2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
79 __m128 dummy_mask,cutoff_mask;
80 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
81 __m128 one = _mm_set1_ps(1.0);
82 __m128 two = _mm_set1_ps(2.0);
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = _mm_set1_ps(fr->epsfac);
95 charge = mdatoms->chargeA;
97 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
98 ewtab = fr->ic->tabq_coul_FDV0;
99 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
100 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
102 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
103 rcutoff_scalar = fr->rcoulomb;
104 rcutoff = _mm_set1_ps(rcutoff_scalar);
105 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
107 /* Avoid stupid compiler warnings */
108 jnrA = jnrB = jnrC = jnrD = 0;
117 for(iidx=0;iidx<4*DIM;iidx++)
122 /* Start outer loop over neighborlists */
123 for(iidx=0; iidx<nri; iidx++)
125 /* Load shift vector for this list */
126 i_shift_offset = DIM*shiftidx[iidx];
128 /* Load limits for loop over neighbors */
129 j_index_start = jindex[iidx];
130 j_index_end = jindex[iidx+1];
132 /* Get outer coordinate index */
134 i_coord_offset = DIM*inr;
136 /* Load i particle coords and add shift vector */
137 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
139 fix0 = _mm_setzero_ps();
140 fiy0 = _mm_setzero_ps();
141 fiz0 = _mm_setzero_ps();
143 /* Load parameters for i particles */
144 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
146 /* Reset potential sums */
147 velecsum = _mm_setzero_ps();
149 /* Start inner kernel loop */
150 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
153 /* Get j neighbor index, and coordinate index */
158 j_coord_offsetA = DIM*jnrA;
159 j_coord_offsetB = DIM*jnrB;
160 j_coord_offsetC = DIM*jnrC;
161 j_coord_offsetD = DIM*jnrD;
163 /* load j atom coordinates */
164 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
165 x+j_coord_offsetC,x+j_coord_offsetD,
168 /* Calculate displacement vector */
169 dx00 = _mm_sub_ps(ix0,jx0);
170 dy00 = _mm_sub_ps(iy0,jy0);
171 dz00 = _mm_sub_ps(iz0,jz0);
173 /* Calculate squared distance and things based on it */
174 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
176 rinv00 = gmx_mm_invsqrt_ps(rsq00);
178 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
180 /* Load parameters for j particles */
181 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
182 charge+jnrC+0,charge+jnrD+0);
184 /**************************
185 * CALCULATE INTERACTIONS *
186 **************************/
188 if (gmx_mm_any_lt(rsq00,rcutoff2))
191 r00 = _mm_mul_ps(rsq00,rinv00);
193 /* Compute parameters for interactions between i and j atoms */
194 qq00 = _mm_mul_ps(iq0,jq0);
196 /* EWALD ELECTROSTATICS */
198 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
199 ewrt = _mm_mul_ps(r00,ewtabscale);
200 ewitab = _mm_cvttps_epi32(ewrt);
201 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
202 ewitab = _mm_slli_epi32(ewitab,2);
203 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
204 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
205 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
206 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
207 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
208 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
209 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
210 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
211 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
213 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
215 /* Update potential sum for this i atom from the interaction with this j atom. */
216 velec = _mm_and_ps(velec,cutoff_mask);
217 velecsum = _mm_add_ps(velecsum,velec);
221 fscal = _mm_and_ps(fscal,cutoff_mask);
223 /* Calculate temporary vectorial force */
224 tx = _mm_mul_ps(fscal,dx00);
225 ty = _mm_mul_ps(fscal,dy00);
226 tz = _mm_mul_ps(fscal,dz00);
228 /* Update vectorial force */
229 fix0 = _mm_add_ps(fix0,tx);
230 fiy0 = _mm_add_ps(fiy0,ty);
231 fiz0 = _mm_add_ps(fiz0,tz);
233 fjptrA = f+j_coord_offsetA;
234 fjptrB = f+j_coord_offsetB;
235 fjptrC = f+j_coord_offsetC;
236 fjptrD = f+j_coord_offsetD;
237 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
241 /* Inner loop uses 46 flops */
247 /* Get j neighbor index, and coordinate index */
248 jnrlistA = jjnr[jidx];
249 jnrlistB = jjnr[jidx+1];
250 jnrlistC = jjnr[jidx+2];
251 jnrlistD = jjnr[jidx+3];
252 /* Sign of each element will be negative for non-real atoms.
