2 * Note: this file was generated by the Gromacs sse4_1_double 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_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx1A,vdwjidx1B;
73 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
74 int vdwjidx2A,vdwjidx2B;
75 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
76 int vdwjidx3A,vdwjidx3B;
77 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
78 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
79 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
80 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
81 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
82 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
83 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
84 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
85 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
86 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
89 __m128d dummy_mask,cutoff_mask;
90 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
91 __m128d one = _mm_set1_pd(1.0);
92 __m128d two = _mm_set1_pd(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm_set1_pd(fr->epsfac);
105 charge = mdatoms->chargeA;
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
110 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
111 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
113 jq1 = _mm_set1_pd(charge[inr+1]);
114 jq2 = _mm_set1_pd(charge[inr+2]);
115 jq3 = _mm_set1_pd(charge[inr+3]);
116 qq11 = _mm_mul_pd(iq1,jq1);
117 qq12 = _mm_mul_pd(iq1,jq2);
118 qq13 = _mm_mul_pd(iq1,jq3);
119 qq21 = _mm_mul_pd(iq2,jq1);
120 qq22 = _mm_mul_pd(iq2,jq2);
121 qq23 = _mm_mul_pd(iq2,jq3);
122 qq31 = _mm_mul_pd(iq3,jq1);
123 qq32 = _mm_mul_pd(iq3,jq2);
124 qq33 = _mm_mul_pd(iq3,jq3);
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
150 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
152 fix1 = _mm_setzero_pd();
153 fiy1 = _mm_setzero_pd();
154 fiz1 = _mm_setzero_pd();
155 fix2 = _mm_setzero_pd();
156 fiy2 = _mm_setzero_pd();
157 fiz2 = _mm_setzero_pd();
158 fix3 = _mm_setzero_pd();
159 fiy3 = _mm_setzero_pd();
160 fiz3 = _mm_setzero_pd();
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
165 /* Start inner kernel loop */
166 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
169 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
175 /* load j atom coordinates */
176 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
177 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
179 /* Calculate displacement vector */
180 dx11 = _mm_sub_pd(ix1,jx1);
181 dy11 = _mm_sub_pd(iy1,jy1);
182 dz11 = _mm_sub_pd(iz1,jz1);
183 dx12 = _mm_sub_pd(ix1,jx2);
184 dy12 = _mm_sub_pd(iy1,jy2);
185 dz12 = _mm_sub_pd(iz1,jz2);
186 dx13 = _mm_sub_pd(ix1,jx3);
187 dy13 = _mm_sub_pd(iy1,jy3);
188 dz13 = _mm_sub_pd(iz1,jz3);
189 dx21 = _mm_sub_pd(ix2,jx1);
190 dy21 = _mm_sub_pd(iy2,jy1);
191 dz21 = _mm_sub_pd(iz2,jz1);
192 dx22 = _mm_sub_pd(ix2,jx2);
193 dy22 = _mm_sub_pd(iy2,jy2);
194 dz22 = _mm_sub_pd(iz2,jz2);
195 dx23 = _mm_sub_pd(ix2,jx3);
196 dy23 = _mm_sub_pd(iy2,jy3);
197 dz23 = _mm_sub_pd(iz2,jz3);
198 dx31 = _mm_sub_pd(ix3,jx1);
199 dy31 = _mm_sub_pd(iy3,jy1);
200 dz31 = _mm_sub_pd(iz3,jz1);
201 dx32 = _mm_sub_pd(ix3,jx2);
202 dy32 = _mm_sub_pd(iy3,jy2);
203 dz32 = _mm_sub_pd(iz3,jz2);
204 dx33 = _mm_sub_pd(ix3,jx3);
205 dy33 = _mm_sub_pd(iy3,jy3);
206 dz33 = _mm_sub_pd(iz3,jz3);
208 /* Calculate squared distance and things based on it */
209 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
210 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
211 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
212 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
213 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
214 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
215 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
216 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
217 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
219 rinv11 = gmx_mm_invsqrt_pd(rsq11);
220 rinv12 = gmx_mm_invsqrt_pd(rsq12);
221 rinv13 = gmx_mm_invsqrt_pd(rsq13);
222 rinv21 = gmx_mm_invsqrt_pd(rsq21);
223 rinv22 = gmx_mm_invsqrt_pd(rsq22);
224 rinv23 = gmx_mm_invsqrt_pd(rsq23);
225 rinv31 = gmx_mm_invsqrt_pd(rsq31);
226 rinv32 = gmx_mm_invsqrt_pd(rsq32);
227 rinv33 = gmx_mm_invsqrt_pd(rsq33);
229 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
230 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
231 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
232 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
233 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
234 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
235 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
236 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
237 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
239 fjx1 = _mm_setzero_pd();
240 fjy1 = _mm_setzero_pd();
241 fjz1 = _mm_setzero_pd();
242 fjx2 = _mm_setzero_pd();
243 fjy2 = _mm_setzero_pd();
244 fjz2 = _mm_setzero_pd();
245 fjx3 = _mm_setzero_pd();
246 fjy3 = _mm_setzero_pd();
247 fjz3 = _mm_setzero_pd();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 /* COULOMB ELECTROSTATICS */
