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_ElecEw_VdwNone_GeomW4P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwNone_GeomW4P1_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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
75 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
76 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
77 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_ps(fr->epsfac);
98 charge = mdatoms->chargeA;
100 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
101 ewtab = fr->ic->tabq_coul_FDV0;
102 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
103 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
105 /* Setup water-specific parameters */
106 inr = nlist->iinr[0];
107 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
108 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
109 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
111 /* Avoid stupid compiler warnings */
112 jnrA = jnrB = jnrC = jnrD = 0;
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
126 shX = shiftvec[i_shift_offset+XX];
127 shY = shiftvec[i_shift_offset+YY];
128 shZ = shiftvec[i_shift_offset+ZZ];
130 /* Load limits for loop over neighbors */
131 j_index_start = jindex[iidx];
132 j_index_end = jindex[iidx+1];
134 /* Get outer coordinate index */
136 i_coord_offset = DIM*inr;
138 /* Load i particle coords and add shift vector */
139 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
140 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
141 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
142 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
143 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
144 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
145 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
146 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
147 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
149 fix1 = _mm_setzero_ps();
150 fiy1 = _mm_setzero_ps();
151 fiz1 = _mm_setzero_ps();
152 fix2 = _mm_setzero_ps();
153 fiy2 = _mm_setzero_ps();
154 fiz2 = _mm_setzero_ps();
155 fix3 = _mm_setzero_ps();
156 fiy3 = _mm_setzero_ps();
157 fiz3 = _mm_setzero_ps();
159 /* Reset potential sums */
160 velecsum = _mm_setzero_ps();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
166 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
174 j_coord_offsetC = DIM*jnrC;
175 j_coord_offsetD = DIM*jnrD;
177 /* load j atom coordinates */
178 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
179 x+j_coord_offsetC,x+j_coord_offsetD,
182 /* Calculate displacement vector */
183 dx10 = _mm_sub_ps(ix1,jx0);
184 dy10 = _mm_sub_ps(iy1,jy0);
185 dz10 = _mm_sub_ps(iz1,jz0);
186 dx20 = _mm_sub_ps(ix2,jx0);
187 dy20 = _mm_sub_ps(iy2,jy0);
188 dz20 = _mm_sub_ps(iz2,jz0);
189 dx30 = _mm_sub_ps(ix3,jx0);
190 dy30 = _mm_sub_ps(iy3,jy0);
191 dz30 = _mm_sub_ps(iz3,jz0);
193 /* Calculate squared distance and things based on it */
194 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
195 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
196 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
198 rinv10 = gmx_mm_invsqrt_ps(rsq10);
199 rinv20 = gmx_mm_invsqrt_ps(rsq20);
200 rinv30 = gmx_mm_invsqrt_ps(rsq30);
202 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
203 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
204 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
206 /* Load parameters for j particles */
207 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
208 charge+jnrC+0,charge+jnrD+0);
210 /**************************
211 * CALCULATE INTERACTIONS *
212 **************************/
214 r10 = _mm_mul_ps(rsq10,rinv10);
216 /* Compute parameters for interactions between i and j atoms */
217 qq10 = _mm_mul_ps(iq1,jq0);
219 /* EWALD ELECTROSTATICS */
221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
222 ewrt = _mm_mul_ps(r10,ewtabscale);
223 ewitab = _mm_cvttps_epi32(ewrt);
224 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
225 ewitab = _mm_slli_epi32(ewitab,2);
226 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
227 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
228 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
229 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
230 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
231 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
232 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
233 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
234 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
236 /* Update potential sum for this i atom from the interaction with this j atom. */
237 velecsum = _mm_add_ps(velecsum,velec);
241 /* Calculate temporary vectorial force */
242 tx = _mm_mul_ps(fscal,dx10);
243 ty = _mm_mul_ps(fscal,dy10);
244 tz = _mm_mul_ps(fscal,dz10);
246 /* Update vectorial force */
247 fix1 = _mm_add_ps(fix1,tx);
248 fiy1 = _mm_add_ps(fiy1,ty);
249 fiz1 = _mm_add_ps(fiz1,tz);
251 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