253 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
254 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
256 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
257 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
258 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
259 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
260 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
261 j_coord_offsetA = DIM*jnrA;
262 j_coord_offsetB = DIM*jnrB;
263 j_coord_offsetC = DIM*jnrC;
264 j_coord_offsetD = DIM*jnrD;
266 /* load j atom coordinates */
267 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
268 x+j_coord_offsetC,x+j_coord_offsetD,
271 /* Calculate displacement vector */
272 dx00 = _mm_sub_ps(ix0,jx0);
273 dy00 = _mm_sub_ps(iy0,jy0);
274 dz00 = _mm_sub_ps(iz0,jz0);
276 /* Calculate squared distance and things based on it */
277 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
279 rinv00 = gmx_mm_invsqrt_ps(rsq00);
281 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
283 /* Load parameters for j particles */
284 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
285 charge+jnrC+0,charge+jnrD+0);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 if (gmx_mm_any_lt(rsq00,rcutoff2))
294 r00 = _mm_mul_ps(rsq00,rinv00);
295 r00 = _mm_andnot_ps(dummy_mask,r00);
297 /* Compute parameters for interactions between i and j atoms */
298 qq00 = _mm_mul_ps(iq0,jq0);
300 /* EWALD ELECTROSTATICS */
302 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
303 ewrt = _mm_mul_ps(r00,ewtabscale);
304 ewitab = _mm_cvttps_epi32(ewrt);
305 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
306 ewitab = _mm_slli_epi32(ewitab,2);
307 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
308 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
309 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
310 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
311 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
312 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
313 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
314 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
315 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
317 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm_and_ps(velec,cutoff_mask);
321 velec = _mm_andnot_ps(dummy_mask,velec);
322 velecsum = _mm_add_ps(velecsum,velec);
326 fscal = _mm_and_ps(fscal,cutoff_mask);
328 fscal = _mm_andnot_ps(dummy_mask,fscal);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx00);
332 ty = _mm_mul_ps(fscal,dy00);
333 tz = _mm_mul_ps(fscal,dz00);
335 /* Update vectorial force */
336 fix0 = _mm_add_ps(fix0,tx);
337 fiy0 = _mm_add_ps(fiy0,ty);
338 fiz0 = _mm_add_ps(fiz0,tz);
340 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
341 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
342 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
343 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
344 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
348 /* Inner loop uses 47 flops */
351 /* End of innermost loop */
353 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
354 f+i_coord_offset,fshift+i_shift_offset);
357 /* Update potential energies */
358 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
360 /* Increment number of inner iterations */
361 inneriter += j_index_end - j_index_start;
363 /* Outer loop uses 8 flops */
366 /* Increment number of outer iterations */
369 /* Update outer/inner flops */
371 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*47);
374 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse2_single
375 * Electrostatics interaction: Ewald
376 * VdW interaction: None
377 * Geometry: Particle-Particle
378 * Calculate force/pot: Force
381 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse2_single
382 (t_nblist * gmx_restrict nlist,
383 rvec * gmx_restrict xx,
384 rvec * gmx_restrict ff,
385 t_forcerec * gmx_restrict fr,
386 t_mdatoms * gmx_restrict mdatoms,
387 nb_kernel_data_t * gmx_restrict kernel_data,
388 t_nrnb * gmx_restrict nrnb)
390 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
391 * just 0 for non-waters.
392 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
393 * jnr indices corresponding to data put in the four positions in the SIMD register.
395 int i_shift_offset,i_coord_offset,outeriter,inneriter;
396 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
397 int jnrA,jnrB,jnrC,jnrD;
398 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
399 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
400 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
402 real *shiftvec,*fshift,*x,*f;
403 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
405 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
407 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
408 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
409 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
410 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
411 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
414 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
416 __m128 dummy_mask,cutoff_mask;
417 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
418 __m128 one = _mm_set1_ps(1.0);
419 __m128 two = _mm_set1_ps(2.0);
425 jindex = nlist->jindex;
427 shiftidx = nlist->shift;
429 shiftvec = fr->shift_vec[0];
430 fshift = fr->fshift[0];
431 facel = _mm_set1_ps(fr->epsfac);
432 charge = mdatoms->chargeA;
434 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
435 ewtab = fr->ic->tabq_coul_F;
436 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
437 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
439 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
440 rcutoff_scalar = fr->rcoulomb;
441 rcutoff = _mm_set1_ps(rcutoff_scalar);
442 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
444 /* Avoid stupid compiler warnings */
445 jnrA = jnrB = jnrC = jnrD = 0;
454 for(iidx=0;iidx<4*DIM;iidx++)
459 /* Start outer loop over neighborlists */
