2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
73 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
74 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
75 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
76 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
77 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
78 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
79 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
80 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
81 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
82 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
83 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
84 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
85 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
86 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
87 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
89 __m128 dummy_mask,cutoff_mask;
90 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
91 __m128 one = _mm_set1_ps(1.0);
92 __m128 two = _mm_set1_ps(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_ps(fr->epsfac);
105 charge = mdatoms->chargeA;
106 krf = _mm_set1_ps(fr->ic->k_rf);
107 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
108 crf = _mm_set1_ps(fr->ic->c_rf);
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
113 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
114 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
116 jq1 = _mm_set1_ps(charge[inr+1]);
117 jq2 = _mm_set1_ps(charge[inr+2]);
118 jq3 = _mm_set1_ps(charge[inr+3]);
119 qq11 = _mm_mul_ps(iq1,jq1);
120 qq12 = _mm_mul_ps(iq1,jq2);
121 qq13 = _mm_mul_ps(iq1,jq3);
122 qq21 = _mm_mul_ps(iq2,jq1);
123 qq22 = _mm_mul_ps(iq2,jq2);
124 qq23 = _mm_mul_ps(iq2,jq3);
125 qq31 = _mm_mul_ps(iq3,jq1);
126 qq32 = _mm_mul_ps(iq3,jq2);
127 qq33 = _mm_mul_ps(iq3,jq3);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
144 shX = shiftvec[i_shift_offset+XX];
145 shY = shiftvec[i_shift_offset+YY];
146 shZ = shiftvec[i_shift_offset+ZZ];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
158 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
159 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
160 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
161 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
162 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
163 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
164 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
165 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
167 fix1 = _mm_setzero_ps();
168 fiy1 = _mm_setzero_ps();
169 fiz1 = _mm_setzero_ps();
170 fix2 = _mm_setzero_ps();
171 fiy2 = _mm_setzero_ps();
172 fiz2 = _mm_setzero_ps();
173 fix3 = _mm_setzero_ps();
174 fiy3 = _mm_setzero_ps();
175 fiz3 = _mm_setzero_ps();
177 /* Reset potential sums */
178 velecsum = _mm_setzero_ps();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
184 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
192 j_coord_offsetC = DIM*jnrC;
193 j_coord_offsetD = DIM*jnrD;
195 /* load j atom coordinates */
196 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
197 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
198 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
200 /* Calculate displacement vector */
201 dx11 = _mm_sub_ps(ix1,jx1);
202 dy11 = _mm_sub_ps(iy1,jy1);
203 dz11 = _mm_sub_ps(iz1,jz1);
204 dx12 = _mm_sub_ps(ix1,jx2);
205 dy12 = _mm_sub_ps(iy1,jy2);
206 dz12 = _mm_sub_ps(iz1,jz2);
207 dx13 = _mm_sub_ps(ix1,jx3);
208 dy13 = _mm_sub_ps(iy1,jy3);
209 dz13 = _mm_sub_ps(iz1,jz3);
210 dx21 = _mm_sub_ps(ix2,jx1);
211 dy21 = _mm_sub_ps(iy2,jy1);
212 dz21 = _mm_sub_ps(iz2,jz1);
213 dx22 = _mm_sub_ps(ix2,jx2);
214 dy22 = _mm_sub_ps(iy2,jy2);
215 dz22 = _mm_sub_ps(iz2,jz2);
216 dx23 = _mm_sub_ps(ix2,jx3);
217 dy23 = _mm_sub_ps(iy2,jy3);
218 dz23 = _mm_sub_ps(iz2,jz3);
219 dx31 = _mm_sub_ps(ix3,jx1);
220 dy31 = _mm_sub_ps(iy3,jy1);
221 dz31 = _mm_sub_ps(iz3,jz1);
222 dx32 = _mm_sub_ps(ix3,jx2);
223 dy32 = _mm_sub_ps(iy3,jy2);
224 dz32 = _mm_sub_ps(iz3,jz2);
225 dx33 = _mm_sub_ps(ix3,jx3);
226 dy33 = _mm_sub_ps(iy3,jy3);
227 dz33 = _mm_sub_ps(iz3,jz3);
229 /* Calculate squared distance and things based on it */
230 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
231 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
232 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
233 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
234 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
