 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
630 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
632 fscal = _mm_add_ps(felec,fvdw);
634 fscal = _mm_and_ps(fscal,cutoff_mask);
636 /* Update vectorial force */
637 fix0 = _mm_macc_ps(dx00,fscal,fix0);
638 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
639 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
641 fjptrA = f+j_coord_offsetA;
642 fjptrB = f+j_coord_offsetB;
643 fjptrC = f+j_coord_offsetC;
644 fjptrD = f+j_coord_offsetD;
645 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
646 _mm_mul_ps(dx00,fscal),
647 _mm_mul_ps(dy00,fscal),
648 _mm_mul_ps(dz00,fscal));
652 /* Inner loop uses 38 flops */
658 /* Get j neighbor index, and coordinate index */
659 jnrlistA = jjnr[jidx];
660 jnrlistB = jjnr[jidx+1];
661 jnrlistC = jjnr[jidx+2];
662 jnrlistD = jjnr[jidx+3];
663 /* Sign of each element will be negative for non-real atoms.
664 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
665 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
667 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
668 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
669 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
670 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
671 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
672 j_coord_offsetA = DIM*jnrA;
673 j_coord_offsetB = DIM*jnrB;
674 j_coord_offsetC = DIM*jnrC;
675 j_coord_offsetD = DIM*jnrD;
677 /* load j atom coordinates */
678 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
679 x+j_coord_offsetC,x+j_coord_offsetD,
682 /* Calculate displacement vector */
683 dx00 = _mm_sub_ps(ix0,jx0);
684 dy00 = _mm_sub_ps(iy0,jy0);
685 dz00 = _mm_sub_ps(iz0,jz0);
687 /* Calculate squared distance and things based on it */
688 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
690 rinv00 = gmx_mm_invsqrt_ps(rsq00);
692 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
694 /* Load parameters for j particles */
695 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
696 charge+jnrC+0,charge+jnrD+0);
697 vdwjidx0A = 2*vdwtype[jnrA+0];
698 vdwjidx0B = 2*vdwtype[jnrB+0];
699 vdwjidx0C = 2*vdwtype[jnrC+0];
700 vdwjidx0D = 2*vdwtype[jnrD+0];
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 if (gmx_mm_any_lt(rsq00,rcutoff2))
709 r00 = _mm_mul_ps(rsq00,rinv00);
710 r00 = _mm_andnot_ps(dummy_mask,r00);
712 /* Compute parameters for interactions between i and j atoms */
713 qq00 = _mm_mul_ps(iq0,jq0);
714 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
715 vdwparam+vdwioffset0+vdwjidx0B,
716 vdwparam+vdwioffset0+vdwjidx0C,
717 vdwparam+vdwioffset0+vdwjidx0D,
720 /* EWALD ELECTROSTATICS */
722 /* Analytical PME correction */
723 zeta2 = _mm_mul_ps(beta2,rsq00);
724 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
725 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
726 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
727 felec = _mm_mul_ps(qq00,felec);
729 /* LENNARD-JONES DISPERSION/REPULSION */
731 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
732 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
734 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
736 fscal = _mm_add_ps(felec,fvdw);
738 fscal = _mm_and_ps(fscal,cutoff_mask);
740 fscal = _mm_andnot_ps(dummy_mask,fscal);
742 /* Update vectorial force */
743 fix0 = _mm_macc_ps(dx00,fscal,fix0);
744 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
745 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
747 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
748 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
749 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
750 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
751 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
752 _mm_mul_ps(dx00,fscal),
753 _mm_mul_ps(dy00,fscal),
754 _mm_mul_ps(dz00,fscal));
758 /* Inner loop uses 39 flops */
761 /* End of innermost loop */
763 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
764 f+i_coord_offset,fshift+i_shift_offset);
766 /* Increment number of inner iterations */
767 inneriter += j_index_end - j_index_start;
769 /* Outer loop uses 7 flops */
772 /* Increment number of outer iterations */
775 /* Update outer/inner flops */
777 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*39);