254 velec = _mm_mul_pd(qq11,rinv11);
255 felec = _mm_mul_pd(velec,rinvsq11);
257 /* Update potential sum for this i atom from the interaction with this j atom. */
258 velecsum = _mm_add_pd(velecsum,velec);
262 /* Calculate temporary vectorial force */
263 tx = _mm_mul_pd(fscal,dx11);
264 ty = _mm_mul_pd(fscal,dy11);
265 tz = _mm_mul_pd(fscal,dz11);
267 /* Update vectorial force */
268 fix1 = _mm_add_pd(fix1,tx);
269 fiy1 = _mm_add_pd(fiy1,ty);
270 fiz1 = _mm_add_pd(fiz1,tz);
272 fjx1 = _mm_add_pd(fjx1,tx);
273 fjy1 = _mm_add_pd(fjy1,ty);
274 fjz1 = _mm_add_pd(fjz1,tz);
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 /* COULOMB ELECTROSTATICS */
281 velec = _mm_mul_pd(qq12,rinv12);
282 felec = _mm_mul_pd(velec,rinvsq12);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velecsum = _mm_add_pd(velecsum,velec);
289 /* Calculate temporary vectorial force */
290 tx = _mm_mul_pd(fscal,dx12);
291 ty = _mm_mul_pd(fscal,dy12);
292 tz = _mm_mul_pd(fscal,dz12);
294 /* Update vectorial force */
295 fix1 = _mm_add_pd(fix1,tx);
296 fiy1 = _mm_add_pd(fiy1,ty);
297 fiz1 = _mm_add_pd(fiz1,tz);
299 fjx2 = _mm_add_pd(fjx2,tx);
300 fjy2 = _mm_add_pd(fjy2,ty);
301 fjz2 = _mm_add_pd(fjz2,tz);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 /* COULOMB ELECTROSTATICS */
308 velec = _mm_mul_pd(qq13,rinv13);
309 felec = _mm_mul_pd(velec,rinvsq13);
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velecsum = _mm_add_pd(velecsum,velec);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_pd(fscal,dx13);
318 ty = _mm_mul_pd(fscal,dy13);
319 tz = _mm_mul_pd(fscal,dz13);
321 /* Update vectorial force */
322 fix1 = _mm_add_pd(fix1,tx);
323 fiy1 = _mm_add_pd(fiy1,ty);
324 fiz1 = _mm_add_pd(fiz1,tz);
326 fjx3 = _mm_add_pd(fjx3,tx);
327 fjy3 = _mm_add_pd(fjy3,ty);
328 fjz3 = _mm_add_pd(fjz3,tz);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* COULOMB ELECTROSTATICS */
335 velec = _mm_mul_pd(qq21,rinv21);
336 felec = _mm_mul_pd(velec,rinvsq21);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm_add_pd(velecsum,velec);
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_pd(fscal,dx21);
345 ty = _mm_mul_pd(fscal,dy21);
346 tz = _mm_mul_pd(fscal,dz21);
348 /* Update vectorial force */
349 fix2 = _mm_add_pd(fix2,tx);
350 fiy2 = _mm_add_pd(fiy2,ty);
351 fiz2 = _mm_add_pd(fiz2,tz);
353 fjx1 = _mm_add_pd(fjx1,tx);
354 fjy1 = _mm_add_pd(fjy1,ty);
355 fjz1 = _mm_add_pd(fjz1,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 /* COULOMB ELECTROSTATICS */
362 velec = _mm_mul_pd(qq22,rinv22);
363 felec = _mm_mul_pd(velec,rinvsq22);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_pd(velecsum,velec);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx22);
372 ty = _mm_mul_pd(fscal,dy22);
373 tz = _mm_mul_pd(fscal,dz22);
375 /* Update vectorial force */
376 fix2 = _mm_add_pd(fix2,tx);
377 fiy2 = _mm_add_pd(fiy2,ty);
378 fiz2 = _mm_add_pd(fiz2,tz);
380 fjx2 = _mm_add_pd(fjx2,tx);
381 fjy2 = _mm_add_pd(fjy2,ty);
382 fjz2 = _mm_add_pd(fjz2,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 /* COULOMB ELECTROSTATICS */
389 velec = _mm_mul_pd(qq23,rinv23);
390 felec = _mm_mul_pd(velec,rinvsq23);
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_pd(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_pd(fscal,dx23);
399 ty = _mm_mul_pd(fscal,dy23);
400 tz = _mm_mul_pd(fscal,dz23);
402 /* Update vectorial force */
403 fix2 = _mm_add_pd(fix2,tx);
404 fiy2 = _mm_add_pd(fiy2,ty);
405 fiz2 = _mm_add_pd(fiz2,tz);
407 fjx3 = _mm_add_pd(fjx3,tx);
408 fjy3 = _mm_add_pd(fjy3,ty);
409 fjz3 = _mm_add_pd(fjz3,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 /* COULOMB ELECTROSTATICS */
416 velec = _mm_mul_pd(qq31,rinv31);
417 felec = _mm_mul_pd(velec,rinvsq31);
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velecsum = _mm_add_pd(velecsum,velec);
424 /* Calculate temporary vectorial force */
425 tx = _mm_mul_pd(fscal,dx31);
426 ty = _mm_mul_pd(fscal,dy31);
427 tz = _mm_mul_pd(fscal,dz31);
429 /* Update vectorial force */
430 fix3 = _mm_add_pd(fix3,tx);
431 fiy3 = _mm_add_pd(fiy3,ty);
432 fiz3 = _mm_add_pd(fiz3,tz);
434 fjx1 = _mm_add_pd(fjx1,tx);
435 fjy1 = _mm_add_pd(fjy1,ty);
436 fjz1 = _mm_add_pd(fjz1,tz);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 /* COULOMB ELECTROSTATICS */
443 velec = _mm_mul_pd(qq32,rinv32);
444 felec = _mm_mul_pd(velec,rinvsq32);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velecsum = _mm_add_pd(velecsum,velec);
451 /* Calculate temporary vectorial force */
452 tx = _mm_mul_pd(fscal,dx32);
453 ty = _mm_mul_pd(fscal,dy32);
454 tz = _mm_mul_pd(fscal,dz32);
456 /* Update vectorial force */
457 fix3 = _mm_add_pd(fix3,tx);
458 fiy3 = _mm_add_pd(fiy3,ty);
459 fiz3 = _mm_add_pd(fiz3,tz);
461 fjx2 = _mm_add_pd(fjx2,tx);
462 fjy2 = _mm_add_pd(fjy2,ty);
463 fjz2 = _mm_add_pd(fjz2,tz);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 /* COULOMB ELECTROSTATICS */
470 velec = _mm_mul_pd(qq33,rinv33);
471 felec = _mm_mul_pd(velec,rinvsq33);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _mm_add_pd(velecsum,velec);
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_pd(fscal,dx33);
480 ty = _mm_mul_pd(fscal,dy33);
481 tz = _mm_mul_pd(fscal,dz33);
483 /* Update vectorial force */