235 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
236 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
237 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
238 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
240 rinv11 = gmx_mm_invsqrt_ps(rsq11);
241 rinv12 = gmx_mm_invsqrt_ps(rsq12);
242 rinv13 = gmx_mm_invsqrt_ps(rsq13);
243 rinv21 = gmx_mm_invsqrt_ps(rsq21);
244 rinv22 = gmx_mm_invsqrt_ps(rsq22);
245 rinv23 = gmx_mm_invsqrt_ps(rsq23);
246 rinv31 = gmx_mm_invsqrt_ps(rsq31);
247 rinv32 = gmx_mm_invsqrt_ps(rsq32);
248 rinv33 = gmx_mm_invsqrt_ps(rsq33);
250 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
251 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
252 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
253 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
254 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
255 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
256 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
257 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
258 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
260 fjx1 = _mm_setzero_ps();
261 fjy1 = _mm_setzero_ps();
262 fjz1 = _mm_setzero_ps();
263 fjx2 = _mm_setzero_ps();
264 fjy2 = _mm_setzero_ps();
265 fjz2 = _mm_setzero_ps();
266 fjx3 = _mm_setzero_ps();
267 fjy3 = _mm_setzero_ps();
268 fjz3 = _mm_setzero_ps();
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 /* REACTION-FIELD ELECTROSTATICS */
275 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
276 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velecsum = _mm_add_ps(velecsum,velec);
283 /* Calculate temporary vectorial force */
284 tx = _mm_mul_ps(fscal,dx11);
285 ty = _mm_mul_ps(fscal,dy11);
286 tz = _mm_mul_ps(fscal,dz11);
288 /* Update vectorial force */
289 fix1 = _mm_add_ps(fix1,tx);
290 fiy1 = _mm_add_ps(fiy1,ty);
291 fiz1 = _mm_add_ps(fiz1,tz);
293 fjx1 = _mm_add_ps(fjx1,tx);
294 fjy1 = _mm_add_ps(fjy1,ty);
295 fjz1 = _mm_add_ps(fjz1,tz);
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 /* REACTION-FIELD ELECTROSTATICS */
302 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
303 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velecsum = _mm_add_ps(velecsum,velec);
310 /* Calculate temporary vectorial force */
311 tx = _mm_mul_ps(fscal,dx12);
312 ty = _mm_mul_ps(fscal,dy12);
313 tz = _mm_mul_ps(fscal,dz12);
315 /* Update vectorial force */
316 fix1 = _mm_add_ps(fix1,tx);
317 fiy1 = _mm_add_ps(fiy1,ty);
318 fiz1 = _mm_add_ps(fiz1,tz);
320 fjx2 = _mm_add_ps(fjx2,tx);
321 fjy2 = _mm_add_ps(fjy2,ty);
322 fjz2 = _mm_add_ps(fjz2,tz);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 /* REACTION-FIELD ELECTROSTATICS */
329 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
330 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm_add_ps(velecsum,velec);
337 /* Calculate temporary vectorial force */
338 tx = _mm_mul_ps(fscal,dx13);
339 ty = _mm_mul_ps(fscal,dy13);
340 tz = _mm_mul_ps(fscal,dz13);
342 /* Update vectorial force */
343 fix1 = _mm_add_ps(fix1,tx);
344 fiy1 = _mm_add_ps(fiy1,ty);
345 fiz1 = _mm_add_ps(fiz1,tz);
347 fjx3 = _mm_add_ps(fjx3,tx);
348 fjy3 = _mm_add_ps(fjy3,ty);
349 fjz3 = _mm_add_ps(fjz3,tz);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
357 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_ps(velecsum,velec);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_ps(fscal,dx21);
366 ty = _mm_mul_ps(fscal,dy21);
367 tz = _mm_mul_ps(fscal,dz21);
369 /* Update vectorial force */
370 fix2 = _mm_add_ps(fix2,tx);
371 fiy2 = _mm_add_ps(fiy2,ty);
372 fiz2 = _mm_add_ps(fiz2,tz);
374 fjx1 = _mm_add_ps(fjx1,tx);
375 fjy1 = _mm_add_ps(fjy1,ty);
376 fjz1 = _mm_add_ps(fjz1,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
384 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm_add_ps(velecsum,velec);
391 /* Calculate temporary vectorial force */
392 tx = _mm_mul_ps(fscal,dx22);
393 ty = _mm_mul_ps(fscal,dy22);
394 tz = _mm_mul_ps(fscal,dz22);
396 /* Update vectorial force */
397 fix2 = _mm_add_ps(fix2,tx);
398 fiy2 = _mm_add_ps(fiy2,ty);
399 fiz2 = _mm_add_ps(fiz2,tz);
401 fjx2 = _mm_add_ps(fjx2,tx);
402 fjy2 = _mm_add_ps(fjy2,ty);
403 fjz2 = _mm_add_ps(fjz2,tz);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 /* REACTION-FIELD ELECTROSTATICS */
410 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
411 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velecsum = _mm_add_ps(velecsum,velec);
418 /* Calculate temporary vectorial force */
419 tx = _mm_mul_ps(fscal,dx23);
420 ty = _mm_mul_ps(fscal,dy23);
421 tz = _mm_mul_ps(fscal,dz23);
