2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_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;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
116 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
117 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 jq0 = _mm_set1_ps(charge[inr+0]);
120 jq1 = _mm_set1_ps(charge[inr+1]);
121 jq2 = _mm_set1_ps(charge[inr+2]);
122 qq00 = _mm_mul_ps(iq0,jq0);
123 qq01 = _mm_mul_ps(iq0,jq1);
124 qq02 = _mm_mul_ps(iq0,jq2);
125 qq10 = _mm_mul_ps(iq1,jq0);
126 qq11 = _mm_mul_ps(iq1,jq1);
127 qq12 = _mm_mul_ps(iq1,jq2);
128 qq20 = _mm_mul_ps(iq2,jq0);
129 qq21 = _mm_mul_ps(iq2,jq1);
130 qq22 = _mm_mul_ps(iq2,jq2);
132 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
133 rcutoff_scalar = fr->rcoulomb;
134 rcutoff = _mm_set1_ps(rcutoff_scalar);
135 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
173 fix1 = _mm_setzero_ps();
174 fiy1 = _mm_setzero_ps();
175 fiz1 = _mm_setzero_ps();
176 fix2 = _mm_setzero_ps();
177 fiy2 = _mm_setzero_ps();
178 fiz2 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
200 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
202 /* Calculate displacement vector */
203 dx00 = _mm_sub_ps(ix0,jx0);
204 dy00 = _mm_sub_ps(iy0,jy0);
205 dz00 = _mm_sub_ps(iz0,jz0);
206 dx01 = _mm_sub_ps(ix0,jx1);
207 dy01 = _mm_sub_ps(iy0,jy1);
208 dz01 = _mm_sub_ps(iz0,jz1);
209 dx02 = _mm_sub_ps(ix0,jx2);
210 dy02 = _mm_sub_ps(iy0,jy2);
211 dz02 = _mm_sub_ps(iz0,jz2);
212 dx10 = _mm_sub_ps(ix1,jx0);
213 dy10 = _mm_sub_ps(iy1,jy0);
214 dz10 = _mm_sub_ps(iz1,jz0);
215 dx11 = _mm_sub_ps(ix1,jx1);
216 dy11 = _mm_sub_ps(iy1,jy1);
217 dz11 = _mm_sub_ps(iz1,jz1);
218 dx12 = _mm_sub_ps(ix1,jx2);
219 dy12 = _mm_sub_ps(iy1,jy2);
220 dz12 = _mm_sub_ps(iz1,jz2);
221 dx20 = _mm_sub_ps(ix2,jx0);
222 dy20 = _mm_sub_ps(iy2,jy0);
223 dz20 = _mm_sub_ps(iz2,jz0);
224 dx21 = _mm_sub_ps(ix2,jx1);
225 dy21 = _mm_sub_ps(iy2,jy1);
226 dz21 = _mm_sub_ps(iz2,jz1);
227 dx22 = _mm_sub_ps(ix2,jx2);
228 dy22 = _mm_sub_ps(iy2,jy2);
229 dz22 = _mm_sub_ps(iz2,jz2);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
233 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
234 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
235 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
236 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
237 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
238 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
239 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
240 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
242 rinv00 = gmx_mm_invsqrt_ps(rsq00);
243 rinv01 = gmx_mm_invsqrt_ps(rsq01);
244 rinv02 = gmx_mm_invsqrt_ps(rsq02);
245 rinv10 = gmx_mm_invsqrt_ps(rsq10);
246 rinv11 = gmx_mm_invsqrt_ps(rsq11);
247 rinv12 = gmx_mm_invsqrt_ps(rsq12);
248 rinv20 = gmx_mm_invsqrt_ps(rsq20);
249 rinv21 = gmx_mm_invsqrt_ps(rsq21);
250 rinv22 = gmx_mm_invsqrt_ps(rsq22);
252 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
253 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
254 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
255 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
256 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
257 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
258 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
259 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
260 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
262 fjx0 = _mm_setzero_ps();
263 fjy0 = _mm_setzero_ps();
264 fjz0 = _mm_setzero_ps();
265 fjx1 = _mm_setzero_ps();
266 fjy1 = _mm_setzero_ps();
267 fjz1 = _mm_setzero_ps();
268 fjx2 = _mm_setzero_ps();
269 fjy2 = _mm_setzero_ps();
270 fjz2 = _mm_setzero_ps();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm_any_lt(rsq00,rcutoff2))
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
281 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
283 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec = _mm_and_ps(velec,cutoff_mask);
287 velecsum = _mm_add_ps(velecsum,velec);
291 fscal = _mm_and_ps(fscal,cutoff_mask);
293 /* Calculate temporary vectorial force */
294 tx = _mm_mul_ps(fscal,dx00);
295 ty = _mm_mul_ps(fscal,dy00);
296 tz = _mm_mul_ps(fscal,dz00);
298 /* Update vectorial force */
299 fix0 = _mm_add_ps(fix0,tx);
300 fiy0 = _mm_add_ps(fiy0,ty);
301 fiz0 = _mm_add_ps(fiz0,tz);
303 fjx0 = _mm_add_ps(fjx0,tx);
304 fjy0 = _mm_add_ps(fjy0,ty);
305 fjz0 = _mm_add_ps(fjz0,tz);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq01,rcutoff2))
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
318 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
320 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velec = _mm_and_ps(velec,cutoff_mask);
324 velecsum = _mm_add_ps(velecsum,velec);
328 fscal = _mm_and_ps(fscal,cutoff_mask);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx01);
332 ty = _mm_mul_ps(fscal,dy01);
333 tz = _mm_mul_ps(fscal,dz01);
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 fjx1 = _mm_add_ps(fjx1,tx);
341 fjy1 = _mm_add_ps(fjy1,ty);
342 fjz1 = _mm_add_ps(fjz1,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq02,rcutoff2))
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
355 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