252 f+j_coord_offsetC,f+j_coord_offsetD,
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 r20 = _mm_mul_ps(rsq20,rinv20);
261 /* Compute parameters for interactions between i and j atoms */
262 qq20 = _mm_mul_ps(iq2,jq0);
264 /* EWALD ELECTROSTATICS */
266 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
267 ewrt = _mm_mul_ps(r20,ewtabscale);
268 ewitab = _mm_cvttps_epi32(ewrt);
269 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
270 ewitab = _mm_slli_epi32(ewitab,2);
271 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
272 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
273 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
274 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
275 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
276 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
277 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
278 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
279 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _mm_add_ps(velecsum,velec);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx20);
288 ty = _mm_mul_ps(fscal,dy20);
289 tz = _mm_mul_ps(fscal,dz20);
291 /* Update vectorial force */
292 fix2 = _mm_add_ps(fix2,tx);
293 fiy2 = _mm_add_ps(fiy2,ty);
294 fiz2 = _mm_add_ps(fiz2,tz);
296 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
297 f+j_coord_offsetC,f+j_coord_offsetD,
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r30 = _mm_mul_ps(rsq30,rinv30);
306 /* Compute parameters for interactions between i and j atoms */
307 qq30 = _mm_mul_ps(iq3,jq0);
309 /* EWALD ELECTROSTATICS */
311 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
312 ewrt = _mm_mul_ps(r30,ewtabscale);
313 ewitab = _mm_cvttps_epi32(ewrt);
314 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
315 ewitab = _mm_slli_epi32(ewitab,2);
316 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
317 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
318 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
319 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
320 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
321 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
322 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
323 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
324 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_ps(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_ps(fscal,dx30);
333 ty = _mm_mul_ps(fscal,dy30);
334 tz = _mm_mul_ps(fscal,dz30);
336 /* Update vectorial force */
337 fix3 = _mm_add_ps(fix3,tx);
338 fiy3 = _mm_add_ps(fiy3,ty);
339 fiz3 = _mm_add_ps(fiz3,tz);
341 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
342 f+j_coord_offsetC,f+j_coord_offsetD,
345 /* Inner loop uses 123 flops */
351 /* Get j neighbor index, and coordinate index */
357 /* Sign of each element will be negative for non-real atoms.
358 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
359 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
361 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
362 jnrA = (jnrA>=0) ? jnrA : 0;
363 jnrB = (jnrB>=0) ? jnrB : 0;
364 jnrC = (jnrC>=0) ? jnrC : 0;
365 jnrD = (jnrD>=0) ? jnrD : 0;
367 j_coord_offsetA = DIM*jnrA;
368 j_coord_offsetB = DIM*jnrB;
369 j_coord_offsetC = DIM*jnrC;
370 j_coord_offsetD = DIM*jnrD;
372 /* load j atom coordinates */
373 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
374 x+j_coord_offsetC,x+j_coord_offsetD,
377 /* Calculate displacement vector */
378 dx10 = _mm_sub_ps(ix1,jx0);
379 dy10 = _mm_sub_ps(iy1,jy0);
380 dz10 = _mm_sub_ps(iz1,jz0);
381 dx20 = _mm_sub_ps(ix2,jx0);
382 dy20 = _mm_sub_ps(iy2,jy0);
383 dz20 = _mm_sub_ps(iz2,jz0);
384 dx30 = _mm_sub_ps(ix3,jx0);
385 dy30 = _mm_sub_ps(iy3,jy0);
386 dz30 = _mm_sub_ps(iz3,jz0);
388 /* Calculate squared distance and things based on it */
389 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
390 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
391 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
393 rinv10 = gmx_mm_invsqrt_ps(rsq10);
394 rinv20 = gmx_mm_invsqrt_ps(rsq20);
395 rinv30 = gmx_mm_invsqrt_ps(rsq30);
397 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
398 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
399 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
401 /* Load parameters for j particles */
402 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
403 charge+jnrC+0,charge+jnrD+0);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 r10 = _mm_mul_ps(rsq10,rinv10);
410 r10 = _mm_andnot_ps(dummy_mask,r10);
412 /* Compute parameters for interactions between i and j atoms */
413 qq10 = _mm_mul_ps(iq1,jq0);
415 /* EWALD ELECTROSTATICS */
417 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
418 ewrt = _mm_mul_ps(r10,ewtabscale);
419 ewitab = _mm_cvttps_epi32(ewrt);
420 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
421 ewitab = _mm_slli_epi32(ewitab,2);
422 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
423 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