423 /* Update vectorial force */
424 fix2 = _mm_add_ps(fix2,tx);
425 fiy2 = _mm_add_ps(fiy2,ty);
426 fiz2 = _mm_add_ps(fiz2,tz);
428 fjx3 = _mm_add_ps(fjx3,tx);
429 fjy3 = _mm_add_ps(fjy3,ty);
430 fjz3 = _mm_add_ps(fjz3,tz);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 /* REACTION-FIELD ELECTROSTATICS */
437 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
438 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm_add_ps(velecsum,velec);
445 /* Calculate temporary vectorial force */
446 tx = _mm_mul_ps(fscal,dx31);
447 ty = _mm_mul_ps(fscal,dy31);
448 tz = _mm_mul_ps(fscal,dz31);
450 /* Update vectorial force */
451 fix3 = _mm_add_ps(fix3,tx);
452 fiy3 = _mm_add_ps(fiy3,ty);
453 fiz3 = _mm_add_ps(fiz3,tz);
455 fjx1 = _mm_add_ps(fjx1,tx);
456 fjy1 = _mm_add_ps(fjy1,ty);
457 fjz1 = _mm_add_ps(fjz1,tz);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
465 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm_add_ps(velecsum,velec);
472 /* Calculate temporary vectorial force */
473 tx = _mm_mul_ps(fscal,dx32);
474 ty = _mm_mul_ps(fscal,dy32);
475 tz = _mm_mul_ps(fscal,dz32);
477 /* Update vectorial force */
478 fix3 = _mm_add_ps(fix3,tx);
479 fiy3 = _mm_add_ps(fiy3,ty);
480 fiz3 = _mm_add_ps(fiz3,tz);
482 fjx2 = _mm_add_ps(fjx2,tx);
483 fjy2 = _mm_add_ps(fjy2,ty);
484 fjz2 = _mm_add_ps(fjz2,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 /* REACTION-FIELD ELECTROSTATICS */
491 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
492 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velecsum = _mm_add_ps(velecsum,velec);
499 /* Calculate temporary vectorial force */
500 tx = _mm_mul_ps(fscal,dx33);
501 ty = _mm_mul_ps(fscal,dy33);
502 tz = _mm_mul_ps(fscal,dz33);
504 /* Update vectorial force */
505 fix3 = _mm_add_ps(fix3,tx);
506 fiy3 = _mm_add_ps(fiy3,ty);
507 fiz3 = _mm_add_ps(fiz3,tz);
509 fjx3 = _mm_add_ps(fjx3,tx);
510 fjy3 = _mm_add_ps(fjy3,ty);
511 fjz3 = _mm_add_ps(fjz3,tz);
513 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,
514 f+j_coord_offsetC+DIM,f+j_coord_offsetD+DIM,
515 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
517 /* Inner loop uses 288 flops */
523 /* Get j neighbor index, and coordinate index */
529 /* Sign of each element will be negative for non-real atoms.
530 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
531 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
533 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
534 jnrA = (jnrA>=0) ? jnrA : 0;
535 jnrB = (jnrB>=0) ? jnrB : 0;
536 jnrC = (jnrC>=0) ? jnrC : 0;
537 jnrD = (jnrD>=0) ? jnrD : 0;
539 j_coord_offsetA = DIM*jnrA;
540 j_coord_offsetB = DIM*jnrB;
541 j_coord_offsetC = DIM*jnrC;
542 j_coord_offsetD = DIM*jnrD;
544 /* load j atom coordinates */
545 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
546 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
547 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
549 /* Calculate displacement vector */
550 dx11 = _mm_sub_ps(ix1,jx1);
551 dy11 = _mm_sub_ps(iy1,jy1);
552 dz11 = _mm_sub_ps(iz1,jz1);
553 dx12 = _mm_sub_ps(ix1,jx2);
554 dy12 = _mm_sub_ps(iy1,jy2);
555 dz12 = _mm_sub_ps(iz1,jz2);
556 dx13 = _mm_sub_ps(ix1,jx3);
557 dy13 = _mm_sub_ps(iy1,jy3);
558 dz13 = _mm_sub_ps(iz1,jz3);
559 dx21 = _mm_sub_ps(ix2,jx1);
560 dy21 = _mm_sub_ps(iy2,jy1);
561 dz21 = _mm_sub_ps(iz2,jz1);
562 dx22 = _mm_sub_ps(ix2,jx2);
563 dy22 = _mm_sub_ps(iy2,jy2);
564 dz22 = _mm_sub_ps(iz2,jz2);
565 dx23 = _mm_sub_ps(ix2,jx3);
566 dy23 = _mm_sub_ps(iy2,jy3);
567 dz23 = _mm_sub_ps(iz2,jz3);
568 dx31 = _mm_sub_ps(ix3,jx1);
569 dy31 = _mm_sub_ps(iy3,jy1);
570 dz31 = _mm_sub_ps(iz3,jz1);
571 dx32 = _mm_sub_ps(ix3,jx2);
572 dy32 = _mm_sub_ps(iy3,jy2);
573 dz32 = _mm_sub_ps(iz3,jz2);
574 dx33 = _mm_sub_ps(ix3,jx3);
575 dy33 = _mm_sub_ps(iy3,jy3);
576 dz33 = _mm_sub_ps(iz3,jz3);
578 /* Calculate squared distance and things based on it */
579 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
580 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
581 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
582 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
583 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
584 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
585 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
586 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
587 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
589 rinv11 = gmx_mm_invsqrt_ps(rsq11);
590 rinv12 = gmx_mm_invsqrt_ps(rsq12);
591 rinv13 = gmx_mm_invsqrt_ps(rsq13);
592 rinv21 = gmx_mm_invsqrt_ps(rsq21);