357 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_ps(velec,cutoff_mask);
361 velecsum = _mm_add_ps(velecsum,velec);
365 fscal = _mm_and_ps(fscal,cutoff_mask);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx02);
369 ty = _mm_mul_ps(fscal,dy02);
370 tz = _mm_mul_ps(fscal,dz02);
372 /* Update vectorial force */
373 fix0 = _mm_add_ps(fix0,tx);
374 fiy0 = _mm_add_ps(fiy0,ty);
375 fiz0 = _mm_add_ps(fiz0,tz);
377 fjx2 = _mm_add_ps(fjx2,tx);
378 fjy2 = _mm_add_ps(fjy2,ty);
379 fjz2 = _mm_add_ps(fjz2,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 if (gmx_mm_any_lt(rsq10,rcutoff2))
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
392 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
394 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm_and_ps(velec,cutoff_mask);
398 velecsum = _mm_add_ps(velecsum,velec);
402 fscal = _mm_and_ps(fscal,cutoff_mask);
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_ps(fscal,dx10);
406 ty = _mm_mul_ps(fscal,dy10);
407 tz = _mm_mul_ps(fscal,dz10);
409 /* Update vectorial force */
410 fix1 = _mm_add_ps(fix1,tx);
411 fiy1 = _mm_add_ps(fiy1,ty);
412 fiz1 = _mm_add_ps(fiz1,tz);
414 fjx0 = _mm_add_ps(fjx0,tx);
415 fjy0 = _mm_add_ps(fjy0,ty);
416 fjz0 = _mm_add_ps(fjz0,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm_any_lt(rsq11,rcutoff2))
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
429 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
431 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_ps(velec,cutoff_mask);
435 velecsum = _mm_add_ps(velecsum,velec);
439 fscal = _mm_and_ps(fscal,cutoff_mask);
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_ps(fscal,dx11);
443 ty = _mm_mul_ps(fscal,dy11);
444 tz = _mm_mul_ps(fscal,dz11);
446 /* Update vectorial force */
447 fix1 = _mm_add_ps(fix1,tx);
448 fiy1 = _mm_add_ps(fiy1,ty);
449 fiz1 = _mm_add_ps(fiz1,tz);
451 fjx1 = _mm_add_ps(fjx1,tx);
452 fjy1 = _mm_add_ps(fjy1,ty);
453 fjz1 = _mm_add_ps(fjz1,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 if (gmx_mm_any_lt(rsq12,rcutoff2))
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
466 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
468 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec = _mm_and_ps(velec,cutoff_mask);
472 velecsum = _mm_add_ps(velecsum,velec);
476 fscal = _mm_and_ps(fscal,cutoff_mask);
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_ps(fscal,dx12);
480 ty = _mm_mul_ps(fscal,dy12);
481 tz = _mm_mul_ps(fscal,dz12);
483 /* Update vectorial force */
484 fix1 = _mm_add_ps(fix1,tx);
485 fiy1 = _mm_add_ps(fiy1,ty);
486 fiz1 = _mm_add_ps(fiz1,tz);
488 fjx2 = _mm_add_ps(fjx2,tx);
489 fjy2 = _mm_add_ps(fjy2,ty);
490 fjz2 = _mm_add_ps(fjz2,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq20,rcutoff2))
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
503 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
505 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_and_ps(velec,cutoff_mask);
509 velecsum = _mm_add_ps(velecsum,velec);
513 fscal = _mm_and_ps(fscal,cutoff_mask);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx20);
517 ty = _mm_mul_ps(fscal,dy20);
518 tz = _mm_mul_ps(fscal,dz20);
520 /* Update vectorial force */
521 fix2 = _mm_add_ps(fix2,tx);
522 fiy2 = _mm_add_ps(fiy2,ty);
523 fiz2 = _mm_add_ps(fiz2,tz);
525 fjx0 = _mm_add_ps(fjx0,tx);
526 fjy0 = _mm_add_ps(fjy0,ty);
527 fjz0 = _mm_add_ps(fjz0,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq21,rcutoff2))
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
540 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
542 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_ps(velec,cutoff_mask);
546 velecsum = _mm_add_ps(velecsum,velec);
550 fscal = _mm_and_ps(fscal,cutoff_mask);
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_ps(fscal,dx21);
554 ty = _mm_mul_ps(fscal,dy21);
555 tz = _mm_mul_ps(fscal,dz21);
557 /* Update vectorial force */
558 fix2 = _mm_add_ps(fix2,tx);
559 fiy2 = _mm_add_ps(fiy2,ty);
560 fiz2 = _mm_add_ps(fiz2,tz);
562 fjx1 = _mm_add_ps(fjx1,tx);
563 fjy1 = _mm_add_ps(fjy1,ty);
564 fjz1 = _mm_add_ps(fjz1,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq22,rcutoff2))
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
577 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
579 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_and_ps(fscal,cutoff_mask);
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx22);
591 ty = _mm_mul_ps(fscal,dy22);
592 tz = _mm_mul_ps(fscal,dz22);
594 /* Update vectorial force */
595 fix2 = _mm_add_ps(fix2,tx);
596 fiy2 = _mm_add_ps(fiy2,ty);
597 fiz2 = _mm_add_ps(fiz2,tz);
599 fjx2 = _mm_add_ps(fjx2,tx);
600 fjy2 = _mm_add_ps(fjy2,ty);
601 fjz2 = _mm_add_ps(fjz2,tz);
605 fjptrA = f+j_coord_offsetA;
606 fjptrB = f+j_coord_offsetB;
607 fjptrC = f+j_coord_offsetC;
608 fjptrD = f+j_coord_offsetD;
610 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
611 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
613 /* Inner loop uses 324 flops */
619 /* Get j neighbor index, and coordinate index */
620 jnrlistA = jjnr[jidx];
621 jnrlistB = jjnr[jidx+1];
622 jnrlistC = jjnr[jidx+2];
623 jnrlistD = jjnr[jidx+3];
624 /* Sign of each element will be negative for non-real atoms.