484 fix3 = _mm_add_pd(fix3,tx);
485 fiy3 = _mm_add_pd(fiy3,ty);
486 fiz3 = _mm_add_pd(fiz3,tz);
488 fjx3 = _mm_add_pd(fjx3,tx);
489 fjy3 = _mm_add_pd(fjy3,ty);
490 fjz3 = _mm_add_pd(fjz3,tz);
492 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
494 /* Inner loop uses 252 flops */
501 j_coord_offsetA = DIM*jnrA;
503 /* load j atom coordinates */
504 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
505 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
507 /* Calculate displacement vector */
508 dx11 = _mm_sub_pd(ix1,jx1);
509 dy11 = _mm_sub_pd(iy1,jy1);
510 dz11 = _mm_sub_pd(iz1,jz1);
511 dx12 = _mm_sub_pd(ix1,jx2);
512 dy12 = _mm_sub_pd(iy1,jy2);
513 dz12 = _mm_sub_pd(iz1,jz2);
514 dx13 = _mm_sub_pd(ix1,jx3);
515 dy13 = _mm_sub_pd(iy1,jy3);
516 dz13 = _mm_sub_pd(iz1,jz3);
517 dx21 = _mm_sub_pd(ix2,jx1);
518 dy21 = _mm_sub_pd(iy2,jy1);
519 dz21 = _mm_sub_pd(iz2,jz1);
520 dx22 = _mm_sub_pd(ix2,jx2);
521 dy22 = _mm_sub_pd(iy2,jy2);
522 dz22 = _mm_sub_pd(iz2,jz2);
523 dx23 = _mm_sub_pd(ix2,jx3);
524 dy23 = _mm_sub_pd(iy2,jy3);
525 dz23 = _mm_sub_pd(iz2,jz3);
526 dx31 = _mm_sub_pd(ix3,jx1);
527 dy31 = _mm_sub_pd(iy3,jy1);
528 dz31 = _mm_sub_pd(iz3,jz1);
529 dx32 = _mm_sub_pd(ix3,jx2);
530 dy32 = _mm_sub_pd(iy3,jy2);
531 dz32 = _mm_sub_pd(iz3,jz2);
532 dx33 = _mm_sub_pd(ix3,jx3);
533 dy33 = _mm_sub_pd(iy3,jy3);
534 dz33 = _mm_sub_pd(iz3,jz3);
536 /* Calculate squared distance and things based on it */
537 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
538 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
539 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
540 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
541 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
542 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
543 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
544 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
545 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
547 rinv11 = gmx_mm_invsqrt_pd(rsq11);
548 rinv12 = gmx_mm_invsqrt_pd(rsq12);
549 rinv13 = gmx_mm_invsqrt_pd(rsq13);
550 rinv21 = gmx_mm_invsqrt_pd(rsq21);
551 rinv22 = gmx_mm_invsqrt_pd(rsq22);
552 rinv23 = gmx_mm_invsqrt_pd(rsq23);
553 rinv31 = gmx_mm_invsqrt_pd(rsq31);
554 rinv32 = gmx_mm_invsqrt_pd(rsq32);
555 rinv33 = gmx_mm_invsqrt_pd(rsq33);
557 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
558 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
559 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
560 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
561 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
562 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
563 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
564 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
565 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
567 fjx1 = _mm_setzero_pd();
568 fjy1 = _mm_setzero_pd();
569 fjz1 = _mm_setzero_pd();
570 fjx2 = _mm_setzero_pd();
571 fjy2 = _mm_setzero_pd();
572 fjz2 = _mm_setzero_pd();
573 fjx3 = _mm_setzero_pd();
574 fjy3 = _mm_setzero_pd();
575 fjz3 = _mm_setzero_pd();
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 /* COULOMB ELECTROSTATICS */
582 velec = _mm_mul_pd(qq11,rinv11);
583 felec = _mm_mul_pd(velec,rinvsq11);
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
587 velecsum = _mm_add_pd(velecsum,velec);
591 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
593 /* Calculate temporary vectorial force */
594 tx = _mm_mul_pd(fscal,dx11);
595 ty = _mm_mul_pd(fscal,dy11);
596 tz = _mm_mul_pd(fscal,dz11);
598 /* Update vectorial force */
599 fix1 = _mm_add_pd(fix1,tx);
600 fiy1 = _mm_add_pd(fiy1,ty);
601 fiz1 = _mm_add_pd(fiz1,tz);
603 fjx1 = _mm_add_pd(fjx1,tx);
604 fjy1 = _mm_add_pd(fjy1,ty);
605 fjz1 = _mm_add_pd(fjz1,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* COULOMB ELECTROSTATICS */
612 velec = _mm_mul_pd(qq12,rinv12);
613 felec = _mm_mul_pd(velec,rinvsq12);
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
617 velecsum = _mm_add_pd(velecsum,velec);
621 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
623 /* Calculate temporary vectorial force */
624 tx = _mm_mul_pd(fscal,dx12);
625 ty = _mm_mul_pd(fscal,dy12);
626 tz = _mm_mul_pd(fscal,dz12);
628 /* Update vectorial force */
629 fix1 = _mm_add_pd(fix1,tx);
630 fiy1 = _mm_add_pd(fiy1,ty);
631 fiz1 = _mm_add_pd(fiz1,tz);
633 fjx2 = _mm_add_pd(fjx2,tx);
634 fjy2 = _mm_add_pd(fjy2,ty);
635 fjz2 = _mm_add_pd(fjz2,tz);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 /* COULOMB ELECTROSTATICS */
642 velec = _mm_mul_pd(qq13,rinv13);
643 felec = _mm_mul_pd(velec,rinvsq13);
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
647 velecsum = _mm_add_pd(velecsum,velec);
651 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
653 /* Calculate temporary vectorial force */
654 tx = _mm_mul_pd(fscal,dx13);
655 ty = _mm_mul_pd(fscal,dy13);
656 tz = _mm_mul_pd(fscal,dz13);
658 /* Update vectorial force */
659 fix1 = _mm_add_pd(fix1,tx);
660 fiy1 = _mm_add_pd(fiy1,ty);
661 fiz1 = _mm_add_pd(fiz1,tz);
663 fjx3 = _mm_add_pd(fjx3,tx);
664 fjy3 = _mm_add_pd(fjy3,ty);
665 fjz3 = _mm_add_pd(fjz3,tz);
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