460 for(iidx=0; iidx<nri; iidx++)
462 /* Load shift vector for this list */
463 i_shift_offset = DIM*shiftidx[iidx];
465 /* Load limits for loop over neighbors */
466 j_index_start = jindex[iidx];
467 j_index_end = jindex[iidx+1];
469 /* Get outer coordinate index */
471 i_coord_offset = DIM*inr;
473 /* Load i particle coords and add shift vector */
474 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
476 fix0 = _mm_setzero_ps();
477 fiy0 = _mm_setzero_ps();
478 fiz0 = _mm_setzero_ps();
480 /* Load parameters for i particles */
481 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
483 /* Start inner kernel loop */
484 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
487 /* Get j neighbor index, and coordinate index */
492 j_coord_offsetA = DIM*jnrA;
493 j_coord_offsetB = DIM*jnrB;
494 j_coord_offsetC = DIM*jnrC;
495 j_coord_offsetD = DIM*jnrD;
497 /* load j atom coordinates */
498 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
499 x+j_coord_offsetC,x+j_coord_offsetD,
502 /* Calculate displacement vector */
503 dx00 = _mm_sub_ps(ix0,jx0);
504 dy00 = _mm_sub_ps(iy0,jy0);
505 dz00 = _mm_sub_ps(iz0,jz0);
507 /* Calculate squared distance and things based on it */
508 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
510 rinv00 = gmx_mm_invsqrt_ps(rsq00);
512 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
514 /* Load parameters for j particles */
515 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
516 charge+jnrC+0,charge+jnrD+0);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 if (gmx_mm_any_lt(rsq00,rcutoff2))
525 r00 = _mm_mul_ps(rsq00,rinv00);
527 /* Compute parameters for interactions between i and j atoms */
528 qq00 = _mm_mul_ps(iq0,jq0);
530 /* EWALD ELECTROSTATICS */
532 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
533 ewrt = _mm_mul_ps(r00,ewtabscale);
534 ewitab = _mm_cvttps_epi32(ewrt);
535 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
536 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
537 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
539 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
540 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
542 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
546 fscal = _mm_and_ps(fscal,cutoff_mask);
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_ps(fscal,dx00);
550 ty = _mm_mul_ps(fscal,dy00);
551 tz = _mm_mul_ps(fscal,dz00);
553 /* Update vectorial force */
554 fix0 = _mm_add_ps(fix0,tx);
555 fiy0 = _mm_add_ps(fiy0,ty);
556 fiz0 = _mm_add_ps(fiz0,tz);
558 fjptrA = f+j_coord_offsetA;
559 fjptrB = f+j_coord_offsetB;
560 fjptrC = f+j_coord_offsetC;
561 fjptrD = f+j_coord_offsetD;
562 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
566 /* Inner loop uses 39 flops */
572 /* Get j neighbor index, and coordinate index */
573 jnrlistA = jjnr[jidx];
574 jnrlistB = jjnr[jidx+1];
575 jnrlistC = jjnr[jidx+2];
576 jnrlistD = jjnr[jidx+3];
577 /* Sign of each element will be negative for non-real atoms.
578 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
579 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
581 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
582 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
583 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
584 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
585 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
586 j_coord_offsetA = DIM*jnrA;
587 j_coord_offsetB = DIM*jnrB;
588 j_coord_offsetC = DIM*jnrC;
589 j_coord_offsetD = DIM*jnrD;
591 /* load j atom coordinates */
592 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
593 x+j_coord_offsetC,x+j_coord_offsetD,
596 /* Calculate displacement vector */
597 dx00 = _mm_sub_ps(ix0,jx0);
598 dy00 = _mm_sub_ps(iy0,jy0);
599 dz00 = _mm_sub_ps(iz0,jz0);
601 /* Calculate squared distance and things based on it */
602 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
604 rinv00 = gmx_mm_invsqrt_ps(rsq00);
606 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
608 /* Load parameters for j particles */
609 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
610 charge+jnrC+0,charge+jnrD+0);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_mm_any_lt(rsq00,rcutoff2))
619 r00 = _mm_mul_ps(rsq00,rinv00);
620 r00 = _mm_andnot_ps(dummy_mask,r00);
622 /* Compute parameters for interactions between i and j atoms */
623 qq00 = _mm_mul_ps(iq0,jq0);
625 /* EWALD ELECTROSTATICS */
627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
628 ewrt = _mm_mul_ps(r00,ewtabscale);
629 ewitab = _mm_cvttps_epi32(ewrt);
630 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
631 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
632 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
634 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
635 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
637 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
641 fscal = _mm_and_ps(fscal,cutoff_mask);
643 fscal = _mm_andnot_ps(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm_mul_ps(fscal,dx00);
647 ty = _mm_mul_ps(fscal,dy00);
648 tz = _mm_mul_ps(fscal,dz00);
650 /* Update vectorial force */
651 fix0 = _mm_add_ps(fix0,tx);
652 fiy0 = _mm_add_ps(fiy0,ty);
653 fiz0 = _mm_add_ps(fiz0,tz);
655 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
656 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
657 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
658 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
659 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
663 /* Inner loop uses 40 flops */
666 /* End of innermost loop */
668 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
669 f+i_coord_offset,fshift+i_shift_offset);
671 /* Increment number of inner iterations */
672 inneriter += j_index_end - j_index_start;
674 /* Outer loop uses 7 flops */
677 /* Increment number of outer iterations */
680 /* Update outer/inner flops */
682 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*40);