625 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
626 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
628 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
629 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
630 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
631 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
632 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
633 j_coord_offsetA = DIM*jnrA;
634 j_coord_offsetB = DIM*jnrB;
635 j_coord_offsetC = DIM*jnrC;
636 j_coord_offsetD = DIM*jnrD;
638 /* load j atom coordinates */
639 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
640 x+j_coord_offsetC,x+j_coord_offsetD,
641 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
643 /* Calculate displacement vector */
644 dx00 = _mm_sub_ps(ix0,jx0);
645 dy00 = _mm_sub_ps(iy0,jy0);
646 dz00 = _mm_sub_ps(iz0,jz0);
647 dx01 = _mm_sub_ps(ix0,jx1);
648 dy01 = _mm_sub_ps(iy0,jy1);
649 dz01 = _mm_sub_ps(iz0,jz1);
650 dx02 = _mm_sub_ps(ix0,jx2);
651 dy02 = _mm_sub_ps(iy0,jy2);
652 dz02 = _mm_sub_ps(iz0,jz2);
653 dx10 = _mm_sub_ps(ix1,jx0);
654 dy10 = _mm_sub_ps(iy1,jy0);
655 dz10 = _mm_sub_ps(iz1,jz0);
656 dx11 = _mm_sub_ps(ix1,jx1);
657 dy11 = _mm_sub_ps(iy1,jy1);
658 dz11 = _mm_sub_ps(iz1,jz1);
659 dx12 = _mm_sub_ps(ix1,jx2);
660 dy12 = _mm_sub_ps(iy1,jy2);
661 dz12 = _mm_sub_ps(iz1,jz2);
662 dx20 = _mm_sub_ps(ix2,jx0);
663 dy20 = _mm_sub_ps(iy2,jy0);
664 dz20 = _mm_sub_ps(iz2,jz0);
665 dx21 = _mm_sub_ps(ix2,jx1);
666 dy21 = _mm_sub_ps(iy2,jy1);
667 dz21 = _mm_sub_ps(iz2,jz1);
668 dx22 = _mm_sub_ps(ix2,jx2);
669 dy22 = _mm_sub_ps(iy2,jy2);
670 dz22 = _mm_sub_ps(iz2,jz2);
672 /* Calculate squared distance and things based on it */
673 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
674 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
675 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
676 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
677 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
678 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
679 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
680 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
681 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
683 rinv00 = gmx_mm_invsqrt_ps(rsq00);
684 rinv01 = gmx_mm_invsqrt_ps(rsq01);
685 rinv02 = gmx_mm_invsqrt_ps(rsq02);
686 rinv10 = gmx_mm_invsqrt_ps(rsq10);
687 rinv11 = gmx_mm_invsqrt_ps(rsq11);
688 rinv12 = gmx_mm_invsqrt_ps(rsq12);
689 rinv20 = gmx_mm_invsqrt_ps(rsq20);
690 rinv21 = gmx_mm_invsqrt_ps(rsq21);
691 rinv22 = gmx_mm_invsqrt_ps(rsq22);
693 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
694 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
695 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
696 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
697 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
698 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
699 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
700 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
701 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
703 fjx0 = _mm_setzero_ps();
704 fjy0 = _mm_setzero_ps();
705 fjz0 = _mm_setzero_ps();
706 fjx1 = _mm_setzero_ps();
707 fjy1 = _mm_setzero_ps();
708 fjz1 = _mm_setzero_ps();
709 fjx2 = _mm_setzero_ps();
710 fjy2 = _mm_setzero_ps();
711 fjz2 = _mm_setzero_ps();
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 if (gmx_mm_any_lt(rsq00,rcutoff2))
720 /* REACTION-FIELD ELECTROSTATICS */
721 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
722 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
724 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
726 /* Update potential sum for this i atom from the interaction with this j atom. */
727 velec = _mm_and_ps(velec,cutoff_mask);
728 velec = _mm_andnot_ps(dummy_mask,velec);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_and_ps(fscal,cutoff_mask);
735 fscal = _mm_andnot_ps(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_ps(fscal,dx00);
739 ty = _mm_mul_ps(fscal,dy00);
740 tz = _mm_mul_ps(fscal,dz00);
742 /* Update vectorial force */
743 fix0 = _mm_add_ps(fix0,tx);
744 fiy0 = _mm_add_ps(fiy0,ty);
745 fiz0 = _mm_add_ps(fiz0,tz);
747 fjx0 = _mm_add_ps(fjx0,tx);
748 fjy0 = _mm_add_ps(fjy0,ty);
749 fjz0 = _mm_add_ps(fjz0,tz);
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
757 if (gmx_mm_any_lt(rsq01,rcutoff2))
760 /* REACTION-FIELD ELECTROSTATICS */
761 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
762 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
764 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm_and_ps(velec,cutoff_mask);
768 velec = _mm_andnot_ps(dummy_mask,velec);
769 velecsum = _mm_add_ps(velecsum,velec);
773 fscal = _mm_and_ps(fscal,cutoff_mask);
775 fscal = _mm_andnot_ps(dummy_mask,fscal);
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_ps(fscal,dx01);
779 ty = _mm_mul_ps(fscal,dy01);
780 tz = _mm_mul_ps(fscal,dz01);
782 /* Update vectorial force */
783 fix0 = _mm_add_ps(fix0,tx);
784 fiy0 = _mm_add_ps(fiy0,ty);
785 fiz0 = _mm_add_ps(fiz0,tz);
787 fjx1 = _mm_add_ps(fjx1,tx);
788 fjy1 = _mm_add_ps(fjy1,ty);
789 fjz1 = _mm_add_ps(fjz1,tz);
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 if (gmx_mm_any_lt(rsq02,rcutoff2))
800 /* REACTION-FIELD ELECTROSTATICS */
801 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
802 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
804 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
806 /* Update potential sum for this i atom from the interaction with this j atom. */
807 velec = _mm_and_ps(velec,cutoff_mask);
808 velec = _mm_andnot_ps(dummy_mask,velec);
809 velecsum = _mm_add_ps(velecsum,velec);
813 fscal = _mm_and_ps(fscal,cutoff_mask);
815 fscal = _mm_andnot_ps(dummy_mask,fscal);
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_ps(fscal,dx02);
819 ty = _mm_mul_ps(fscal,dy02);
820 tz = _mm_mul_ps(fscal,dz02);
822 /* Update vectorial force */
823 fix0 = _mm_add_ps(fix0,tx);
824 fiy0 = _mm_add_ps(fiy0,ty);
825 fiz0 = _mm_add_ps(fiz0,tz);
827 fjx2 = _mm_add_ps(fjx2,tx);
828 fjy2 = _mm_add_ps(fjy2,ty);
829 fjz2 = _mm_add_ps(fjz2,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 if (gmx_mm_any_lt(rsq10,rcutoff2))
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
842 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