593 rinv22 = gmx_mm_invsqrt_ps(rsq22);
594 rinv23 = gmx_mm_invsqrt_ps(rsq23);
595 rinv31 = gmx_mm_invsqrt_ps(rsq31);
596 rinv32 = gmx_mm_invsqrt_ps(rsq32);
597 rinv33 = gmx_mm_invsqrt_ps(rsq33);
599 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
600 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
601 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
602 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
603 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
604 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
605 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
606 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
607 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
609 fjx1 = _mm_setzero_ps();
610 fjy1 = _mm_setzero_ps();
611 fjz1 = _mm_setzero_ps();
612 fjx2 = _mm_setzero_ps();
613 fjy2 = _mm_setzero_ps();
614 fjz2 = _mm_setzero_ps();
615 fjx3 = _mm_setzero_ps();
616 fjy3 = _mm_setzero_ps();
617 fjz3 = _mm_setzero_ps();
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 /* REACTION-FIELD ELECTROSTATICS */
624 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
625 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm_andnot_ps(dummy_mask,velec);
629 velecsum = _mm_add_ps(velecsum,velec);
633 fscal = _mm_andnot_ps(dummy_mask,fscal);
635 /* Calculate temporary vectorial force */
636 tx = _mm_mul_ps(fscal,dx11);
637 ty = _mm_mul_ps(fscal,dy11);
638 tz = _mm_mul_ps(fscal,dz11);
640 /* Update vectorial force */
641 fix1 = _mm_add_ps(fix1,tx);
642 fiy1 = _mm_add_ps(fiy1,ty);
643 fiz1 = _mm_add_ps(fiz1,tz);
645 fjx1 = _mm_add_ps(fjx1,tx);
646 fjy1 = _mm_add_ps(fjy1,ty);
647 fjz1 = _mm_add_ps(fjz1,tz);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 /* REACTION-FIELD ELECTROSTATICS */
654 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
655 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm_andnot_ps(dummy_mask,velec);
659 velecsum = _mm_add_ps(velecsum,velec);
663 fscal = _mm_andnot_ps(dummy_mask,fscal);
665 /* Calculate temporary vectorial force */
666 tx = _mm_mul_ps(fscal,dx12);
667 ty = _mm_mul_ps(fscal,dy12);
668 tz = _mm_mul_ps(fscal,dz12);
670 /* Update vectorial force */
671 fix1 = _mm_add_ps(fix1,tx);
672 fiy1 = _mm_add_ps(fiy1,ty);
673 fiz1 = _mm_add_ps(fiz1,tz);
675 fjx2 = _mm_add_ps(fjx2,tx);
676 fjy2 = _mm_add_ps(fjy2,ty);
677 fjz2 = _mm_add_ps(fjz2,tz);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 /* REACTION-FIELD ELECTROSTATICS */
684 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
685 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velec = _mm_andnot_ps(dummy_mask,velec);
689 velecsum = _mm_add_ps(velecsum,velec);
693 fscal = _mm_andnot_ps(dummy_mask,fscal);
695 /* Calculate temporary vectorial force */
696 tx = _mm_mul_ps(fscal,dx13);
697 ty = _mm_mul_ps(fscal,dy13);
698 tz = _mm_mul_ps(fscal,dz13);
700 /* Update vectorial force */
701 fix1 = _mm_add_ps(fix1,tx);
702 fiy1 = _mm_add_ps(fiy1,ty);
703 fiz1 = _mm_add_ps(fiz1,tz);
705 fjx3 = _mm_add_ps(fjx3,tx);
706 fjy3 = _mm_add_ps(fjy3,ty);
707 fjz3 = _mm_add_ps(fjz3,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 /* REACTION-FIELD ELECTROSTATICS */
714 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
715 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm_andnot_ps(dummy_mask,velec);
719 velecsum = _mm_add_ps(velecsum,velec);
723 fscal = _mm_andnot_ps(dummy_mask,fscal);
725 /* Calculate temporary vectorial force */
726 tx = _mm_mul_ps(fscal,dx21);
727 ty = _mm_mul_ps(fscal,dy21);
728 tz = _mm_mul_ps(fscal,dz21);
730 /* Update vectorial force */
731 fix2 = _mm_add_ps(fix2,tx);
732 fiy2 = _mm_add_ps(fiy2,ty);
733 fiz2 = _mm_add_ps(fiz2,tz);
735 fjx1 = _mm_add_ps(fjx1,tx);
736 fjy1 = _mm_add_ps(fjy1,ty);
737 fjz1 = _mm_add_ps(fjz1,tz);
739 /**************************
740 * CALCULATE INTERACTIONS *
741 **************************/
743 /* REACTION-FIELD ELECTROSTATICS */
744 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
745 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
747 /* Update potential sum for this i atom from the interaction with this j atom. */
748 velec = _mm_andnot_ps(dummy_mask,velec);
749 velecsum = _mm_add_ps(velecsum,velec);
753 fscal = _mm_andnot_ps(dummy_mask,fscal);
755 /* Calculate temporary vectorial force */
756 tx = _mm_mul_ps(fscal,dx22);
757 ty = _mm_mul_ps(fscal,dy22);
758 tz = _mm_mul_ps(fscal,dz22);
760 /* Update vectorial force */
761 fix2 = _mm_add_ps(fix2,tx);
762 fiy2 = _mm_add_ps(fiy2,ty);
763 fiz2 = _mm_add_ps(fiz2,tz);
765 fjx2 = _mm_add_ps(fjx2,tx);