671 /* COULOMB ELECTROSTATICS */
672 velec = _mm_mul_pd(qq21,rinv21);
673 felec = _mm_mul_pd(velec,rinvsq21);
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
677 velecsum = _mm_add_pd(velecsum,velec);
681 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_pd(fscal,dx21);
685 ty = _mm_mul_pd(fscal,dy21);
686 tz = _mm_mul_pd(fscal,dz21);
688 /* Update vectorial force */
689 fix2 = _mm_add_pd(fix2,tx);
690 fiy2 = _mm_add_pd(fiy2,ty);
691 fiz2 = _mm_add_pd(fiz2,tz);
693 fjx1 = _mm_add_pd(fjx1,tx);
694 fjy1 = _mm_add_pd(fjy1,ty);
695 fjz1 = _mm_add_pd(fjz1,tz);
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 /* COULOMB ELECTROSTATICS */
702 velec = _mm_mul_pd(qq22,rinv22);
703 felec = _mm_mul_pd(velec,rinvsq22);
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
707 velecsum = _mm_add_pd(velecsum,velec);
711 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_pd(fscal,dx22);
715 ty = _mm_mul_pd(fscal,dy22);
716 tz = _mm_mul_pd(fscal,dz22);
718 /* Update vectorial force */
719 fix2 = _mm_add_pd(fix2,tx);
720 fiy2 = _mm_add_pd(fiy2,ty);
721 fiz2 = _mm_add_pd(fiz2,tz);
723 fjx2 = _mm_add_pd(fjx2,tx);
724 fjy2 = _mm_add_pd(fjy2,ty);
725 fjz2 = _mm_add_pd(fjz2,tz);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm_mul_pd(qq23,rinv23);
733 felec = _mm_mul_pd(velec,rinvsq23);
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
737 velecsum = _mm_add_pd(velecsum,velec);
741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
743 /* Calculate temporary vectorial force */
744 tx = _mm_mul_pd(fscal,dx23);
745 ty = _mm_mul_pd(fscal,dy23);
746 tz = _mm_mul_pd(fscal,dz23);
748 /* Update vectorial force */
749 fix2 = _mm_add_pd(fix2,tx);
750 fiy2 = _mm_add_pd(fiy2,ty);
751 fiz2 = _mm_add_pd(fiz2,tz);
753 fjx3 = _mm_add_pd(fjx3,tx);
754 fjy3 = _mm_add_pd(fjy3,ty);
755 fjz3 = _mm_add_pd(fjz3,tz);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 /* COULOMB ELECTROSTATICS */
762 velec = _mm_mul_pd(qq31,rinv31);
763 felec = _mm_mul_pd(velec,rinvsq31);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
767 velecsum = _mm_add_pd(velecsum,velec);
771 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
773 /* Calculate temporary vectorial force */
774 tx = _mm_mul_pd(fscal,dx31);
775 ty = _mm_mul_pd(fscal,dy31);
776 tz = _mm_mul_pd(fscal,dz31);
778 /* Update vectorial force */
779 fix3 = _mm_add_pd(fix3,tx);
780 fiy3 = _mm_add_pd(fiy3,ty);
781 fiz3 = _mm_add_pd(fiz3,tz);
783 fjx1 = _mm_add_pd(fjx1,tx);
784 fjy1 = _mm_add_pd(fjy1,ty);
785 fjz1 = _mm_add_pd(fjz1,tz);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 /* COULOMB ELECTROSTATICS */
792 velec = _mm_mul_pd(qq32,rinv32);
793 felec = _mm_mul_pd(velec,rinvsq32);
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
797 velecsum = _mm_add_pd(velecsum,velec);
801 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_pd(fscal,dx32);
805 ty = _mm_mul_pd(fscal,dy32);
806 tz = _mm_mul_pd(fscal,dz32);
808 /* Update vectorial force */
809 fix3 = _mm_add_pd(fix3,tx);
810 fiy3 = _mm_add_pd(fiy3,ty);
811 fiz3 = _mm_add_pd(fiz3,tz);
813 fjx2 = _mm_add_pd(fjx2,tx);
814 fjy2 = _mm_add_pd(fjy2,ty);
815 fjz2 = _mm_add_pd(fjz2,tz);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 /* COULOMB ELECTROSTATICS */
822 velec = _mm_mul_pd(qq33,rinv33);
823 felec = _mm_mul_pd(velec,rinvsq33);
825 /* Update potential sum for this i atom from the interaction with this j atom. */
826 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
827 velecsum = _mm_add_pd(velecsum,velec);
831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx33);
835 ty = _mm_mul_pd(fscal,dy33);
836 tz = _mm_mul_pd(fscal,dz33);
838 /* Update vectorial force */
839 fix3 = _mm_add_pd(fix3,tx);
840 fiy3 = _mm_add_pd(fiy3,ty);
841 fiz3 = _mm_add_pd(fiz3,tz);
843 fjx3 = _mm_add_pd(fjx3,tx);
844 fjy3 = _mm_add_pd(fjy3,ty);
845 fjz3 = _mm_add_pd(fjz3,tz);
847 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
849 /* Inner loop uses 252 flops */
852 /* End of innermost loop */
854 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
855 f+i_coord_offset+DIM,fshift+i_shift_offset);
858 /* Update potential energies */
859 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
861 /* Increment number of inner iterations */
862 inneriter += j_index_end - j_index_start;
864 /* Outer loop uses 19 flops */
867 /* Increment number of outer iterations */
870 /* Update outer/inner flops */
872 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
875 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_double
876 * Electrostatics interaction: Coulomb
877 * VdW interaction: None
878 * Geometry: Water4-Water4
879 * Calculate force/pot: Force
882 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_double
883 (t_nblist * gmx_restrict nlist,
884 rvec * gmx_restrict xx,
885 rvec * gmx_restrict ff,
886 t_forcerec * gmx_restrict fr,
887 t_mdatoms * gmx_restrict mdatoms,
888 nb_kernel_data_t * gmx_restrict kernel_data,
889 t_nrnb * gmx_restrict nrnb)
891 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
892 * just 0 for non-waters.
893 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
894 * jnr indices corresponding to data put in the four positions in the SIMD register.