844 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_and_ps(velec,cutoff_mask);
848 velec = _mm_andnot_ps(dummy_mask,velec);
849 velecsum = _mm_add_ps(velecsum,velec);
853 fscal = _mm_and_ps(fscal,cutoff_mask);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx10);
859 ty = _mm_mul_ps(fscal,dy10);
860 tz = _mm_mul_ps(fscal,dz10);
862 /* Update vectorial force */
863 fix1 = _mm_add_ps(fix1,tx);
864 fiy1 = _mm_add_ps(fiy1,ty);
865 fiz1 = _mm_add_ps(fiz1,tz);
867 fjx0 = _mm_add_ps(fjx0,tx);
868 fjy0 = _mm_add_ps(fjy0,ty);
869 fjz0 = _mm_add_ps(fjz0,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm_any_lt(rsq11,rcutoff2))
880 /* REACTION-FIELD ELECTROSTATICS */
881 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
882 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
884 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_and_ps(velec,cutoff_mask);
888 velec = _mm_andnot_ps(dummy_mask,velec);
889 velecsum = _mm_add_ps(velecsum,velec);
893 fscal = _mm_and_ps(fscal,cutoff_mask);
895 fscal = _mm_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_ps(fscal,dx11);
899 ty = _mm_mul_ps(fscal,dy11);
900 tz = _mm_mul_ps(fscal,dz11);
902 /* Update vectorial force */
903 fix1 = _mm_add_ps(fix1,tx);
904 fiy1 = _mm_add_ps(fiy1,ty);
905 fiz1 = _mm_add_ps(fiz1,tz);
907 fjx1 = _mm_add_ps(fjx1,tx);
908 fjy1 = _mm_add_ps(fjy1,ty);
909 fjz1 = _mm_add_ps(fjz1,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq12,rcutoff2))
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
922 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
924 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_ps(velec,cutoff_mask);
928 velec = _mm_andnot_ps(dummy_mask,velec);
929 velecsum = _mm_add_ps(velecsum,velec);
933 fscal = _mm_and_ps(fscal,cutoff_mask);
935 fscal = _mm_andnot_ps(dummy_mask,fscal);
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_ps(fscal,dx12);
939 ty = _mm_mul_ps(fscal,dy12);
940 tz = _mm_mul_ps(fscal,dz12);
942 /* Update vectorial force */
943 fix1 = _mm_add_ps(fix1,tx);
944 fiy1 = _mm_add_ps(fiy1,ty);
945 fiz1 = _mm_add_ps(fiz1,tz);
947 fjx2 = _mm_add_ps(fjx2,tx);
948 fjy2 = _mm_add_ps(fjy2,ty);
949 fjz2 = _mm_add_ps(fjz2,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq20,rcutoff2))
960 /* REACTION-FIELD ELECTROSTATICS */
961 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
962 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
964 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_and_ps(velec,cutoff_mask);
968 velec = _mm_andnot_ps(dummy_mask,velec);
969 velecsum = _mm_add_ps(velecsum,velec);
973 fscal = _mm_and_ps(fscal,cutoff_mask);
975 fscal = _mm_andnot_ps(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_ps(fscal,dx20);
979 ty = _mm_mul_ps(fscal,dy20);
980 tz = _mm_mul_ps(fscal,dz20);
982 /* Update vectorial force */
983 fix2 = _mm_add_ps(fix2,tx);
984 fiy2 = _mm_add_ps(fiy2,ty);
985 fiz2 = _mm_add_ps(fiz2,tz);
987 fjx0 = _mm_add_ps(fjx0,tx);
988 fjy0 = _mm_add_ps(fjy0,ty);
989 fjz0 = _mm_add_ps(fjz0,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm_any_lt(rsq21,rcutoff2))
1000 /* REACTION-FIELD ELECTROSTATICS */
1001 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1002 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1004 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm_and_ps(velec,cutoff_mask);
1008 velec = _mm_andnot_ps(dummy_mask,velec);
1009 velecsum = _mm_add_ps(velecsum,velec);
1013 fscal = _mm_and_ps(fscal,cutoff_mask);
1015 fscal = _mm_andnot_ps(dummy_mask,fscal);
1017 /* Calculate temporary vectorial force */
1018 tx = _mm_mul_ps(fscal,dx21);
1019 ty = _mm_mul_ps(fscal,dy21);
1020 tz = _mm_mul_ps(fscal,dz21);
1022 /* Update vectorial force */
1023 fix2 = _mm_add_ps(fix2,tx);
1024 fiy2 = _mm_add_ps(fiy2,ty);
1025 fiz2 = _mm_add_ps(fiz2,tz);
1027 fjx1 = _mm_add_ps(fjx1,tx);
1028 fjy1 = _mm_add_ps(fjy1,ty);
1029 fjz1 = _mm_add_ps(fjz1,tz);
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 if (gmx_mm_any_lt(rsq22,rcutoff2))
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1042 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1044 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_and_ps(velec,cutoff_mask);
1048 velec = _mm_andnot_ps(dummy_mask,velec);
1049 velecsum = _mm_add_ps(velecsum,velec);
1053 fscal = _mm_and_ps(fscal,cutoff_mask);
1055 fscal = _mm_andnot_ps(dummy_mask,fscal);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_ps(fscal,dx22);
1059 ty = _mm_mul_ps(fscal,dy22);
1060 tz = _mm_mul_ps(fscal,dz22);
1062 /* Update vectorial force */
1063 fix2 = _mm_add_ps(fix2,tx);
1064 fiy2 = _mm_add_ps(fiy2,ty);
1065 fiz2 = _mm_add_ps(fiz2,tz);
1067 fjx2 = _mm_add_ps(fjx2,tx);
1068 fjy2 = _mm_add_ps(fjy2,ty);
1069 fjz2 = _mm_add_ps(fjz2,tz);
1073 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1074 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1075 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1076 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1078 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1079 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1081 /* Inner loop uses 324 flops */
1084 /* End of innermost loop */
1086 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1087 f+i_coord_offset,fshift+i_shift_offset);
1090 /* Update potential energies */
1091 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1093 /* Increment number of inner iterations */
1094 inneriter += j_index_end - j_index_start;
1096 /* Outer loop uses 19 flops */
1099 /* Increment number of outer iterations */
1102 /* Update outer/inner flops */
1104 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1107 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single
1108 * Electrostatics interaction: ReactionField
1109 * VdW interaction: None
1110 * Geometry: Water3-Water3
1111 * Calculate force/pot: Force
1114 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single
1115 (t_nblist * gmx_restrict nlist,
1116 rvec * gmx_restrict xx,
1117 rvec * gmx_restrict ff,
1118 t_forcerec * gmx_restrict fr,
1119 t_mdatoms * gmx_restrict mdatoms,
1120 nb_kernel_data_t * gmx_restrict kernel_data,
1121 t_nrnb * gmx_restrict nrnb)
1123 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1124 * just 0 for non-waters.
1125 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1126 * jnr indices corresponding to data put in the four positions in the SIMD register.