424 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
425 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
426 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
427 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
428 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
429 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
430 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm_andnot_ps(dummy_mask,velec);
434 velecsum = _mm_add_ps(velecsum,velec);
438 fscal = _mm_andnot_ps(dummy_mask,fscal);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_ps(fscal,dx10);
442 ty = _mm_mul_ps(fscal,dy10);
443 tz = _mm_mul_ps(fscal,dz10);
445 /* Update vectorial force */
446 fix1 = _mm_add_ps(fix1,tx);
447 fiy1 = _mm_add_ps(fiy1,ty);
448 fiz1 = _mm_add_ps(fiz1,tz);
450 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
451 f+j_coord_offsetC,f+j_coord_offsetD,
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r20 = _mm_mul_ps(rsq20,rinv20);
459 r20 = _mm_andnot_ps(dummy_mask,r20);
461 /* Compute parameters for interactions between i and j atoms */
462 qq20 = _mm_mul_ps(iq2,jq0);
464 /* EWALD ELECTROSTATICS */
466 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
467 ewrt = _mm_mul_ps(r20,ewtabscale);
468 ewitab = _mm_cvttps_epi32(ewrt);
469 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
470 ewitab = _mm_slli_epi32(ewitab,2);
471 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
472 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
473 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
474 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
475 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
476 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
477 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
478 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
479 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velec = _mm_andnot_ps(dummy_mask,velec);
483 velecsum = _mm_add_ps(velecsum,velec);
487 fscal = _mm_andnot_ps(dummy_mask,fscal);
489 /* Calculate temporary vectorial force */
490 tx = _mm_mul_ps(fscal,dx20);
491 ty = _mm_mul_ps(fscal,dy20);
492 tz = _mm_mul_ps(fscal,dz20);
494 /* Update vectorial force */
495 fix2 = _mm_add_ps(fix2,tx);
496 fiy2 = _mm_add_ps(fiy2,ty);
497 fiz2 = _mm_add_ps(fiz2,tz);
499 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
500 f+j_coord_offsetC,f+j_coord_offsetD,
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 r30 = _mm_mul_ps(rsq30,rinv30);
508 r30 = _mm_andnot_ps(dummy_mask,r30);
510 /* Compute parameters for interactions between i and j atoms */
511 qq30 = _mm_mul_ps(iq3,jq0);
513 /* EWALD ELECTROSTATICS */
515 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
516 ewrt = _mm_mul_ps(r30,ewtabscale);
517 ewitab = _mm_cvttps_epi32(ewrt);
518 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
519 ewitab = _mm_slli_epi32(ewitab,2);
520 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
521 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
522 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
523 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
524 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
525 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
526 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
527 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
528 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm_andnot_ps(dummy_mask,velec);
532 velecsum = _mm_add_ps(velecsum,velec);
536 fscal = _mm_andnot_ps(dummy_mask,fscal);
538 /* Calculate temporary vectorial force */
539 tx = _mm_mul_ps(fscal,dx30);
540 ty = _mm_mul_ps(fscal,dy30);
541 tz = _mm_mul_ps(fscal,dz30);
543 /* Update vectorial force */
544 fix3 = _mm_add_ps(fix3,tx);
545 fiy3 = _mm_add_ps(fiy3,ty);
546 fiz3 = _mm_add_ps(fiz3,tz);
548 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
549 f+j_coord_offsetC,f+j_coord_offsetD,
552 /* Inner loop uses 126 flops */
555 /* End of innermost loop */
557 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
558 f+i_coord_offset+DIM,fshift+i_shift_offset);
561 /* Update potential energies */
562 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
564 /* Increment number of inner iterations */
565 inneriter += j_index_end - j_index_start;
567 /* Outer loop uses 28 flops */
570 /* Increment number of outer iterations */
573 /* Update outer/inner flops */
575 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*28 + inneriter*126);
578 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_single
579 * Electrostatics interaction: Ewald
580 * VdW interaction: None
581 * Geometry: Water4-Particle
582 * Calculate force/pot: Force
585 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_single
586 (t_nblist * gmx_restrict nlist,
587 rvec * gmx_restrict xx,
588 rvec * gmx_restrict ff,
589 t_forcerec * gmx_restrict fr,
590 t_mdatoms * gmx_restrict mdatoms,
591 nb_kernel_data_t * gmx_restrict kernel_data,
592 t_nrnb * gmx_restrict nrnb)
594 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
595 * just 0 for non-waters.
