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 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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
85 __m128 dummy_mask,cutoff_mask;
86 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
87 __m128 one = _mm_set1_ps(1.0);
88 __m128 two = _mm_set1_ps(2.0);
94 jindex = nlist->jindex;
96 shiftidx = nlist->shift;
98 shiftvec = fr->shift_vec[0];
99 fshift = fr->fshift[0];
100 facel = _mm_set1_ps(fr->epsfac);
101 charge = mdatoms->chargeA;
103 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
104 ewtab = fr->ic->tabq_coul_FDV0;
105 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
106 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
108 /* Setup water-specific parameters */
109 inr = nlist->iinr[0];
110 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
111 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
112 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
114 /* Avoid stupid compiler warnings */
115 jnrA = jnrB = jnrC = jnrD = 0;
124 for(iidx=0;iidx<4*DIM;iidx++)
129 /* Start outer loop over neighborlists */
130 for(iidx=0; iidx<nri; iidx++)
132 /* Load shift vector for this list */
133 i_shift_offset = DIM*shiftidx[iidx];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
145 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
147 fix1 = _mm_setzero_ps();
148 fiy1 = _mm_setzero_ps();
149 fiz1 = _mm_setzero_ps();
150 fix2 = _mm_setzero_ps();
151 fiy2 = _mm_setzero_ps();
152 fiz2 = _mm_setzero_ps();
153 fix3 = _mm_setzero_ps();
154 fiy3 = _mm_setzero_ps();
155 fiz3 = _mm_setzero_ps();
157 /* Reset potential sums */
158 velecsum = _mm_setzero_ps();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
164 /* Get j neighbor index, and coordinate index */
169 j_coord_offsetA = DIM*jnrA;
170 j_coord_offsetB = DIM*jnrB;
171 j_coord_offsetC = DIM*jnrC;
172 j_coord_offsetD = DIM*jnrD;
174 /* load j atom coordinates */
175 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
176 x+j_coord_offsetC,x+j_coord_offsetD,
179 /* Calculate displacement vector */
180 dx10 = _mm_sub_ps(ix1,jx0);
181 dy10 = _mm_sub_ps(iy1,jy0);
182 dz10 = _mm_sub_ps(iz1,jz0);
183 dx20 = _mm_sub_ps(ix2,jx0);
184 dy20 = _mm_sub_ps(iy2,jy0);
185 dz20 = _mm_sub_ps(iz2,jz0);
186 dx30 = _mm_sub_ps(ix3,jx0);
187 dy30 = _mm_sub_ps(iy3,jy0);
188 dz30 = _mm_sub_ps(iz3,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
192 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
193 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
195 rinv10 = gmx_mm_invsqrt_ps(rsq10);
196 rinv20 = gmx_mm_invsqrt_ps(rsq20);
197 rinv30 = gmx_mm_invsqrt_ps(rsq30);
199 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
200 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
201 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
203 /* Load parameters for j particles */
204 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
205 charge+jnrC+0,charge+jnrD+0);
207 fjx0 = _mm_setzero_ps();
208 fjy0 = _mm_setzero_ps();
209 fjz0 = _mm_setzero_ps();
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 r10 = _mm_mul_ps(rsq10,rinv10);
217 /* Compute parameters for interactions between i and j atoms */
218 qq10 = _mm_mul_ps(iq1,jq0);
220 /* EWALD ELECTROSTATICS */
222 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
223 ewrt = _mm_mul_ps(r10,ewtabscale);
224 ewitab = _mm_cvttps_epi32(ewrt);
225 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
226 ewitab = _mm_slli_epi32(ewitab,2);
227 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
228 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
229 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
230 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
231 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
232 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