1128 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1129 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1130 int jnrA,jnrB,jnrC,jnrD;
1131 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1132 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1133 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1134 real rcutoff_scalar;
1135 real *shiftvec,*fshift,*x,*f;
1136 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1137 real scratch[4*DIM];
1138 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1140 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1142 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1144 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1145 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1146 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1147 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1148 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1149 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1150 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1151 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1152 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1153 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1154 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1155 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1156 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1157 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1158 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1159 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1160 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1162 __m128 dummy_mask,cutoff_mask;
1163 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1164 __m128 one = _mm_set1_ps(1.0);
1165 __m128 two = _mm_set1_ps(2.0);
1171 jindex = nlist->jindex;
1173 shiftidx = nlist->shift;
1175 shiftvec = fr->shift_vec[0];
1176 fshift = fr->fshift[0];
1177 facel = _mm_set1_ps(fr->epsfac);
1178 charge = mdatoms->chargeA;
1179 krf = _mm_set1_ps(fr->ic->k_rf);
1180 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1181 crf = _mm_set1_ps(fr->ic->c_rf);
1183 /* Setup water-specific parameters */
1184 inr = nlist->iinr[0];
1185 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1186 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1187 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1189 jq0 = _mm_set1_ps(charge[inr+0]);
1190 jq1 = _mm_set1_ps(charge[inr+1]);
1191 jq2 = _mm_set1_ps(charge[inr+2]);
1192 qq00 = _mm_mul_ps(iq0,jq0);
1193 qq01 = _mm_mul_ps(iq0,jq1);
1194 qq02 = _mm_mul_ps(iq0,jq2);
1195 qq10 = _mm_mul_ps(iq1,jq0);
1196 qq11 = _mm_mul_ps(iq1,jq1);
1197 qq12 = _mm_mul_ps(iq1,jq2);
1198 qq20 = _mm_mul_ps(iq2,jq0);
1199 qq21 = _mm_mul_ps(iq2,jq1);
1200 qq22 = _mm_mul_ps(iq2,jq2);
1202 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1203 rcutoff_scalar = fr->rcoulomb;
1204 rcutoff = _mm_set1_ps(rcutoff_scalar);
1205 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1207 /* Avoid stupid compiler warnings */
1208 jnrA = jnrB = jnrC = jnrD = 0;
1209 j_coord_offsetA = 0;
1210 j_coord_offsetB = 0;
1211 j_coord_offsetC = 0;
1212 j_coord_offsetD = 0;
1217 for(iidx=0;iidx<4*DIM;iidx++)
1219 scratch[iidx] = 0.0;
1222 /* Start outer loop over neighborlists */
1223 for(iidx=0; iidx<nri; iidx++)
1225 /* Load shift vector for this list */
1226 i_shift_offset = DIM*shiftidx[iidx];
1228 /* Load limits for loop over neighbors */
1229 j_index_start = jindex[iidx];
1230 j_index_end = jindex[iidx+1];
1232 /* Get outer coordinate index */
1234 i_coord_offset = DIM*inr;
1236 /* Load i particle coords and add shift vector */
1237 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1238 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1240 fix0 = _mm_setzero_ps();
1241 fiy0 = _mm_setzero_ps();
1242 fiz0 = _mm_setzero_ps();
1243 fix1 = _mm_setzero_ps();
1244 fiy1 = _mm_setzero_ps();
1245 fiz1 = _mm_setzero_ps();
1246 fix2 = _mm_setzero_ps();
1247 fiy2 = _mm_setzero_ps();
1248 fiz2 = _mm_setzero_ps();
1250 /* Start inner kernel loop */
1251 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1254 /* Get j neighbor index, and coordinate index */
1256 jnrB = jjnr[jidx+1];
1257 jnrC = jjnr[jidx+2];
1258 jnrD = jjnr[jidx+3];
1259 j_coord_offsetA = DIM*jnrA;
1260 j_coord_offsetB = DIM*jnrB;
1261 j_coord_offsetC = DIM*jnrC;
1262 j_coord_offsetD = DIM*jnrD;
1264 /* load j atom coordinates */
1265 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1266 x+j_coord_offsetC,x+j_coord_offsetD,
1267 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1269 /* Calculate displacement vector */
1270 dx00 = _mm_sub_ps(ix0,jx0);
1271 dy00 = _mm_sub_ps(iy0,jy0);
1272 dz00 = _mm_sub_ps(iz0,jz0);
1273 dx01 = _mm_sub_ps(ix0,jx1);
1274 dy01 = _mm_sub_ps(iy0,jy1);
1275 dz01 = _mm_sub_ps(iz0,jz1);
1276 dx02 = _mm_sub_ps(ix0,jx2);
1277 dy02 = _mm_sub_ps(iy0,jy2);
1278 dz02 = _mm_sub_ps(iz0,jz2);
1279 dx10 = _mm_sub_ps(ix1,jx0);
1280 dy10 = _mm_sub_ps(iy1,jy0);
1281 dz10 = _mm_sub_ps(iz1,jz0);
1282 dx11 = _mm_sub_ps(ix1,jx1);
1283 dy11 = _mm_sub_ps(iy1,jy1);
1284 dz11 = _mm_sub_ps(iz1,jz1);
1285 dx12 = _mm_sub_ps(ix1,jx2);
1286 dy12 = _mm_sub_ps(iy1,jy2);
1287 dz12 = _mm_sub_ps(iz1,jz2);
1288 dx20 = _mm_sub_ps(ix2,jx0);
1289 dy20 = _mm_sub_ps(iy2,jy0);
1290 dz20 = _mm_sub_ps(iz2,jz0);
1291 dx21 = _mm_sub_ps(ix2,jx1);
1292 dy21 = _mm_sub_ps(iy2,jy1);
1293 dz21 = _mm_sub_ps(iz2,jz1);
1294 dx22 = _mm_sub_ps(ix2,jx2);
1295 dy22 = _mm_sub_ps(iy2,jy2);
1296 dz22 = _mm_sub_ps(iz2,jz2);
1298 /* Calculate squared distance and things based on it */
1299 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1300 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1301 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1302 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1303 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1304 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1305 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1306 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1307 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1309 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1310 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1311 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1312 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1313 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1314 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1315 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1316 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1317 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1319 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1320 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1321 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1322 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1323 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1324 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1325 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1326 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1327 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1329 fjx0 = _mm_setzero_ps();