596 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
597 * jnr indices corresponding to data put in the four positions in the SIMD register.
599 int i_shift_offset,i_coord_offset,outeriter,inneriter;
600 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
601 int jnrA,jnrB,jnrC,jnrD;
602 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
603 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
604 real shX,shY,shZ,rcutoff_scalar;
605 real *shiftvec,*fshift,*x,*f;
606 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
608 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
610 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
612 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
613 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
614 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
615 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
616 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
617 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
618 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
621 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
623 __m128 dummy_mask,cutoff_mask;
624 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
625 __m128 one = _mm_set1_ps(1.0);
626 __m128 two = _mm_set1_ps(2.0);
632 jindex = nlist->jindex;
634 shiftidx = nlist->shift;
636 shiftvec = fr->shift_vec[0];
637 fshift = fr->fshift[0];
638 facel = _mm_set1_ps(fr->epsfac);
639 charge = mdatoms->chargeA;
641 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
642 ewtab = fr->ic->tabq_coul_F;
643 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
644 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
646 /* Setup water-specific parameters */
647 inr = nlist->iinr[0];
648 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
649 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
650 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
652 /* Avoid stupid compiler warnings */
653 jnrA = jnrB = jnrC = jnrD = 0;
662 /* Start outer loop over neighborlists */
663 for(iidx=0; iidx<nri; iidx++)
665 /* Load shift vector for this list */
666 i_shift_offset = DIM*shiftidx[iidx];
667 shX = shiftvec[i_shift_offset+XX];
668 shY = shiftvec[i_shift_offset+YY];
669 shZ = shiftvec[i_shift_offset+ZZ];
671 /* Load limits for loop over neighbors */
672 j_index_start = jindex[iidx];
673 j_index_end = jindex[iidx+1];
675 /* Get outer coordinate index */
677 i_coord_offset = DIM*inr;
679 /* Load i particle coords and add shift vector */
680 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
681 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
682 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
683 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
684 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
685 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
686 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
687 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
688 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
690 fix1 = _mm_setzero_ps();
691 fiy1 = _mm_setzero_ps();
692 fiz1 = _mm_setzero_ps();
693 fix2 = _mm_setzero_ps();
694 fiy2 = _mm_setzero_ps();
695 fiz2 = _mm_setzero_ps();
696 fix3 = _mm_setzero_ps();
697 fiy3 = _mm_setzero_ps();
698 fiz3 = _mm_setzero_ps();
700 /* Start inner kernel loop */
701 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
704 /* Get j neighbor index, and coordinate index */
710 j_coord_offsetA = DIM*jnrA;
711 j_coord_offsetB = DIM*jnrB;
712 j_coord_offsetC = DIM*jnrC;
713 j_coord_offsetD = DIM*jnrD;
715 /* load j atom coordinates */
716 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
717 x+j_coord_offsetC,x+j_coord_offsetD,
720 /* Calculate displacement vector */
721 dx10 = _mm_sub_ps(ix1,jx0);
722 dy10 = _mm_sub_ps(iy1,jy0);
723 dz10 = _mm_sub_ps(iz1,jz0);
724 dx20 = _mm_sub_ps(ix2,jx0);
725 dy20 = _mm_sub_ps(iy2,jy0);
726 dz20 = _mm_sub_ps(iz2,jz0);