896 int i_shift_offset,i_coord_offset,outeriter,inneriter;
897 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
899 int j_coord_offsetA,j_coord_offsetB;
900 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
902 real *shiftvec,*fshift,*x,*f;
903 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
905 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
907 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
909 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
910 int vdwjidx1A,vdwjidx1B;
911 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
912 int vdwjidx2A,vdwjidx2B;
913 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
914 int vdwjidx3A,vdwjidx3B;
915 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
916 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
917 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
918 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
919 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
920 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
921 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
922 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
923 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
924 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
925 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
927 __m128d dummy_mask,cutoff_mask;
928 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
929 __m128d one = _mm_set1_pd(1.0);
930 __m128d two = _mm_set1_pd(2.0);
936 jindex = nlist->jindex;
938 shiftidx = nlist->shift;
940 shiftvec = fr->shift_vec[0];
941 fshift = fr->fshift[0];
942 facel = _mm_set1_pd(fr->epsfac);
943 charge = mdatoms->chargeA;
945 /* Setup water-specific parameters */
946 inr = nlist->iinr[0];
947 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
948 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
949 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
951 jq1 = _mm_set1_pd(charge[inr+1]);
952 jq2 = _mm_set1_pd(charge[inr+2]);
953 jq3 = _mm_set1_pd(charge[inr+3]);
954 qq11 = _mm_mul_pd(iq1,jq1);
955 qq12 = _mm_mul_pd(iq1,jq2);
956 qq13 = _mm_mul_pd(iq1,jq3);
957 qq21 = _mm_mul_pd(iq2,jq1);
958 qq22 = _mm_mul_pd(iq2,jq2);
959 qq23 = _mm_mul_pd(iq2,jq3);
960 qq31 = _mm_mul_pd(iq3,jq1);
961 qq32 = _mm_mul_pd(iq3,jq2);
962 qq33 = _mm_mul_pd(iq3,jq3);
964 /* Avoid stupid compiler warnings */
972 /* Start outer loop over neighborlists */
973 for(iidx=0; iidx<nri; iidx++)
975 /* Load shift vector for this list */
976 i_shift_offset = DIM*shiftidx[iidx];
978 /* Load limits for loop over neighbors */
979 j_index_start = jindex[iidx];
980 j_index_end = jindex[iidx+1];
982 /* Get outer coordinate index */
984 i_coord_offset = DIM*inr;
986 /* Load i particle coords and add shift vector */
987 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
988 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
990 fix1 = _mm_setzero_pd();
991 fiy1 = _mm_setzero_pd();
992 fiz1 = _mm_setzero_pd();
993 fix2 = _mm_setzero_pd();
994 fiy2 = _mm_setzero_pd();
995 fiz2 = _mm_setzero_pd();
996 fix3 = _mm_setzero_pd();
997 fiy3 = _mm_setzero_pd();
998 fiz3 = _mm_setzero_pd();
1000 /* Start inner kernel loop */
1001 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1004 /* Get j neighbor index, and coordinate index */
1006 jnrB = jjnr[jidx+1];
1007 j_coord_offsetA = DIM*jnrA;
1008 j_coord_offsetB = DIM*jnrB;
1010 /* load j atom coordinates */
1011 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1012 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1014 /* Calculate displacement vector */
1015 dx11 = _mm_sub_pd(ix1,jx1);
1016 dy11 = _mm_sub_pd(iy1,jy1);
1017 dz11 = _mm_sub_pd(iz1,jz1);
1018 dx12 = _mm_sub_pd(ix1,jx2);
1019 dy12 = _mm_sub_pd(iy1,jy2);
1020 dz12 = _mm_sub_pd(iz1,jz2);
1021 dx13 = _mm_sub_pd(ix1,jx3);
1022 dy13 = _mm_sub_pd(iy1,jy3);
1023 dz13 = _mm_sub_pd(iz1,jz3);
1024 dx21 = _mm_sub_pd(ix2,jx1);
1025 dy21 = _mm_sub_pd(iy2,jy1);
1026 dz21 = _mm_sub_pd(iz2,jz1);
1027 dx22 = _mm_sub_pd(ix2,jx2);
1028 dy22 = _mm_sub_pd(iy2,jy2);
1029 dz22 = _mm_sub_pd(iz2,jz2);
1030 dx23 = _mm_sub_pd(ix2,jx3);
1031 dy23 = _mm_sub_pd(iy2,jy3);
1032 dz23 = _mm_sub_pd(iz2,jz3);
1033 dx31 = _mm_sub_pd(ix3,jx1);
1034 dy31 = _mm_sub_pd(iy3,jy1);
1035 dz31 = _mm_sub_pd(iz3,jz1);
1036 dx32 = _mm_sub_pd(ix3,jx2);
1037 dy32 = _mm_sub_pd(iy3,jy2);
1038 dz32 = _mm_sub_pd(iz3,jz2);
1039 dx33 = _mm_sub_pd(ix3,jx3);
1040 dy33 = _mm_sub_pd(iy3,jy3);
1041 dz33 = _mm_sub_pd(iz3,jz3);
1043 /* Calculate squared distance and things based on it */