233 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
234 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
235 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
237 /* Update potential sum for this i atom from the interaction with this j atom. */
238 velecsum = _mm_add_ps(velecsum,velec);
242 /* Calculate temporary vectorial force */
243 tx = _mm_mul_ps(fscal,dx10);
244 ty = _mm_mul_ps(fscal,dy10);
245 tz = _mm_mul_ps(fscal,dz10);
247 /* Update vectorial force */
248 fix1 = _mm_add_ps(fix1,tx);
249 fiy1 = _mm_add_ps(fiy1,ty);
250 fiz1 = _mm_add_ps(fiz1,tz);
252 fjx0 = _mm_add_ps(fjx0,tx);
253 fjy0 = _mm_add_ps(fjy0,ty);
254 fjz0 = _mm_add_ps(fjz0,tz);
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 r20 = _mm_mul_ps(rsq20,rinv20);
262 /* Compute parameters for interactions between i and j atoms */
263 qq20 = _mm_mul_ps(iq2,jq0);
265 /* EWALD ELECTROSTATICS */
267 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
268 ewrt = _mm_mul_ps(r20,ewtabscale);
269 ewitab = _mm_cvttps_epi32(ewrt);
270 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
271 ewitab = _mm_slli_epi32(ewitab,2);
272 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
273 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
274 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
275 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
276 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
277 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
278 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
279 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
280 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velecsum = _mm_add_ps(velecsum,velec);
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_ps(fscal,dx20);
289 ty = _mm_mul_ps(fscal,dy20);
290 tz = _mm_mul_ps(fscal,dz20);
292 /* Update vectorial force */
293 fix2 = _mm_add_ps(fix2,tx);
294 fiy2 = _mm_add_ps(fiy2,ty);
295 fiz2 = _mm_add_ps(fiz2,tz);
297 fjx0 = _mm_add_ps(fjx0,tx);
298 fjy0 = _mm_add_ps(fjy0,ty);
299 fjz0 = _mm_add_ps(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r30 = _mm_mul_ps(rsq30,rinv30);
307 /* Compute parameters for interactions between i and j atoms */
308 qq30 = _mm_mul_ps(iq3,jq0);
310 /* EWALD ELECTROSTATICS */
312 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
313 ewrt = _mm_mul_ps(r30,ewtabscale);
314 ewitab = _mm_cvttps_epi32(ewrt);
315 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
316 ewitab = _mm_slli_epi32(ewitab,2);
317 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
318 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
319 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
320 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
321 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
322 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
323 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
324 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
325 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm_add_ps(velecsum,velec);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_ps(fscal,dx30);
334 ty = _mm_mul_ps(fscal,dy30);
335 tz = _mm_mul_ps(fscal,dz30);
337 /* Update vectorial force */
338 fix3 = _mm_add_ps(fix3,tx);
339 fiy3 = _mm_add_ps(fiy3,ty);
340 fiz3 = _mm_add_ps(fiz3,tz);
342 fjx0 = _mm_add_ps(fjx0,tx);
343 fjy0 = _mm_add_ps(fjy0,ty);
344 fjz0 = _mm_add_ps(fjz0,tz);
346 fjptrA = f+j_coord_offsetA;
347 fjptrB = f+j_coord_offsetB;
348 fjptrC = f+j_coord_offsetC;
349 fjptrD = f+j_coord_offsetD;
351 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
353 /* Inner loop uses 123 flops */
359 /* Get j neighbor index, and coordinate index */
360 jnrlistA = jjnr[jidx];
361 jnrlistB = jjnr[jidx+1];
362 jnrlistC = jjnr[jidx+2];
363 jnrlistD = jjnr[jidx+3];
364 /* Sign of each element will be negative for non-real atoms.