727 dx30 = _mm_sub_ps(ix3,jx0);
728 dy30 = _mm_sub_ps(iy3,jy0);
729 dz30 = _mm_sub_ps(iz3,jz0);
731 /* Calculate squared distance and things based on it */
732 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
733 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
734 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
736 rinv10 = gmx_mm_invsqrt_ps(rsq10);
737 rinv20 = gmx_mm_invsqrt_ps(rsq20);
738 rinv30 = gmx_mm_invsqrt_ps(rsq30);
740 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
741 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
742 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
744 /* Load parameters for j particles */
745 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
746 charge+jnrC+0,charge+jnrD+0);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 r10 = _mm_mul_ps(rsq10,rinv10);
754 /* Compute parameters for interactions between i and j atoms */
755 qq10 = _mm_mul_ps(iq1,jq0);
757 /* EWALD ELECTROSTATICS */
759 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
760 ewrt = _mm_mul_ps(r10,ewtabscale);
761 ewitab = _mm_cvttps_epi32(ewrt);
762 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
763 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
764 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
766 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
767 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
771 /* Calculate temporary vectorial force */
772 tx = _mm_mul_ps(fscal,dx10);
773 ty = _mm_mul_ps(fscal,dy10);
774 tz = _mm_mul_ps(fscal,dz10);
776 /* Update vectorial force */
777 fix1 = _mm_add_ps(fix1,tx);
778 fiy1 = _mm_add_ps(fiy1,ty);
779 fiz1 = _mm_add_ps(fiz1,tz);
781 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
782 f+j_coord_offsetC,f+j_coord_offsetD,
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 r20 = _mm_mul_ps(rsq20,rinv20);
791 /* Compute parameters for interactions between i and j atoms */
792 qq20 = _mm_mul_ps(iq2,jq0);
794 /* EWALD ELECTROSTATICS */
796 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
797 ewrt = _mm_mul_ps(r20,ewtabscale);
798 ewitab = _mm_cvttps_epi32(ewrt);
799 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
800 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
801 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
803 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
804 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
808 /* Calculate temporary vectorial force */
809 tx = _mm_mul_ps(fscal,dx20);
810 ty = _mm_mul_ps(fscal,dy20);
811 tz = _mm_mul_ps(fscal,dz20);
813 /* Update vectorial force */
814 fix2 = _mm_add_ps(fix2,tx);
815 fiy2 = _mm_add_ps(fiy2,ty);
816 fiz2 = _mm_add_ps(fiz2,tz);
818 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
819 f+j_coord_offsetC,f+j_coord_offsetD,
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 r30 = _mm_mul_ps(rsq30,rinv30);
828 /* Compute parameters for interactions between i and j atoms */
829 qq30 = _mm_mul_ps(iq3,jq0);
831 /* EWALD ELECTROSTATICS */
833 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
834 ewrt = _mm_mul_ps(r30,ewtabscale);
835 ewitab = _mm_cvttps_epi32(ewrt);
836 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
837 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
838 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
840 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
841 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
845 /* Calculate temporary vectorial force */
846 tx = _mm_mul_ps(fscal,dx30);
847 ty = _mm_mul_ps(fscal,dy30);
848 tz = _mm_mul_ps(fscal,dz30);
850 /* Update vectorial force */
851 fix3 = _mm_add_ps(fix3,tx);
852 fiy3 = _mm_add_ps(fiy3,ty);
853 fiz3 = _mm_add_ps(fiz3,tz);
855 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
856 f+j_coord_offsetC,f+j_coord_offsetD,
859 /* Inner loop uses 108 flops */
865 /* Get j neighbor index, and coordinate index */
871 /* Sign of each element will be negative for non-real atoms.