1044 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1045 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1046 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1047 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1048 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1049 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1050 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1051 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1052 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1054 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1055 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1056 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1057 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1058 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1059 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1060 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1061 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1062 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1064 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1065 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1066 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1067 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1068 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1069 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1070 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1071 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1072 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1074 fjx1 = _mm_setzero_pd();
1075 fjy1 = _mm_setzero_pd();
1076 fjz1 = _mm_setzero_pd();
1077 fjx2 = _mm_setzero_pd();
1078 fjy2 = _mm_setzero_pd();
1079 fjz2 = _mm_setzero_pd();
1080 fjx3 = _mm_setzero_pd();
1081 fjy3 = _mm_setzero_pd();
1082 fjz3 = _mm_setzero_pd();
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 /* COULOMB ELECTROSTATICS */
1089 velec = _mm_mul_pd(qq11,rinv11);
1090 felec = _mm_mul_pd(velec,rinvsq11);
1094 /* Calculate temporary vectorial force */
1095 tx = _mm_mul_pd(fscal,dx11);
1096 ty = _mm_mul_pd(fscal,dy11);
1097 tz = _mm_mul_pd(fscal,dz11);
1099 /* Update vectorial force */
1100 fix1 = _mm_add_pd(fix1,tx);
1101 fiy1 = _mm_add_pd(fiy1,ty);
1102 fiz1 = _mm_add_pd(fiz1,tz);
1104 fjx1 = _mm_add_pd(fjx1,tx);
1105 fjy1 = _mm_add_pd(fjy1,ty);
1106 fjz1 = _mm_add_pd(fjz1,tz);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* COULOMB ELECTROSTATICS */
1113 velec = _mm_mul_pd(qq12,rinv12);
1114 felec = _mm_mul_pd(velec,rinvsq12);
1118 /* Calculate temporary vectorial force */
1119 tx = _mm_mul_pd(fscal,dx12);
1120 ty = _mm_mul_pd(fscal,dy12);
1121 tz = _mm_mul_pd(fscal,dz12);
1123 /* Update vectorial force */
1124 fix1 = _mm_add_pd(fix1,tx);
1125 fiy1 = _mm_add_pd(fiy1,ty);
1126 fiz1 = _mm_add_pd(fiz1,tz);
1128 fjx2 = _mm_add_pd(fjx2,tx);
1129 fjy2 = _mm_add_pd(fjy2,ty);
1130 fjz2 = _mm_add_pd(fjz2,tz);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 /* COULOMB ELECTROSTATICS */
1137 velec = _mm_mul_pd(qq13,rinv13);
1138 felec = _mm_mul_pd(velec,rinvsq13);
1142 /* Calculate temporary vectorial force */
1143 tx = _mm_mul_pd(fscal,dx13);
1144 ty = _mm_mul_pd(fscal,dy13);
1145 tz = _mm_mul_pd(fscal,dz13);
1147 /* Update vectorial force */
1148 fix1 = _mm_add_pd(fix1,tx);
1149 fiy1 = _mm_add_pd(fiy1,ty);
1150 fiz1 = _mm_add_pd(fiz1,tz);
1152 fjx3 = _mm_add_pd(fjx3,tx);
1153 fjy3 = _mm_add_pd(fjy3,ty);
1154 fjz3 = _mm_add_pd(fjz3,tz);
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 /* COULOMB ELECTROSTATICS */
1161 velec = _mm_mul_pd(qq21,rinv21);
1162 felec = _mm_mul_pd(velec,rinvsq21);
1166 /* Calculate temporary vectorial force */
1167 tx = _mm_mul_pd(fscal,dx21);
1168 ty = _mm_mul_pd(fscal,dy21);
1169 tz = _mm_mul_pd(fscal,dz21);
1171 /* Update vectorial force */
1172 fix2 = _mm_add_pd(fix2,tx);
1173 fiy2 = _mm_add_pd(fiy2,ty);
1174 fiz2 = _mm_add_pd(fiz2,tz);
1176 fjx1 = _mm_add_pd(fjx1,tx);
1177 fjy1 = _mm_add_pd(fjy1,ty);
1178 fjz1 = _mm_add_pd(fjz1,tz);
1180 /**************************
1181 * CALCULATE INTERACTIONS *
1182 **************************/
1184 /* COULOMB ELECTROSTATICS */
1185 velec = _mm_mul_pd(qq22,rinv22);
1186 felec = _mm_mul_pd(velec,rinvsq22);
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_pd(fscal,dx22);
1192 ty = _mm_mul_pd(fscal,dy22);
1193 tz = _mm_mul_pd(fscal,dz22);
1195 /* Update vectorial force */
1196 fix2 = _mm_add_pd(fix2,tx);
1197 fiy2 = _mm_add_pd(fiy2,ty);
1198 fiz2 = _mm_add_pd(fiz2,tz);
1200 fjx2 = _mm_add_pd(fjx2,tx);
1201 fjy2 = _mm_add_pd(fjy2,ty);
1202 fjz2 = _mm_add_pd(fjz2,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* COULOMB ELECTROSTATICS */
1209 velec = _mm_mul_pd(qq23,rinv23);
1210 felec = _mm_mul_pd(velec,rinvsq23);
1214 /* Calculate temporary vectorial force */
1215 tx = _mm_mul_pd(fscal,dx23);
1216 ty = _mm_mul_pd(fscal,dy23);
1217 tz = _mm_mul_pd(fscal,dz23);
1219 /* Update vectorial force */
1220 fix2 = _mm_add_pd(fix2,tx);
1221 fiy2 = _mm_add_pd(fiy2,ty);
1222 fiz2 = _mm_add_pd(fiz2,tz);
1224 fjx3 = _mm_add_pd(fjx3,tx);
1225 fjy3 = _mm_add_pd(fjy3,ty);
1226 fjz3 = _mm_add_pd(fjz3,tz);
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1232 /* COULOMB ELECTROSTATICS */
1233 velec = _mm_mul_pd(qq31,rinv31);
1234 felec = _mm_mul_pd(velec,rinvsq31);
1238 /* Calculate temporary vectorial force */
1239 tx = _mm_mul_pd(fscal,dx31);
1240 ty = _mm_mul_pd(fscal,dy31);
1241 tz = _mm_mul_pd(fscal,dz31);
1243 /* Update vectorial force */
1244 fix3 = _mm_add_pd(fix3,tx);
1245 fiy3 = _mm_add_pd(fiy3,ty);
1246 fiz3 = _mm_add_pd(fiz3,tz);
1248 fjx1 = _mm_add_pd(fjx1,tx);
1249 fjy1 = _mm_add_pd(fjy1,ty);
1250 fjz1 = _mm_add_pd(fjz1,tz);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 /* COULOMB ELECTROSTATICS */