365 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
366 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
368 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
369 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
370 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
371 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
372 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
373 j_coord_offsetA = DIM*jnrA;
374 j_coord_offsetB = DIM*jnrB;
375 j_coord_offsetC = DIM*jnrC;
376 j_coord_offsetD = DIM*jnrD;
378 /* load j atom coordinates */
379 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
380 x+j_coord_offsetC,x+j_coord_offsetD,
383 /* Calculate displacement vector */
384 dx10 = _mm_sub_ps(ix1,jx0);
385 dy10 = _mm_sub_ps(iy1,jy0);
386 dz10 = _mm_sub_ps(iz1,jz0);
387 dx20 = _mm_sub_ps(ix2,jx0);
388 dy20 = _mm_sub_ps(iy2,jy0);
389 dz20 = _mm_sub_ps(iz2,jz0);
390 dx30 = _mm_sub_ps(ix3,jx0);
391 dy30 = _mm_sub_ps(iy3,jy0);
392 dz30 = _mm_sub_ps(iz3,jz0);
394 /* Calculate squared distance and things based on it */
395 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
396 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
397 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
399 rinv10 = gmx_mm_invsqrt_ps(rsq10);
400 rinv20 = gmx_mm_invsqrt_ps(rsq20);
401 rinv30 = gmx_mm_invsqrt_ps(rsq30);
403 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
404 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
405 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
407 /* Load parameters for j particles */
408 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
409 charge+jnrC+0,charge+jnrD+0);
411 fjx0 = _mm_setzero_ps();
412 fjy0 = _mm_setzero_ps();
413 fjz0 = _mm_setzero_ps();
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 r10 = _mm_mul_ps(rsq10,rinv10);
420 r10 = _mm_andnot_ps(dummy_mask,r10);
422 /* Compute parameters for interactions between i and j atoms */
423 qq10 = _mm_mul_ps(iq1,jq0);
425 /* EWALD ELECTROSTATICS */
427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
428 ewrt = _mm_mul_ps(r10,ewtabscale);
429 ewitab = _mm_cvttps_epi32(ewrt);
430 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
431 ewitab = _mm_slli_epi32(ewitab,2);
432 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
433 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
434 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
435 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
436 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
437 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
438 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
439 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
440 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velec = _mm_andnot_ps(dummy_mask,velec);
444 velecsum = _mm_add_ps(velecsum,velec);
448 fscal = _mm_andnot_ps(dummy_mask,fscal);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_ps(fscal,dx10);
452 ty = _mm_mul_ps(fscal,dy10);
453 tz = _mm_mul_ps(fscal,dz10);
455 /* Update vectorial force */
456 fix1 = _mm_add_ps(fix1,tx);
457 fiy1 = _mm_add_ps(fiy1,ty);
458 fiz1 = _mm_add_ps(fiz1,tz);
460 fjx0 = _mm_add_ps(fjx0,tx);
461 fjy0 = _mm_add_ps(fjy0,ty);
462 fjz0 = _mm_add_ps(fjz0,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r20 = _mm_mul_ps(rsq20,rinv20);
469 r20 = _mm_andnot_ps(dummy_mask,r20);
471 /* Compute parameters for interactions between i and j atoms */
472 qq20 = _mm_mul_ps(iq2,jq0);
474 /* EWALD ELECTROSTATICS */
476 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
477 ewrt = _mm_mul_ps(r20,ewtabscale);
478 ewitab = _mm_cvttps_epi32(ewrt);
479 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
480 ewitab = _mm_slli_epi32(ewitab,2);
481 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
482 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
483 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
484 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
485 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
486 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
487 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
488 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
489 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm_andnot_ps(dummy_mask,velec);