1330 fjy0 = _mm_setzero_ps();
1331 fjz0 = _mm_setzero_ps();
1332 fjx1 = _mm_setzero_ps();
1333 fjy1 = _mm_setzero_ps();
1334 fjz1 = _mm_setzero_ps();
1335 fjx2 = _mm_setzero_ps();
1336 fjy2 = _mm_setzero_ps();
1337 fjz2 = _mm_setzero_ps();
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 if (gmx_mm_any_lt(rsq00,rcutoff2))
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1349 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1353 fscal = _mm_and_ps(fscal,cutoff_mask);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm_mul_ps(fscal,dx00);
1357 ty = _mm_mul_ps(fscal,dy00);
1358 tz = _mm_mul_ps(fscal,dz00);
1360 /* Update vectorial force */
1361 fix0 = _mm_add_ps(fix0,tx);
1362 fiy0 = _mm_add_ps(fiy0,ty);
1363 fiz0 = _mm_add_ps(fiz0,tz);
1365 fjx0 = _mm_add_ps(fjx0,tx);
1366 fjy0 = _mm_add_ps(fjy0,ty);
1367 fjz0 = _mm_add_ps(fjz0,tz);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 if (gmx_mm_any_lt(rsq01,rcutoff2))
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1381 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1385 fscal = _mm_and_ps(fscal,cutoff_mask);
1387 /* Calculate temporary vectorial force */
1388 tx = _mm_mul_ps(fscal,dx01);
1389 ty = _mm_mul_ps(fscal,dy01);
1390 tz = _mm_mul_ps(fscal,dz01);
1392 /* Update vectorial force */
1393 fix0 = _mm_add_ps(fix0,tx);
1394 fiy0 = _mm_add_ps(fiy0,ty);
1395 fiz0 = _mm_add_ps(fiz0,tz);
1397 fjx1 = _mm_add_ps(fjx1,tx);
1398 fjy1 = _mm_add_ps(fjy1,ty);
1399 fjz1 = _mm_add_ps(fjz1,tz);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 if (gmx_mm_any_lt(rsq02,rcutoff2))
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1413 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1417 fscal = _mm_and_ps(fscal,cutoff_mask);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm_mul_ps(fscal,dx02);
1421 ty = _mm_mul_ps(fscal,dy02);
1422 tz = _mm_mul_ps(fscal,dz02);
1424 /* Update vectorial force */
1425 fix0 = _mm_add_ps(fix0,tx);
1426 fiy0 = _mm_add_ps(fiy0,ty);
1427 fiz0 = _mm_add_ps(fiz0,tz);
1429 fjx2 = _mm_add_ps(fjx2,tx);
1430 fjy2 = _mm_add_ps(fjy2,ty);
1431 fjz2 = _mm_add_ps(fjz2,tz);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 if (gmx_mm_any_lt(rsq10,rcutoff2))
1442 /* REACTION-FIELD ELECTROSTATICS */
1443 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1445 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1449 fscal = _mm_and_ps(fscal,cutoff_mask);
1451 /* Calculate temporary vectorial force */
1452 tx = _mm_mul_ps(fscal,dx10);
1453 ty = _mm_mul_ps(fscal,dy10);
1454 tz = _mm_mul_ps(fscal,dz10);
1456 /* Update vectorial force */
1457 fix1 = _mm_add_ps(fix1,tx);
1458 fiy1 = _mm_add_ps(fiy1,ty);
1459 fiz1 = _mm_add_ps(fiz1,tz);
1461 fjx0 = _mm_add_ps(fjx0,tx);
1462 fjy0 = _mm_add_ps(fjy0,ty);
1463 fjz0 = _mm_add_ps(fjz0,tz);
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 if (gmx_mm_any_lt(rsq11,rcutoff2))
1474 /* REACTION-FIELD ELECTROSTATICS */
1475 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1477 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1481 fscal = _mm_and_ps(fscal,cutoff_mask);
1483 /* Calculate temporary vectorial force */
1484 tx = _mm_mul_ps(fscal,dx11);
1485 ty = _mm_mul_ps(fscal,dy11);
1486 tz = _mm_mul_ps(fscal,dz11);
1488 /* Update vectorial force */
1489 fix1 = _mm_add_ps(fix1,tx);
1490 fiy1 = _mm_add_ps(fiy1,ty);
1491 fiz1 = _mm_add_ps(fiz1,tz);
1493 fjx1 = _mm_add_ps(fjx1,tx);
1494 fjy1 = _mm_add_ps(fjy1,ty);
1495 fjz1 = _mm_add_ps(fjz1,tz);
1499 /**************************
1500 * CALCULATE INTERACTIONS *
1501 **************************/
1503 if (gmx_mm_any_lt(rsq12,rcutoff2))
1506 /* REACTION-FIELD ELECTROSTATICS */
1507 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1509 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1513 fscal = _mm_and_ps(fscal,cutoff_mask);
1515 /* Calculate temporary vectorial force */
1516 tx = _mm_mul_ps(fscal,dx12);
1517 ty = _mm_mul_ps(fscal,dy12);
1518 tz = _mm_mul_ps(fscal,dz12);
1520 /* Update vectorial force */
1521 fix1 = _mm_add_ps(fix1,tx);
1522 fiy1 = _mm_add_ps(fiy1,ty);
1523 fiz1 = _mm_add_ps(fiz1,tz);
1525 fjx2 = _mm_add_ps(fjx2,tx);
1526 fjy2 = _mm_add_ps(fjy2,ty);
1527 fjz2 = _mm_add_ps(fjz2,tz);
1531 /**************************
1532 * CALCULATE INTERACTIONS *
1533 **************************/
1535 if (gmx_mm_any_lt(rsq20,rcutoff2))
1538 /* REACTION-FIELD ELECTROSTATICS */
1539 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1541 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1545 fscal = _mm_and_ps(fscal,cutoff_mask);
1547 /* Calculate temporary vectorial force */
1548 tx = _mm_mul_ps(fscal,dx20);
1549 ty = _mm_mul_ps(fscal,dy20);
1550 tz = _mm_mul_ps(fscal,dz20);
1552 /* Update vectorial force */
1553 fix2 = _mm_add_ps(fix2,tx);
1554 fiy2 = _mm_add_ps(fiy2,ty);
1555 fiz2 = _mm_add_ps(fiz2,tz);
1557 fjx0 = _mm_add_ps(fjx0,tx);
1558 fjy0 = _mm_add_ps(fjy0,ty);
1559 fjz0 = _mm_add_ps(fjz0,tz);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 if (gmx_mm_any_lt(rsq21,rcutoff2))
1570 /* REACTION-FIELD ELECTROSTATICS */
1571 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1573 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1577 fscal = _mm_and_ps(fscal,cutoff_mask);
1579 /* Calculate temporary vectorial force */
1580 tx = _mm_mul_ps(fscal,dx21);
1581 ty = _mm_mul_ps(fscal,dy21);
1582 tz = _mm_mul_ps(fscal,dz21);
1584 /* Update vectorial force */
1585 fix2 = _mm_add_ps(fix2,tx);
1586 fiy2 = _mm_add_ps(fiy2,ty);
1587 fiz2 = _mm_add_ps(fiz2,tz);
1589 fjx1 = _mm_add_ps(fjx1,tx);
1590 fjy1 = _mm_add_ps(fjy1,ty);
1591 fjz1 = _mm_add_ps(fjz1,tz);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 if (gmx_mm_any_lt(rsq22,rcutoff2))
1602 /* REACTION-FIELD ELECTROSTATICS */
1603 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1605 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1609 fscal = _mm_and_ps(fscal,cutoff_mask);
1611 /* Calculate temporary vectorial force */
1612 tx = _mm_mul_ps(fscal,dx22);
1613 ty = _mm_mul_ps(fscal,dy22);
1614 tz = _mm_mul_ps(fscal,dz22);
1616 /* Update vectorial force */
1617 fix2 = _mm_add_ps(fix2,tx);
1618 fiy2 = _mm_add_ps(fiy2,ty);
1619 fiz2 = _mm_add_ps(fiz2,tz);
1621 fjx2 = _mm_add_ps(fjx2,tx);
1622 fjy2 = _mm_add_ps(fjy2,ty);
1623 fjz2 = _mm_add_ps(fjz2,tz);
1627 fjptrA = f+j_coord_offsetA;
1628 fjptrB = f+j_coord_offsetB;
1629 fjptrC = f+j_coord_offsetC;
1630 fjptrD = f+j_coord_offsetD;
1632 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1633 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1635 /* Inner loop uses 270 flops */
1638 if(jidx<j_index_end)
1641 /* Get j neighbor index, and coordinate index */
1642 jnrlistA = jjnr[jidx];
1643 jnrlistB = jjnr[jidx+1];
1644 jnrlistC = jjnr[jidx+2];
1645 jnrlistD = jjnr[jidx+3];
1646 /* Sign of each element will be negative for non-real atoms.