1257 velec = _mm_mul_pd(qq32,rinv32);
1258 felec = _mm_mul_pd(velec,rinvsq32);
1262 /* Calculate temporary vectorial force */
1263 tx = _mm_mul_pd(fscal,dx32);
1264 ty = _mm_mul_pd(fscal,dy32);
1265 tz = _mm_mul_pd(fscal,dz32);
1267 /* Update vectorial force */
1268 fix3 = _mm_add_pd(fix3,tx);
1269 fiy3 = _mm_add_pd(fiy3,ty);
1270 fiz3 = _mm_add_pd(fiz3,tz);
1272 fjx2 = _mm_add_pd(fjx2,tx);
1273 fjy2 = _mm_add_pd(fjy2,ty);
1274 fjz2 = _mm_add_pd(fjz2,tz);
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 /* COULOMB ELECTROSTATICS */
1281 velec = _mm_mul_pd(qq33,rinv33);
1282 felec = _mm_mul_pd(velec,rinvsq33);
1286 /* Calculate temporary vectorial force */
1287 tx = _mm_mul_pd(fscal,dx33);
1288 ty = _mm_mul_pd(fscal,dy33);
1289 tz = _mm_mul_pd(fscal,dz33);
1291 /* Update vectorial force */
1292 fix3 = _mm_add_pd(fix3,tx);
1293 fiy3 = _mm_add_pd(fiy3,ty);
1294 fiz3 = _mm_add_pd(fiz3,tz);
1296 fjx3 = _mm_add_pd(fjx3,tx);
1297 fjy3 = _mm_add_pd(fjy3,ty);
1298 fjz3 = _mm_add_pd(fjz3,tz);
1300 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1302 /* Inner loop uses 243 flops */
1305 if(jidx<j_index_end)
1309 j_coord_offsetA = DIM*jnrA;
1311 /* load j atom coordinates */
1312 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1313 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1315 /* Calculate displacement vector */
1316 dx11 = _mm_sub_pd(ix1,jx1);
1317 dy11 = _mm_sub_pd(iy1,jy1);
1318 dz11 = _mm_sub_pd(iz1,jz1);
1319 dx12 = _mm_sub_pd(ix1,jx2);
1320 dy12 = _mm_sub_pd(iy1,jy2);
1321 dz12 = _mm_sub_pd(iz1,jz2);
1322 dx13 = _mm_sub_pd(ix1,jx3);
1323 dy13 = _mm_sub_pd(iy1,jy3);
1324 dz13 = _mm_sub_pd(iz1,jz3);
1325 dx21 = _mm_sub_pd(ix2,jx1);
1326 dy21 = _mm_sub_pd(iy2,jy1);
1327 dz21 = _mm_sub_pd(iz2,jz1);
1328 dx22 = _mm_sub_pd(ix2,jx2);
1329 dy22 = _mm_sub_pd(iy2,jy2);
1330 dz22 = _mm_sub_pd(iz2,jz2);
1331 dx23 = _mm_sub_pd(ix2,jx3);
1332 dy23 = _mm_sub_pd(iy2,jy3);
1333 dz23 = _mm_sub_pd(iz2,jz3);
1334 dx31 = _mm_sub_pd(ix3,jx1);
1335 dy31 = _mm_sub_pd(iy3,jy1);
1336 dz31 = _mm_sub_pd(iz3,jz1);
1337 dx32 = _mm_sub_pd(ix3,jx2);
1338 dy32 = _mm_sub_pd(iy3,jy2);
1339 dz32 = _mm_sub_pd(iz3,jz2);
1340 dx33 = _mm_sub_pd(ix3,jx3);
1341 dy33 = _mm_sub_pd(iy3,jy3);
1342 dz33 = _mm_sub_pd(iz3,jz3);
1344 /* Calculate squared distance and things based on it */
1345 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1346 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1347 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1348 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1349 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1350 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1351 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1352 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1353 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1355 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1356 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1357 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1358 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1359 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1360 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1361 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1362 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1363 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1365 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1366 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1367 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1368 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1369 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1370 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1371 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1372 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1373 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1375 fjx1 = _mm_setzero_pd();
1376 fjy1 = _mm_setzero_pd();
1377 fjz1 = _mm_setzero_pd();
1378 fjx2 = _mm_setzero_pd();
1379 fjy2 = _mm_setzero_pd();
1380 fjz2 = _mm_setzero_pd();
1381 fjx3 = _mm_setzero_pd();
1382 fjy3 = _mm_setzero_pd();
1383 fjz3 = _mm_setzero_pd();
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 /* COULOMB ELECTROSTATICS */
1390 velec = _mm_mul_pd(qq11,rinv11);
1391 felec = _mm_mul_pd(velec,rinvsq11);
1395 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1397 /* Calculate temporary vectorial force */
1398 tx = _mm_mul_pd(fscal,dx11);
1399 ty = _mm_mul_pd(fscal,dy11);
1400 tz = _mm_mul_pd(fscal,dz11);
1402 /* Update vectorial force */
1403 fix1 = _mm_add_pd(fix1,tx);
1404 fiy1 = _mm_add_pd(fiy1,ty);
1405 fiz1 = _mm_add_pd(fiz1,tz);
1407 fjx1 = _mm_add_pd(fjx1,tx);
1408 fjy1 = _mm_add_pd(fjy1,ty);
1409 fjz1 = _mm_add_pd(fjz1,tz);
1411 /**************************
1412 * CALCULATE INTERACTIONS *
1413 **************************/
1415 /* COULOMB ELECTROSTATICS */
1416 velec = _mm_mul_pd(qq12,rinv12);
1417 felec = _mm_mul_pd(velec,rinvsq12);
1421 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1423 /* Calculate temporary vectorial force */
1424 tx = _mm_mul_pd(fscal,dx12);