493 velecsum = _mm_add_ps(velecsum,velec);
497 fscal = _mm_andnot_ps(dummy_mask,fscal);
499 /* Calculate temporary vectorial force */
500 tx = _mm_mul_ps(fscal,dx20);
501 ty = _mm_mul_ps(fscal,dy20);
502 tz = _mm_mul_ps(fscal,dz20);
504 /* Update vectorial force */
505 fix2 = _mm_add_ps(fix2,tx);
506 fiy2 = _mm_add_ps(fiy2,ty);
507 fiz2 = _mm_add_ps(fiz2,tz);
509 fjx0 = _mm_add_ps(fjx0,tx);
510 fjy0 = _mm_add_ps(fjy0,ty);
511 fjz0 = _mm_add_ps(fjz0,tz);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 r30 = _mm_mul_ps(rsq30,rinv30);
518 r30 = _mm_andnot_ps(dummy_mask,r30);
520 /* Compute parameters for interactions between i and j atoms */
521 qq30 = _mm_mul_ps(iq3,jq0);
523 /* EWALD ELECTROSTATICS */
525 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
526 ewrt = _mm_mul_ps(r30,ewtabscale);
527 ewitab = _mm_cvttps_epi32(ewrt);
528 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
529 ewitab = _mm_slli_epi32(ewitab,2);
530 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
531 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
532 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
533 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
534 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
535 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
536 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
537 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
538 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_andnot_ps(dummy_mask,velec);
542 velecsum = _mm_add_ps(velecsum,velec);
546 fscal = _mm_andnot_ps(dummy_mask,fscal);
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_ps(fscal,dx30);
550 ty = _mm_mul_ps(fscal,dy30);
551 tz = _mm_mul_ps(fscal,dz30);
553 /* Update vectorial force */
554 fix3 = _mm_add_ps(fix3,tx);
555 fiy3 = _mm_add_ps(fiy3,ty);
556 fiz3 = _mm_add_ps(fiz3,tz);
558 fjx0 = _mm_add_ps(fjx0,tx);
559 fjy0 = _mm_add_ps(fjy0,ty);
560 fjz0 = _mm_add_ps(fjz0,tz);
562 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
563 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
564 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
565 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
567 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
569 /* Inner loop uses 126 flops */
572 /* End of innermost loop */
574 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
575 f+i_coord_offset+DIM,fshift+i_shift_offset);
578 /* Update potential energies */
579 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
581 /* Increment number of inner iterations */
582 inneriter += j_index_end - j_index_start;
584 /* Outer loop uses 19 flops */
587 /* Increment number of outer iterations */
590 /* Update outer/inner flops */
592 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*126);
595 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_single
596 * Electrostatics interaction: Ewald
597 * VdW interaction: None
598 * Geometry: Water4-Particle
599 * Calculate force/pot: Force
602 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_single
603 (t_nblist * gmx_restrict nlist,
604 rvec * gmx_restrict xx,
605 rvec * gmx_restrict ff,
606 t_forcerec * gmx_restrict fr,
607 t_mdatoms * gmx_restrict mdatoms,
608 nb_kernel_data_t * gmx_restrict kernel_data,
609 t_nrnb * gmx_restrict nrnb)
611 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
612 * just 0 for non-waters.
613 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
614 * jnr indices corresponding to data put in the four positions in the SIMD register.
616 int i_shift_offset,i_coord_offset,outeriter,inneriter;
617 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
618 int jnrA,jnrB,jnrC,jnrD;
619 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
620 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
621 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
623 real *shiftvec,*fshift,*x,*f;
624 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
626 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
628 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
630 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
632 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
633 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