872 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
873 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
875 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
876 jnrA = (jnrA>=0) ? jnrA : 0;
877 jnrB = (jnrB>=0) ? jnrB : 0;
878 jnrC = (jnrC>=0) ? jnrC : 0;
879 jnrD = (jnrD>=0) ? jnrD : 0;
881 j_coord_offsetA = DIM*jnrA;
882 j_coord_offsetB = DIM*jnrB;
883 j_coord_offsetC = DIM*jnrC;
884 j_coord_offsetD = DIM*jnrD;
886 /* load j atom coordinates */
887 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
888 x+j_coord_offsetC,x+j_coord_offsetD,
891 /* Calculate displacement vector */
892 dx10 = _mm_sub_ps(ix1,jx0);
893 dy10 = _mm_sub_ps(iy1,jy0);
894 dz10 = _mm_sub_ps(iz1,jz0);
895 dx20 = _mm_sub_ps(ix2,jx0);
896 dy20 = _mm_sub_ps(iy2,jy0);
897 dz20 = _mm_sub_ps(iz2,jz0);
898 dx30 = _mm_sub_ps(ix3,jx0);
899 dy30 = _mm_sub_ps(iy3,jy0);
900 dz30 = _mm_sub_ps(iz3,jz0);
902 /* Calculate squared distance and things based on it */
903 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
904 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
905 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
907 rinv10 = gmx_mm_invsqrt_ps(rsq10);
908 rinv20 = gmx_mm_invsqrt_ps(rsq20);
909 rinv30 = gmx_mm_invsqrt_ps(rsq30);
911 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
912 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
913 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
915 /* Load parameters for j particles */
916 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
917 charge+jnrC+0,charge+jnrD+0);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 r10 = _mm_mul_ps(rsq10,rinv10);
924 r10 = _mm_andnot_ps(dummy_mask,r10);
926 /* Compute parameters for interactions between i and j atoms */
927 qq10 = _mm_mul_ps(iq1,jq0);
929 /* EWALD ELECTROSTATICS */
931 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
932 ewrt = _mm_mul_ps(r10,ewtabscale);
933 ewitab = _mm_cvttps_epi32(ewrt);
934 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
935 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
936 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
938 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
939 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
943 fscal = _mm_andnot_ps(dummy_mask,fscal);
945 /* Calculate temporary vectorial force */
946 tx = _mm_mul_ps(fscal,dx10);
947 ty = _mm_mul_ps(fscal,dy10);
948 tz = _mm_mul_ps(fscal,dz10);
950 /* Update vectorial force */
951 fix1 = _mm_add_ps(fix1,tx);
952 fiy1 = _mm_add_ps(fiy1,ty);
953 fiz1 = _mm_add_ps(fiz1,tz);
955 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
956 f+j_coord_offsetC,f+j_coord_offsetD,
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 r20 = _mm_mul_ps(rsq20,rinv20);
964 r20 = _mm_andnot_ps(dummy_mask,r20);
966 /* Compute parameters for interactions between i and j atoms */
967 qq20 = _mm_mul_ps(iq2,jq0);
969 /* EWALD ELECTROSTATICS */
971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
972 ewrt = _mm_mul_ps(r20,ewtabscale);
973 ewitab = _mm_cvttps_epi32(ewrt);
974 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
975 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
976 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
978 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
979 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
983 fscal = _mm_andnot_ps(dummy_mask,fscal);
985 /* Calculate temporary vectorial force */
986 tx = _mm_mul_ps(fscal,dx20);
987 ty = _mm_mul_ps(fscal,dy20);
988 tz = _mm_mul_ps(fscal,dz20);
990 /* Update vectorial force */
991 fix2 = _mm_add_ps(fix2,tx);
992 fiy2 = _mm_add_ps(fiy2,ty);
993 fiz2 = _mm_add_ps(fiz2,tz);
995 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
996 f+j_coord_offsetC,f+j_coord_offsetD,
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 r30 = _mm_mul_ps(rsq30,rinv30);
1004 r30 = _mm_andnot_ps(dummy_mask,r30);
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq30 = _mm_mul_ps(iq3,jq0);
1009 /* EWALD ELECTROSTATICS */
1011 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012 ewrt = _mm_mul_ps(r30,ewtabscale);
1013 ewitab = _mm_cvttps_epi32(ewrt);
1014 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1015 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1016 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1018 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1019 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1023 fscal = _mm_andnot_ps(dummy_mask,fscal);
1025 /* Calculate temporary vectorial force */
1026 tx = _mm_mul_ps(fscal,dx30);
1027 ty = _mm_mul_ps(fscal,dy30);
1028 tz = _mm_mul_ps(fscal,dz30);
1030 /* Update vectorial force */
1031 fix3 = _mm_add_ps(fix3,tx);
1032 fiy3 = _mm_add_ps(fiy3,ty);
1033 fiz3 = _mm_add_ps(fiz3,tz);
1035 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1036 f+j_coord_offsetC,f+j_coord_offsetD,
1039 /* Inner loop uses 111 flops */
1042 /* End of innermost loop */
1044 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1045 f+i_coord_offset+DIM,fshift+i_shift_offset);
1047 /* Increment number of inner iterations */
1048 inneriter += j_index_end - j_index_start;
1050 /* Outer loop uses 27 flops */
1053 /* Increment number of outer iterations */
1056 /* Update outer/inner flops */
1058 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*27 + inneriter*111);