1425 ty = _mm_mul_pd(fscal,dy12);
1426 tz = _mm_mul_pd(fscal,dz12);
1428 /* Update vectorial force */
1429 fix1 = _mm_add_pd(fix1,tx);
1430 fiy1 = _mm_add_pd(fiy1,ty);
1431 fiz1 = _mm_add_pd(fiz1,tz);
1433 fjx2 = _mm_add_pd(fjx2,tx);
1434 fjy2 = _mm_add_pd(fjy2,ty);
1435 fjz2 = _mm_add_pd(fjz2,tz);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _mm_mul_pd(qq13,rinv13);
1443 felec = _mm_mul_pd(velec,rinvsq13);
1447 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1449 /* Calculate temporary vectorial force */
1450 tx = _mm_mul_pd(fscal,dx13);
1451 ty = _mm_mul_pd(fscal,dy13);
1452 tz = _mm_mul_pd(fscal,dz13);
1454 /* Update vectorial force */
1455 fix1 = _mm_add_pd(fix1,tx);
1456 fiy1 = _mm_add_pd(fiy1,ty);
1457 fiz1 = _mm_add_pd(fiz1,tz);
1459 fjx3 = _mm_add_pd(fjx3,tx);
1460 fjy3 = _mm_add_pd(fjy3,ty);
1461 fjz3 = _mm_add_pd(fjz3,tz);
1463 /**************************
1464 * CALCULATE INTERACTIONS *
1465 **************************/
1467 /* COULOMB ELECTROSTATICS */
1468 velec = _mm_mul_pd(qq21,rinv21);
1469 felec = _mm_mul_pd(velec,rinvsq21);
1473 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1475 /* Calculate temporary vectorial force */
1476 tx = _mm_mul_pd(fscal,dx21);
1477 ty = _mm_mul_pd(fscal,dy21);
1478 tz = _mm_mul_pd(fscal,dz21);
1480 /* Update vectorial force */
1481 fix2 = _mm_add_pd(fix2,tx);
1482 fiy2 = _mm_add_pd(fiy2,ty);
1483 fiz2 = _mm_add_pd(fiz2,tz);
1485 fjx1 = _mm_add_pd(fjx1,tx);
1486 fjy1 = _mm_add_pd(fjy1,ty);
1487 fjz1 = _mm_add_pd(fjz1,tz);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 /* COULOMB ELECTROSTATICS */
1494 velec = _mm_mul_pd(qq22,rinv22);
1495 felec = _mm_mul_pd(velec,rinvsq22);
1499 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1501 /* Calculate temporary vectorial force */
1502 tx = _mm_mul_pd(fscal,dx22);
1503 ty = _mm_mul_pd(fscal,dy22);
1504 tz = _mm_mul_pd(fscal,dz22);
1506 /* Update vectorial force */
1507 fix2 = _mm_add_pd(fix2,tx);
1508 fiy2 = _mm_add_pd(fiy2,ty);
1509 fiz2 = _mm_add_pd(fiz2,tz);
1511 fjx2 = _mm_add_pd(fjx2,tx);
1512 fjy2 = _mm_add_pd(fjy2,ty);
1513 fjz2 = _mm_add_pd(fjz2,tz);
1515 /**************************
1516 * CALCULATE INTERACTIONS *
1517 **************************/
1519 /* COULOMB ELECTROSTATICS */
1520 velec = _mm_mul_pd(qq23,rinv23);
1521 felec = _mm_mul_pd(velec,rinvsq23);
1525 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1527 /* Calculate temporary vectorial force */
1528 tx = _mm_mul_pd(fscal,dx23);
1529 ty = _mm_mul_pd(fscal,dy23);
1530 tz = _mm_mul_pd(fscal,dz23);
1532 /* Update vectorial force */
1533 fix2 = _mm_add_pd(fix2,tx);
1534 fiy2 = _mm_add_pd(fiy2,ty);
1535 fiz2 = _mm_add_pd(fiz2,tz);
1537 fjx3 = _mm_add_pd(fjx3,tx);
1538 fjy3 = _mm_add_pd(fjy3,ty);
1539 fjz3 = _mm_add_pd(fjz3,tz);
1541 /**************************
1542 * CALCULATE INTERACTIONS *
1543 **************************/
1545 /* COULOMB ELECTROSTATICS */
1546 velec = _mm_mul_pd(qq31,rinv31);
1547 felec = _mm_mul_pd(velec,rinvsq31);
1551 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1553 /* Calculate temporary vectorial force */
1554 tx = _mm_mul_pd(fscal,dx31);
1555 ty = _mm_mul_pd(fscal,dy31);
1556 tz = _mm_mul_pd(fscal,dz31);
1558 /* Update vectorial force */
1559 fix3 = _mm_add_pd(fix3,tx);
1560 fiy3 = _mm_add_pd(fiy3,ty);
1561 fiz3 = _mm_add_pd(fiz3,tz);
1563 fjx1 = _mm_add_pd(fjx1,tx);
1564 fjy1 = _mm_add_pd(fjy1,ty);
1565 fjz1 = _mm_add_pd(fjz1,tz);
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 /* COULOMB ELECTROSTATICS */
1572 velec = _mm_mul_pd(qq32,rinv32);
1573 felec = _mm_mul_pd(velec,rinvsq32);
1577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1579 /* Calculate temporary vectorial force */
1580 tx = _mm_mul_pd(fscal,dx32);
1581 ty = _mm_mul_pd(fscal,dy32);
1582 tz = _mm_mul_pd(fscal,dz32);
1584 /* Update vectorial force */
1585 fix3 = _mm_add_pd(fix3,tx);
1586 fiy3 = _mm_add_pd(fiy3,ty);
1587 fiz3 = _mm_add_pd(fiz3,tz);
1589 fjx2 = _mm_add_pd(fjx2,tx);
1590 fjy2 = _mm_add_pd(fjy2,ty);
1591 fjz2 = _mm_add_pd(fjz2,tz);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 /* COULOMB ELECTROSTATICS */
1598 velec = _mm_mul_pd(qq33,rinv33);
1599 felec = _mm_mul_pd(velec,rinvsq33);
1603 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1605 /* Calculate temporary vectorial force */
1606 tx = _mm_mul_pd(fscal,dx33);
1607 ty = _mm_mul_pd(fscal,dy33);
1608 tz = _mm_mul_pd(fscal,dz33);
1610 /* Update vectorial force */
1611 fix3 = _mm_add_pd(fix3,tx);
1612 fiy3 = _mm_add_pd(fiy3,ty);
1613 fiz3 = _mm_add_pd(fiz3,tz);
1615 fjx3 = _mm_add_pd(fjx3,tx);
1616 fjy3 = _mm_add_pd(fjy3,ty);
1617 fjz3 = _mm_add_pd(fjz3,tz);
1619 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1621 /* Inner loop uses 243 flops */
1624 /* End of innermost loop */
1626 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1627 f+i_coord_offset+DIM,fshift+i_shift_offset);
1629 /* Increment number of inner iterations */
1630 inneriter += j_index_end - j_index_start;
1632 /* Outer loop uses 18 flops */
1635 /* Increment number of outer iterations */
1638 /* Update outer/inner flops */
1640 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);