634 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
635 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
636 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
637 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
638 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
641 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
643 __m128 dummy_mask,cutoff_mask;
644 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
645 __m128 one = _mm_set1_ps(1.0);
646 __m128 two = _mm_set1_ps(2.0);
652 jindex = nlist->jindex;
654 shiftidx = nlist->shift;
656 shiftvec = fr->shift_vec[0];
657 fshift = fr->fshift[0];
658 facel = _mm_set1_ps(fr->epsfac);
659 charge = mdatoms->chargeA;
661 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
662 ewtab = fr->ic->tabq_coul_F;
663 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
664 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
666 /* Setup water-specific parameters */
667 inr = nlist->iinr[0];
668 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
669 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
670 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
672 /* Avoid stupid compiler warnings */
673 jnrA = jnrB = jnrC = jnrD = 0;
682 for(iidx=0;iidx<4*DIM;iidx++)
687 /* Start outer loop over neighborlists */
688 for(iidx=0; iidx<nri; iidx++)
690 /* Load shift vector for this list */
691 i_shift_offset = DIM*shiftidx[iidx];
693 /* Load limits for loop over neighbors */
694 j_index_start = jindex[iidx];
695 j_index_end = jindex[iidx+1];
697 /* Get outer coordinate index */
699 i_coord_offset = DIM*inr;
701 /* Load i particle coords and add shift vector */
702 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
703 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
705 fix1 = _mm_setzero_ps();
706 fiy1 = _mm_setzero_ps();
707 fiz1 = _mm_setzero_ps();
708 fix2 = _mm_setzero_ps();
709 fiy2 = _mm_setzero_ps();
710 fiz2 = _mm_setzero_ps();
711 fix3 = _mm_setzero_ps();
712 fiy3 = _mm_setzero_ps();
713 fiz3 = _mm_setzero_ps();
715 /* Start inner kernel loop */
716 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
719 /* Get j neighbor index, and coordinate index */
724 j_coord_offsetA = DIM*jnrA;
725 j_coord_offsetB = DIM*jnrB;
726 j_coord_offsetC = DIM*jnrC;
727 j_coord_offsetD = DIM*jnrD;
729 /* load j atom coordinates */
730 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
731 x+j_coord_offsetC,x+j_coord_offsetD,
734 /* Calculate displacement vector */
735 dx10 = _mm_sub_ps(ix1,jx0);
736 dy10 = _mm_sub_ps(iy1,jy0);
737 dz10 = _mm_sub_ps(iz1,jz0);
738 dx20 = _mm_sub_ps(ix2,jx0);
739 dy20 = _mm_sub_ps(iy2,jy0);
740 dz20 = _mm_sub_ps(iz2,jz0);
741 dx30 = _mm_sub_ps(ix3,jx0);
742 dy30 = _mm_sub_ps(iy3,jy0);
743 dz30 = _mm_sub_ps(iz3,jz0);
745 /* Calculate squared distance and things based on it */
746 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
747 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
748 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
750 rinv10 = gmx_mm_invsqrt_ps(rsq10);
751 rinv20 = gmx_mm_invsqrt_ps(rsq20);
752 rinv30 = gmx_mm_invsqrt_ps(rsq30);
754 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
755 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
756 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
758 /* Load parameters for j particles */
759 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
760 charge+jnrC+0,charge+jnrD+0);
762 fjx0 = _mm_setzero_ps();
763 fjy0 = _mm_setzero_ps();
764 fjz0 = _mm_setzero_ps();
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 r10 = _mm_mul_ps(rsq10,rinv10);
772 /* Compute parameters for interactions between i and j atoms */
773 qq10 = _mm_mul_ps(iq1,jq0);
775 /* EWALD ELECTROSTATICS */
777 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
778 ewrt = _mm_mul_ps(r10,ewtabscale);
779 ewitab = _mm_cvttps_epi32(ewrt);
780 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
781 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
782 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
784 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
785 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
789 /* Calculate temporary vectorial force */
790 tx = _mm_mul_ps(fscal,dx10);