766 fjy2 = _mm_add_ps(fjy2,ty);
767 fjz2 = _mm_add_ps(fjz2,tz);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 /* REACTION-FIELD ELECTROSTATICS */
774 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
775 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm_andnot_ps(dummy_mask,velec);
779 velecsum = _mm_add_ps(velecsum,velec);
783 fscal = _mm_andnot_ps(dummy_mask,fscal);
785 /* Calculate temporary vectorial force */
786 tx = _mm_mul_ps(fscal,dx23);
787 ty = _mm_mul_ps(fscal,dy23);
788 tz = _mm_mul_ps(fscal,dz23);
790 /* Update vectorial force */
791 fix2 = _mm_add_ps(fix2,tx);
792 fiy2 = _mm_add_ps(fiy2,ty);
793 fiz2 = _mm_add_ps(fiz2,tz);
795 fjx3 = _mm_add_ps(fjx3,tx);
796 fjy3 = _mm_add_ps(fjy3,ty);
797 fjz3 = _mm_add_ps(fjz3,tz);
799 /**************************
800 * CALCULATE INTERACTIONS *
801 **************************/
803 /* REACTION-FIELD ELECTROSTATICS */
804 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
805 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
807 /* Update potential sum for this i atom from the interaction with this j atom. */
808 velec = _mm_andnot_ps(dummy_mask,velec);
809 velecsum = _mm_add_ps(velecsum,velec);
813 fscal = _mm_andnot_ps(dummy_mask,fscal);
815 /* Calculate temporary vectorial force */
816 tx = _mm_mul_ps(fscal,dx31);
817 ty = _mm_mul_ps(fscal,dy31);
818 tz = _mm_mul_ps(fscal,dz31);
820 /* Update vectorial force */
821 fix3 = _mm_add_ps(fix3,tx);
822 fiy3 = _mm_add_ps(fiy3,ty);
823 fiz3 = _mm_add_ps(fiz3,tz);
825 fjx1 = _mm_add_ps(fjx1,tx);
826 fjy1 = _mm_add_ps(fjy1,ty);
827 fjz1 = _mm_add_ps(fjz1,tz);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 /* REACTION-FIELD ELECTROSTATICS */
834 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
835 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_andnot_ps(dummy_mask,velec);
839 velecsum = _mm_add_ps(velecsum,velec);
843 fscal = _mm_andnot_ps(dummy_mask,fscal);
845 /* Calculate temporary vectorial force */
846 tx = _mm_mul_ps(fscal,dx32);
847 ty = _mm_mul_ps(fscal,dy32);
848 tz = _mm_mul_ps(fscal,dz32);
850 /* Update vectorial force */
851 fix3 = _mm_add_ps(fix3,tx);
852 fiy3 = _mm_add_ps(fiy3,ty);
853 fiz3 = _mm_add_ps(fiz3,tz);
855 fjx2 = _mm_add_ps(fjx2,tx);
856 fjy2 = _mm_add_ps(fjy2,ty);
857 fjz2 = _mm_add_ps(fjz2,tz);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 /* REACTION-FIELD ELECTROSTATICS */
864 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
865 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
867 /* Update potential sum for this i atom from the interaction with this j atom. */
868 velec = _mm_andnot_ps(dummy_mask,velec);
869 velecsum = _mm_add_ps(velecsum,velec);
873 fscal = _mm_andnot_ps(dummy_mask,fscal);
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_ps(fscal,dx33);
877 ty = _mm_mul_ps(fscal,dy33);
878 tz = _mm_mul_ps(fscal,dz33);
880 /* Update vectorial force */
881 fix3 = _mm_add_ps(fix3,tx);
882 fiy3 = _mm_add_ps(fiy3,ty);
883 fiz3 = _mm_add_ps(fiz3,tz);
885 fjx3 = _mm_add_ps(fjx3,tx);
886 fjy3 = _mm_add_ps(fjy3,ty);
887 fjz3 = _mm_add_ps(fjz3,tz);
889 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,
890 f+j_coord_offsetC+DIM,f+j_coord_offsetD+DIM,
891 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
893 /* Inner loop uses 288 flops */
896 /* End of innermost loop */
898 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
899 f+i_coord_offset+DIM,fshift+i_shift_offset);
902 /* Update potential energies */
903 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
905 /* Increment number of inner iterations */
906 inneriter += j_index_end - j_index_start;
908 /* Outer loop uses 28 flops */
911 /* Increment number of outer iterations */
914 /* Update outer/inner flops */
916 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*28 + inneriter*288);
919 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_single
920 * Electrostatics interaction: ReactionField
921 * VdW interaction: None
922 * Geometry: Water4-Water4
923 * Calculate force/pot: Force
926 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_single
927 (t_nblist * gmx_restrict nlist,
928 rvec * gmx_restrict xx,
929 rvec * gmx_restrict ff,
930 t_forcerec * gmx_restrict fr,
931 t_mdatoms * gmx_restrict mdatoms,
932 nb_kernel_data_t * gmx_restrict kernel_data,
933 t_nrnb * gmx_restrict nrnb)
935 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
936 * just 0 for non-waters.
937 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
938 * jnr indices corresponding to data put in the four positions in the SIMD register.