1647 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1648 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1650 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1651 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1652 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1653 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1654 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1655 j_coord_offsetA = DIM*jnrA;
1656 j_coord_offsetB = DIM*jnrB;
1657 j_coord_offsetC = DIM*jnrC;
1658 j_coord_offsetD = DIM*jnrD;
1660 /* load j atom coordinates */
1661 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1662 x+j_coord_offsetC,x+j_coord_offsetD,
1663 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1665 /* Calculate displacement vector */
1666 dx00 = _mm_sub_ps(ix0,jx0);
1667 dy00 = _mm_sub_ps(iy0,jy0);
1668 dz00 = _mm_sub_ps(iz0,jz0);
1669 dx01 = _mm_sub_ps(ix0,jx1);
1670 dy01 = _mm_sub_ps(iy0,jy1);
1671 dz01 = _mm_sub_ps(iz0,jz1);
1672 dx02 = _mm_sub_ps(ix0,jx2);
1673 dy02 = _mm_sub_ps(iy0,jy2);
1674 dz02 = _mm_sub_ps(iz0,jz2);
1675 dx10 = _mm_sub_ps(ix1,jx0);
1676 dy10 = _mm_sub_ps(iy1,jy0);
1677 dz10 = _mm_sub_ps(iz1,jz0);
1678 dx11 = _mm_sub_ps(ix1,jx1);
1679 dy11 = _mm_sub_ps(iy1,jy1);
1680 dz11 = _mm_sub_ps(iz1,jz1);
1681 dx12 = _mm_sub_ps(ix1,jx2);
1682 dy12 = _mm_sub_ps(iy1,jy2);
1683 dz12 = _mm_sub_ps(iz1,jz2);
1684 dx20 = _mm_sub_ps(ix2,jx0);
1685 dy20 = _mm_sub_ps(iy2,jy0);
1686 dz20 = _mm_sub_ps(iz2,jz0);
1687 dx21 = _mm_sub_ps(ix2,jx1);
1688 dy21 = _mm_sub_ps(iy2,jy1);
1689 dz21 = _mm_sub_ps(iz2,jz1);
1690 dx22 = _mm_sub_ps(ix2,jx2);
1691 dy22 = _mm_sub_ps(iy2,jy2);
1692 dz22 = _mm_sub_ps(iz2,jz2);
1694 /* Calculate squared distance and things based on it */
1695 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1696 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1697 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1698 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1699 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1700 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1701 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1702 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1703 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1705 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1706 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1707 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1708 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1709 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1710 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1711 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1712 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1713 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1715 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1716 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1717 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1718 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1719 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1720 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1721 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1722 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1723 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1725 fjx0 = _mm_setzero_ps();
1726 fjy0 = _mm_setzero_ps();
1727 fjz0 = _mm_setzero_ps();
1728 fjx1 = _mm_setzero_ps();
1729 fjy1 = _mm_setzero_ps();
1730 fjz1 = _mm_setzero_ps();
1731 fjx2 = _mm_setzero_ps();
1732 fjy2 = _mm_setzero_ps();
1733 fjz2 = _mm_setzero_ps();
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 if (gmx_mm_any_lt(rsq00,rcutoff2))
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1745 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1749 fscal = _mm_and_ps(fscal,cutoff_mask);
1751 fscal = _mm_andnot_ps(dummy_mask,fscal);
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_ps(fscal,dx00);
1755 ty = _mm_mul_ps(fscal,dy00);
1756 tz = _mm_mul_ps(fscal,dz00);
1758 /* Update vectorial force */
1759 fix0 = _mm_add_ps(fix0,tx);
1760 fiy0 = _mm_add_ps(fiy0,ty);
1761 fiz0 = _mm_add_ps(fiz0,tz);
1763 fjx0 = _mm_add_ps(fjx0,tx);
1764 fjy0 = _mm_add_ps(fjy0,ty);
1765 fjz0 = _mm_add_ps(fjz0,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 if (gmx_mm_any_lt(rsq01,rcutoff2))
1776 /* REACTION-FIELD ELECTROSTATICS */
1777 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1779 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1783 fscal = _mm_and_ps(fscal,cutoff_mask);
1785 fscal = _mm_andnot_ps(dummy_mask,fscal);
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_ps(fscal,dx01);
1789 ty = _mm_mul_ps(fscal,dy01);
1790 tz = _mm_mul_ps(fscal,dz01);
1792 /* Update vectorial force */
1793 fix0 = _mm_add_ps(fix0,tx);
1794 fiy0 = _mm_add_ps(fiy0,ty);
1795 fiz0 = _mm_add_ps(fiz0,tz);
1797 fjx1 = _mm_add_ps(fjx1,tx);
1798 fjy1 = _mm_add_ps(fjy1,ty);
1799 fjz1 = _mm_add_ps(fjz1,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 if (gmx_mm_any_lt(rsq02,rcutoff2))
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1813 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1817 fscal = _mm_and_ps(fscal,cutoff_mask);
1819 fscal = _mm_andnot_ps(dummy_mask,fscal);
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_ps(fscal,dx02);