791 ty = _mm_mul_ps(fscal,dy10);
792 tz = _mm_mul_ps(fscal,dz10);
794 /* Update vectorial force */
795 fix1 = _mm_add_ps(fix1,tx);
796 fiy1 = _mm_add_ps(fiy1,ty);
797 fiz1 = _mm_add_ps(fiz1,tz);
799 fjx0 = _mm_add_ps(fjx0,tx);
800 fjy0 = _mm_add_ps(fjy0,ty);
801 fjz0 = _mm_add_ps(fjz0,tz);
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 r20 = _mm_mul_ps(rsq20,rinv20);
809 /* Compute parameters for interactions between i and j atoms */
810 qq20 = _mm_mul_ps(iq2,jq0);
812 /* EWALD ELECTROSTATICS */
814 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
815 ewrt = _mm_mul_ps(r20,ewtabscale);
816 ewitab = _mm_cvttps_epi32(ewrt);
817 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
818 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
819 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
821 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
822 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
826 /* Calculate temporary vectorial force */
827 tx = _mm_mul_ps(fscal,dx20);
828 ty = _mm_mul_ps(fscal,dy20);
829 tz = _mm_mul_ps(fscal,dz20);
831 /* Update vectorial force */
832 fix2 = _mm_add_ps(fix2,tx);
833 fiy2 = _mm_add_ps(fiy2,ty);
834 fiz2 = _mm_add_ps(fiz2,tz);
836 fjx0 = _mm_add_ps(fjx0,tx);
837 fjy0 = _mm_add_ps(fjy0,ty);
838 fjz0 = _mm_add_ps(fjz0,tz);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r30 = _mm_mul_ps(rsq30,rinv30);
846 /* Compute parameters for interactions between i and j atoms */
847 qq30 = _mm_mul_ps(iq3,jq0);
849 /* EWALD ELECTROSTATICS */
851 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
852 ewrt = _mm_mul_ps(r30,ewtabscale);
853 ewitab = _mm_cvttps_epi32(ewrt);
854 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
855 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
856 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
858 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
859 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_ps(fscal,dx30);
865 ty = _mm_mul_ps(fscal,dy30);
866 tz = _mm_mul_ps(fscal,dz30);
868 /* Update vectorial force */
869 fix3 = _mm_add_ps(fix3,tx);
870 fiy3 = _mm_add_ps(fiy3,ty);
871 fiz3 = _mm_add_ps(fiz3,tz);
873 fjx0 = _mm_add_ps(fjx0,tx);
874 fjy0 = _mm_add_ps(fjy0,ty);
875 fjz0 = _mm_add_ps(fjz0,tz);
877 fjptrA = f+j_coord_offsetA;
878 fjptrB = f+j_coord_offsetB;
879 fjptrC = f+j_coord_offsetC;
880 fjptrD = f+j_coord_offsetD;
882 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
884 /* Inner loop uses 108 flops */
890 /* Get j neighbor index, and coordinate index */
891 jnrlistA = jjnr[jidx];
892 jnrlistB = jjnr[jidx+1];
893 jnrlistC = jjnr[jidx+2];
894 jnrlistD = jjnr[jidx+3];
895 /* Sign of each element will be negative for non-real atoms.
896 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
897 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
899 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
900 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
901 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
902 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
903 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
904 j_coord_offsetA = DIM*jnrA;
905 j_coord_offsetB = DIM*jnrB;
906 j_coord_offsetC = DIM*jnrC;
907 j_coord_offsetD = DIM*jnrD;
909 /* load j atom coordinates */
910 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
911 x+j_coord_offsetC,x+j_coord_offsetD,
914 /* Calculate displacement vector */
915 dx10 = _mm_sub_ps(ix1,jx0);
916 dy10 = _mm_sub_ps(iy1,jy0);
917 dz10 = _mm_sub_ps(iz1,jz0);
918 dx20 = _mm_sub_ps(ix2,jx0);
919 dy20 = _mm_sub_ps(iy2,jy0);
920 dz20 = _mm_sub_ps(iz2,jz0);
921 dx30 = _mm_sub_ps(ix3,jx0);
922 dy30 = _mm_sub_ps(iy3,jy0);
923 dz30 = _mm_sub_ps(iz3,jz0);
925 /* Calculate squared distance and things based on it */
926 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
927 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
928 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
930 rinv10 = gmx_mm_invsqrt_ps(rsq10);
931 rinv20 = gmx_mm_invsqrt_ps(rsq20);
932 rinv30 = gmx_mm_invsqrt_ps(rsq30);
934 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
935 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
936 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