940 int i_shift_offset,i_coord_offset,outeriter,inneriter;
941 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
942 int jnrA,jnrB,jnrC,jnrD;
943 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
944 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
945 real shX,shY,shZ,rcutoff_scalar;
946 real *shiftvec,*fshift,*x,*f;
947 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
949 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
951 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
953 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
954 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
955 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
956 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
957 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
958 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
959 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
960 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
961 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
962 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
963 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
964 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
965 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
966 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
967 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
968 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
969 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
971 __m128 dummy_mask,cutoff_mask;
972 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
973 __m128 one = _mm_set1_ps(1.0);
974 __m128 two = _mm_set1_ps(2.0);
980 jindex = nlist->jindex;
982 shiftidx = nlist->shift;
984 shiftvec = fr->shift_vec[0];
985 fshift = fr->fshift[0];
986 facel = _mm_set1_ps(fr->epsfac);
987 charge = mdatoms->chargeA;
988 krf = _mm_set1_ps(fr->ic->k_rf);
989 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
990 crf = _mm_set1_ps(fr->ic->c_rf);
992 /* Setup water-specific parameters */
993 inr = nlist->iinr[0];
994 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
995 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
996 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
998 jq1 = _mm_set1_ps(charge[inr+1]);
999 jq2 = _mm_set1_ps(charge[inr+2]);
1000 jq3 = _mm_set1_ps(charge[inr+3]);
1001 qq11 = _mm_mul_ps(iq1,jq1);
1002 qq12 = _mm_mul_ps(iq1,jq2);
1003 qq13 = _mm_mul_ps(iq1,jq3);
1004 qq21 = _mm_mul_ps(iq2,jq1);
1005 qq22 = _mm_mul_ps(iq2,jq2);
1006 qq23 = _mm_mul_ps(iq2,jq3);
1007 qq31 = _mm_mul_ps(iq3,jq1);
1008 qq32 = _mm_mul_ps(iq3,jq2);
1009 qq33 = _mm_mul_ps(iq3,jq3);
1011 /* Avoid stupid compiler warnings */
1012 jnrA = jnrB = jnrC = jnrD = 0;
1013 j_coord_offsetA = 0;
1014 j_coord_offsetB = 0;
1015 j_coord_offsetC = 0;
1016 j_coord_offsetD = 0;
1021 /* Start outer loop over neighborlists */
1022 for(iidx=0; iidx<nri; iidx++)
1024 /* Load shift vector for this list */
1025 i_shift_offset = DIM*shiftidx[iidx];
1026 shX = shiftvec[i_shift_offset+XX];
1027 shY = shiftvec[i_shift_offset+YY];
1028 shZ = shiftvec[i_shift_offset+ZZ];
1030 /* Load limits for loop over neighbors */
1031 j_index_start = jindex[iidx];
1032 j_index_end = jindex[iidx+1];
1034 /* Get outer coordinate index */
1036 i_coord_offset = DIM*inr;
1038 /* Load i particle coords and add shift vector */
1039 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
1040 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
1041 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
1042 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
1043 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
1044 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
1045 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
1046 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
1047 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
1049 fix1 = _mm_setzero_ps();
1050 fiy1 = _mm_setzero_ps();
1051 fiz1 = _mm_setzero_ps();
1052 fix2 = _mm_setzero_ps();
1053 fiy2 = _mm_setzero_ps();
1054 fiz2 = _mm_setzero_ps();
1055 fix3 = _mm_setzero_ps();
1056 fiy3 = _mm_setzero_ps();
1057 fiz3 = _mm_setzero_ps();
1059 /* Start inner kernel loop */
1060 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1063 /* Get j neighbor index, and coordinate index */
1065 jnrB = jjnr[jidx+1];
1066 jnrC = jjnr[jidx+2];
1067 jnrD = jjnr[jidx+3];
1069 j_coord_offsetA = DIM*jnrA;
1070 j_coord_offsetB = DIM*jnrB;
1071 j_coord_offsetC = DIM*jnrC;
1072 j_coord_offsetD = DIM*jnrD;
1074 /* load j atom coordinates */
1075 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1076 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1077 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1079 /* Calculate displacement vector */
1080 dx11 = _mm_sub_ps(ix1,jx1);
1081 dy11 = _mm_sub_ps(iy1,jy1);
1082 dz11 = _mm_sub_ps(iz1,jz1);
1083 dx12 = _mm_sub_ps(ix1,jx2);
1084 dy12 = _mm_sub_ps(iy1,jy2);
1085 dz12 = _mm_sub_ps(iz1,jz2);
1086 dx13 = _mm_sub_ps(ix1,jx3);
1087 dy13 = _mm_sub_ps(iy1,jy3);
1088 dz13 = _mm_sub_ps(iz1,jz3);
1089 dx21 = _mm_sub_ps(ix2,jx1);
1090 dy21 = _mm_sub_ps(iy2,jy1);
1091 dz21 = _mm_sub_ps(iz2,jz1);
1092 dx22 = _mm_sub_ps(ix2,jx2);
1093 dy22 = _mm_sub_ps(iy2,jy2);
1094 dz22 = _mm_sub_ps(iz2,jz2);
1095 dx23 = _mm_sub_ps(ix2,jx3);
1096 dy23 = _mm_sub_ps(iy2,jy3);
1097 dz23 = _mm_sub_ps(iz2,jz3);