1823 ty = _mm_mul_ps(fscal,dy02);
1824 tz = _mm_mul_ps(fscal,dz02);
1826 /* Update vectorial force */
1827 fix0 = _mm_add_ps(fix0,tx);
1828 fiy0 = _mm_add_ps(fiy0,ty);
1829 fiz0 = _mm_add_ps(fiz0,tz);
1831 fjx2 = _mm_add_ps(fjx2,tx);
1832 fjy2 = _mm_add_ps(fjy2,ty);
1833 fjz2 = _mm_add_ps(fjz2,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq10,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1847 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1851 fscal = _mm_and_ps(fscal,cutoff_mask);
1853 fscal = _mm_andnot_ps(dummy_mask,fscal);
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_ps(fscal,dx10);
1857 ty = _mm_mul_ps(fscal,dy10);
1858 tz = _mm_mul_ps(fscal,dz10);
1860 /* Update vectorial force */
1861 fix1 = _mm_add_ps(fix1,tx);
1862 fiy1 = _mm_add_ps(fiy1,ty);
1863 fiz1 = _mm_add_ps(fiz1,tz);
1865 fjx0 = _mm_add_ps(fjx0,tx);
1866 fjy0 = _mm_add_ps(fjy0,ty);
1867 fjz0 = _mm_add_ps(fjz0,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq11,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1881 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1885 fscal = _mm_and_ps(fscal,cutoff_mask);
1887 fscal = _mm_andnot_ps(dummy_mask,fscal);
1889 /* Calculate temporary vectorial force */
1890 tx = _mm_mul_ps(fscal,dx11);
1891 ty = _mm_mul_ps(fscal,dy11);
1892 tz = _mm_mul_ps(fscal,dz11);
1894 /* Update vectorial force */
1895 fix1 = _mm_add_ps(fix1,tx);
1896 fiy1 = _mm_add_ps(fiy1,ty);
1897 fiz1 = _mm_add_ps(fiz1,tz);
1899 fjx1 = _mm_add_ps(fjx1,tx);
1900 fjy1 = _mm_add_ps(fjy1,ty);
1901 fjz1 = _mm_add_ps(fjz1,tz);
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 if (gmx_mm_any_lt(rsq12,rcutoff2))
1912 /* REACTION-FIELD ELECTROSTATICS */
1913 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1915 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1919 fscal = _mm_and_ps(fscal,cutoff_mask);
1921 fscal = _mm_andnot_ps(dummy_mask,fscal);
1923 /* Calculate temporary vectorial force */
1924 tx = _mm_mul_ps(fscal,dx12);
1925 ty = _mm_mul_ps(fscal,dy12);
1926 tz = _mm_mul_ps(fscal,dz12);
1928 /* Update vectorial force */
1929 fix1 = _mm_add_ps(fix1,tx);
1930 fiy1 = _mm_add_ps(fiy1,ty);
1931 fiz1 = _mm_add_ps(fiz1,tz);
1933 fjx2 = _mm_add_ps(fjx2,tx);
1934 fjy2 = _mm_add_ps(fjy2,ty);
1935 fjz2 = _mm_add_ps(fjz2,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 if (gmx_mm_any_lt(rsq20,rcutoff2))
1946 /* REACTION-FIELD ELECTROSTATICS */
1947 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1949 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1953 fscal = _mm_and_ps(fscal,cutoff_mask);
1955 fscal = _mm_andnot_ps(dummy_mask,fscal);
1957 /* Calculate temporary vectorial force */
1958 tx = _mm_mul_ps(fscal,dx20);
1959 ty = _mm_mul_ps(fscal,dy20);
1960 tz = _mm_mul_ps(fscal,dz20);
1962 /* Update vectorial force */
1963 fix2 = _mm_add_ps(fix2,tx);
1964 fiy2 = _mm_add_ps(fiy2,ty);
1965 fiz2 = _mm_add_ps(fiz2,tz);
1967 fjx0 = _mm_add_ps(fjx0,tx);
1968 fjy0 = _mm_add_ps(fjy0,ty);
1969 fjz0 = _mm_add_ps(fjz0,tz);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 if (gmx_mm_any_lt(rsq21,rcutoff2))
1980 /* REACTION-FIELD ELECTROSTATICS */
1981 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1983 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1987 fscal = _mm_and_ps(fscal,cutoff_mask);
1989 fscal = _mm_andnot_ps(dummy_mask,fscal);
1991 /* Calculate temporary vectorial force */
1992 tx = _mm_mul_ps(fscal,dx21);
1993 ty = _mm_mul_ps(fscal,dy21);
1994 tz = _mm_mul_ps(fscal,dz21);
1996 /* Update vectorial force */
1997 fix2 = _mm_add_ps(fix2,tx);
1998 fiy2 = _mm_add_ps(fiy2,ty);
1999 fiz2 = _mm_add_ps(fiz2,tz);
2001 fjx1 = _mm_add_ps(fjx1,tx);
2002 fjy1 = _mm_add_ps(fjy1,ty);
2003 fjz1 = _mm_add_ps(fjz1,tz);
2007 /**************************
2008 * CALCULATE INTERACTIONS *
2009 **************************/
2011 if (gmx_mm_any_lt(rsq22,rcutoff2))
2014 /* REACTION-FIELD ELECTROSTATICS */
2015 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2017 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2021 fscal = _mm_and_ps(fscal,cutoff_mask);
2023 fscal = _mm_andnot_ps(dummy_mask,fscal);
2025 /* Calculate temporary vectorial force */
2026 tx = _mm_mul_ps(fscal,dx22);
2027 ty = _mm_mul_ps(fscal,dy22);
2028 tz = _mm_mul_ps(fscal,dz22);
2030 /* Update vectorial force */
2031 fix2 = _mm_add_ps(fix2,tx);
2032 fiy2 = _mm_add_ps(fiy2,ty);
2033 fiz2 = _mm_add_ps(fiz2,tz);
2035 fjx2 = _mm_add_ps(fjx2,tx);
2036 fjy2 = _mm_add_ps(fjy2,ty);
2037 fjz2 = _mm_add_ps(fjz2,tz);
2041 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2042 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2043 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2044 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2046 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2047 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2049 /* Inner loop uses 270 flops */
2052 /* End of innermost loop */
2054 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2055 f+i_coord_offset,fshift+i_shift_offset);
2057 /* Increment number of inner iterations */
2058 inneriter += j_index_end - j_index_start;
2060 /* Outer loop uses 18 flops */
2063 /* Increment number of outer iterations */
2066 /* Update outer/inner flops */
2068 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);