938 /* Load parameters for j particles */
939 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
940 charge+jnrC+0,charge+jnrD+0);
942 fjx0 = _mm_setzero_ps();
943 fjy0 = _mm_setzero_ps();
944 fjz0 = _mm_setzero_ps();
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 r10 = _mm_mul_ps(rsq10,rinv10);
951 r10 = _mm_andnot_ps(dummy_mask,r10);
953 /* Compute parameters for interactions between i and j atoms */
954 qq10 = _mm_mul_ps(iq1,jq0);
956 /* EWALD ELECTROSTATICS */
958 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
959 ewrt = _mm_mul_ps(r10,ewtabscale);
960 ewitab = _mm_cvttps_epi32(ewrt);
961 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
962 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
963 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
965 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
966 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
970 fscal = _mm_andnot_ps(dummy_mask,fscal);
972 /* Calculate temporary vectorial force */
973 tx = _mm_mul_ps(fscal,dx10);
974 ty = _mm_mul_ps(fscal,dy10);
975 tz = _mm_mul_ps(fscal,dz10);
977 /* Update vectorial force */
978 fix1 = _mm_add_ps(fix1,tx);
979 fiy1 = _mm_add_ps(fiy1,ty);
980 fiz1 = _mm_add_ps(fiz1,tz);
982 fjx0 = _mm_add_ps(fjx0,tx);
983 fjy0 = _mm_add_ps(fjy0,ty);
984 fjz0 = _mm_add_ps(fjz0,tz);
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 r20 = _mm_mul_ps(rsq20,rinv20);
991 r20 = _mm_andnot_ps(dummy_mask,r20);
993 /* Compute parameters for interactions between i and j atoms */
994 qq20 = _mm_mul_ps(iq2,jq0);
996 /* EWALD ELECTROSTATICS */
998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
999 ewrt = _mm_mul_ps(r20,ewtabscale);
1000 ewitab = _mm_cvttps_epi32(ewrt);
1001 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1002 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1003 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1005 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1006 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1010 fscal = _mm_andnot_ps(dummy_mask,fscal);
1012 /* Calculate temporary vectorial force */
1013 tx = _mm_mul_ps(fscal,dx20);
1014 ty = _mm_mul_ps(fscal,dy20);
1015 tz = _mm_mul_ps(fscal,dz20);
1017 /* Update vectorial force */
1018 fix2 = _mm_add_ps(fix2,tx);
1019 fiy2 = _mm_add_ps(fiy2,ty);
1020 fiz2 = _mm_add_ps(fiz2,tz);
1022 fjx0 = _mm_add_ps(fjx0,tx);
1023 fjy0 = _mm_add_ps(fjy0,ty);
1024 fjz0 = _mm_add_ps(fjz0,tz);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 r30 = _mm_mul_ps(rsq30,rinv30);
1031 r30 = _mm_andnot_ps(dummy_mask,r30);
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq30 = _mm_mul_ps(iq3,jq0);
1036 /* EWALD ELECTROSTATICS */
1038 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1039 ewrt = _mm_mul_ps(r30,ewtabscale);
1040 ewitab = _mm_cvttps_epi32(ewrt);
1041 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1042 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1043 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1045 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1046 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1050 fscal = _mm_andnot_ps(dummy_mask,fscal);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_ps(fscal,dx30);
1054 ty = _mm_mul_ps(fscal,dy30);
1055 tz = _mm_mul_ps(fscal,dz30);
1057 /* Update vectorial force */
1058 fix3 = _mm_add_ps(fix3,tx);
1059 fiy3 = _mm_add_ps(fiy3,ty);
1060 fiz3 = _mm_add_ps(fiz3,tz);
1062 fjx0 = _mm_add_ps(fjx0,tx);
1063 fjy0 = _mm_add_ps(fjy0,ty);
1064 fjz0 = _mm_add_ps(fjz0,tz);
1066 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1067 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1068 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1069 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1071 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1073 /* Inner loop uses 111 flops */
1076 /* End of innermost loop */
1078 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1079 f+i_coord_offset+DIM,fshift+i_shift_offset);
1081 /* Increment number of inner iterations */
1082 inneriter += j_index_end - j_index_start;
1084 /* Outer loop uses 18 flops */
1087 /* Increment number of outer iterations */
1090 /* Update outer/inner flops */
1092 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*111);