1098 dx31 = _mm_sub_ps(ix3,jx1);
1099 dy31 = _mm_sub_ps(iy3,jy1);
1100 dz31 = _mm_sub_ps(iz3,jz1);
1101 dx32 = _mm_sub_ps(ix3,jx2);
1102 dy32 = _mm_sub_ps(iy3,jy2);
1103 dz32 = _mm_sub_ps(iz3,jz2);
1104 dx33 = _mm_sub_ps(ix3,jx3);
1105 dy33 = _mm_sub_ps(iy3,jy3);
1106 dz33 = _mm_sub_ps(iz3,jz3);
1108 /* Calculate squared distance and things based on it */
1109 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1110 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1111 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1112 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1113 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1114 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1115 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1116 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1117 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1119 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1120 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1121 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1122 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1123 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1124 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1125 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1126 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1127 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1129 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1130 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1131 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1132 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1133 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1134 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1135 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1136 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1137 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1139 fjx1 = _mm_setzero_ps();
1140 fjy1 = _mm_setzero_ps();
1141 fjz1 = _mm_setzero_ps();
1142 fjx2 = _mm_setzero_ps();
1143 fjy2 = _mm_setzero_ps();
1144 fjz2 = _mm_setzero_ps();
1145 fjx3 = _mm_setzero_ps();
1146 fjy3 = _mm_setzero_ps();
1147 fjz3 = _mm_setzero_ps();
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 /* REACTION-FIELD ELECTROSTATICS */
1154 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_ps(fscal,dx11);
1160 ty = _mm_mul_ps(fscal,dy11);
1161 tz = _mm_mul_ps(fscal,dz11);
1163 /* Update vectorial force */
1164 fix1 = _mm_add_ps(fix1,tx);
1165 fiy1 = _mm_add_ps(fiy1,ty);
1166 fiz1 = _mm_add_ps(fiz1,tz);
1168 fjx1 = _mm_add_ps(fjx1,tx);
1169 fjy1 = _mm_add_ps(fjy1,ty);
1170 fjz1 = _mm_add_ps(fjz1,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 /* REACTION-FIELD ELECTROSTATICS */
1177 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1181 /* Calculate temporary vectorial force */
1182 tx = _mm_mul_ps(fscal,dx12);
1183 ty = _mm_mul_ps(fscal,dy12);
1184 tz = _mm_mul_ps(fscal,dz12);
1186 /* Update vectorial force */
1187 fix1 = _mm_add_ps(fix1,tx);
1188 fiy1 = _mm_add_ps(fiy1,ty);
1189 fiz1 = _mm_add_ps(fiz1,tz);
1191 fjx2 = _mm_add_ps(fjx2,tx);
1192 fjy2 = _mm_add_ps(fjy2,ty);
1193 fjz2 = _mm_add_ps(fjz2,tz);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 /* REACTION-FIELD ELECTROSTATICS */
1200 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_ps(fscal,dx13);
1206 ty = _mm_mul_ps(fscal,dy13);
1207 tz = _mm_mul_ps(fscal,dz13);
1209 /* Update vectorial force */
1210 fix1 = _mm_add_ps(fix1,tx);
1211 fiy1 = _mm_add_ps(fiy1,ty);
1212 fiz1 = _mm_add_ps(fiz1,tz);
1214 fjx3 = _mm_add_ps(fjx3,tx);
1215 fjy3 = _mm_add_ps(fjy3,ty);
1216 fjz3 = _mm_add_ps(fjz3,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_ps(fscal,dx21);
1229 ty = _mm_mul_ps(fscal,dy21);
1230 tz = _mm_mul_ps(fscal,dz21);
1232 /* Update vectorial force */
1233 fix2 = _mm_add_ps(fix2,tx);
1234 fiy2 = _mm_add_ps(fiy2,ty);
1235 fiz2 = _mm_add_ps(fiz2,tz);
1237 fjx1 = _mm_add_ps(fjx1,tx);
1238 fjy1 = _mm_add_ps(fjy1,ty);
1239 fjz1 = _mm_add_ps(fjz1,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* REACTION-FIELD ELECTROSTATICS */
1246 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1250 /* Calculate temporary vectorial force */
1251 tx = _mm_mul_ps(fscal,dx22);
1252 ty = _mm_mul_ps(fscal,dy22);
1253 tz = _mm_mul_ps(fscal,dz22);
1255 /* Update vectorial force */
1256 fix2 = _mm_add_ps(fix2,tx);
1257 fiy2 = _mm_add_ps(fiy2,ty);
1258 fiz2 = _mm_add_ps(fiz2,tz);
1260 fjx2 = _mm_add_ps(fjx2,tx);
1261 fjy2 = _mm_add_ps(fjy2,ty);
1262 fjz2 = _mm_add_ps(fjz2,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1273 /* Calculate temporary vectorial force */
1274 tx = _mm_mul_ps(fscal,dx23);
1275 ty = _mm_mul_ps(fscal,dy23);
1276 tz = _mm_mul_ps(fscal,dz23);
1278 /* Update vectorial force */
1279 fix2 = _mm_add_ps(fix2,tx);
1280 fiy2 = _mm_add_ps(fiy2,ty);
1281 fiz2 = _mm_add_ps(fiz2,tz);
1283 fjx3 = _mm_add_ps(fjx3,tx);
1284 fjy3 = _mm_add_ps(fjy3,ty);
1285 fjz3 = _mm_add_ps(fjz3,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* REACTION-FIELD ELECTROSTATICS */
1292 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1296 /* Calculate temporary vectorial force */
1297 tx = _mm_mul_ps(fscal,dx31);
1298 ty = _mm_mul_ps(fscal,dy31);
1299 tz = _mm_mul_ps(fscal,dz31);
1301 /* Update vectorial force */
1302 fix3 = _mm_add_ps(fix3,tx);
1303 fiy3 = _mm_add_ps(fiy3,ty);
1304 fiz3 = _mm_add_ps(fiz3,tz);
1306 fjx1 = _mm_add_ps(fjx1,tx);
1307 fjy1 = _mm_add_ps(fjy1,ty);
1308 fjz1 = _mm_add_ps(fjz1,tz);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* REACTION-FIELD ELECTROSTATICS */
1315 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1319 /* Calculate temporary vectorial force */
1320 tx = _mm_mul_ps(fscal,dx32);
1321 ty = _mm_mul_ps(fscal,dy32);
1322 tz = _mm_mul_ps(fscal,dz32);
1324 /* Update vectorial force */
1325 fix3 = _mm_add_ps(fix3,tx);
1326 fiy3 = _mm_add_ps(fiy3,ty);
1327 fiz3 = _mm_add_ps(fiz3,tz);
1329 fjx2 = _mm_add_ps(fjx2,tx);
1330 fjy2 = _mm_add_ps(fjy2,ty);
1331 fjz2 = _mm_add_ps(fjz2,tz);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 /* REACTION-FIELD ELECTROSTATICS */
1338 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_ps(fscal,dx33);
1344 ty = _mm_mul_ps(fscal,dy33);
1345 tz = _mm_mul_ps(fscal,dz33);
1347 /* Update vectorial force */
1348 fix3 = _mm_add_ps(fix3,tx);
1349 fiy3 = _mm_add_ps(fiy3,ty);
1350 fiz3 = _mm_add_ps(fiz3,tz);
1352 fjx3 = _mm_add_ps(fjx3,tx);
1353 fjy3 = _mm_add_ps(fjy3,ty);
1354 fjz3 = _mm_add_ps(fjz3,tz);
1356 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,
1357 f+j_coord_offsetC+DIM,f+j_coord_offsetD+DIM,
1358 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1360 /* Inner loop uses 243 flops */
1363 if(jidx<j_index_end)
1366 /* Get j neighbor index, and coordinate index */
1368 jnrB = jjnr[jidx+1];
1369 jnrC = jjnr[jidx+2];
1370 jnrD = jjnr[jidx+3];
1372 /* Sign of each element will be negative for non-real atoms.
1373 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1374 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1376 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1377 jnrA = (jnrA>=0) ? jnrA : 0;
1378 jnrB = (jnrB>=0) ? jnrB : 0;
1379 jnrC = (jnrC>=0) ? jnrC : 0;
1380 jnrD = (jnrD>=0) ? jnrD : 0;
1382 j_coord_offsetA = DIM*jnrA;
1383 j_coord_offsetB = DIM*jnrB;
1384 j_coord_offsetC = DIM*jnrC;
1385 j_coord_offsetD = DIM*jnrD;
1387 /* load j atom coordinates */
1388 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1389 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1390 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1392 /* Calculate displacement vector */
1393 dx11 = _mm_sub_ps(ix1,jx1);
1394 dy11 = _mm_sub_ps(iy1,jy1);
1395 dz11 = _mm_sub_ps(iz1,jz1);
1396 dx12 = _mm_sub_ps(ix1,jx2);
1397 dy12 = _mm_sub_ps(iy1,jy2);
1398 dz12 = _mm_sub_ps(iz1,jz2);
1399 dx13 = _mm_sub_ps(ix1,jx3);
1400 dy13 = _mm_sub_ps(iy1,jy3);
1401 dz13 = _mm_sub_ps(iz1,jz3);
1402 dx21 = _mm_sub_ps(ix2,jx1);
1403 dy21 = _mm_sub_ps(iy2,jy1);
1404 dz21 = _mm_sub_ps(iz2,jz1);
1405 dx22 = _mm_sub_ps(ix2,jx2);
1406 dy22 = _mm_sub_ps(iy2,jy2);
1407 dz22 = _mm_sub_ps(iz2,jz2);
1408 dx23 = _mm_sub_ps(ix2,jx3);
1409 dy23 = _mm_sub_ps(iy2,jy3);
1410 dz23 = _mm_sub_ps(iz2,jz3);
1411 dx31 = _mm_sub_ps(ix3,jx1);
1412 dy31 = _mm_sub_ps(iy3,jy1);
1413 dz31 = _mm_sub_ps(iz3,jz1);
1414 dx32 = _mm_sub_ps(ix3,jx2);
1415 dy32 = _mm_sub_ps(iy3,jy2);
1416 dz32 = _mm_sub_ps(iz3,jz2);
1417 dx33 = _mm_sub_ps(ix3,jx3);
1418 dy33 = _mm_sub_ps(iy3,jy3);
1419 dz33 = _mm_sub_ps(iz3,jz3);
1421 /* Calculate squared distance and things based on it */
1422 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1423 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1424 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1425 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1426 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1427 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1428 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1429 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1430 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1432 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1433 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1434 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1435 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1436 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1437 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1438 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1439 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1440 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1442 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1443 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1444 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1445 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1446 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1447 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1448 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1449 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1450 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1452 fjx1 = _mm_setzero_ps();
1453 fjy1 = _mm_setzero_ps();
1454 fjz1 = _mm_setzero_ps();
1455 fjx2 = _mm_setzero_ps();
1456 fjy2 = _mm_setzero_ps();
1457 fjz2 = _mm_setzero_ps();
1458 fjx3 = _mm_setzero_ps();
1459 fjy3 = _mm_setzero_ps();
1460 fjz3 = _mm_setzero_ps();
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 /* REACTION-FIELD ELECTROSTATICS */
1467 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1471 fscal = _mm_andnot_ps(dummy_mask,fscal);
1473 /* Calculate temporary vectorial force */
1474 tx = _mm_mul_ps(fscal,dx11);
1475 ty = _mm_mul_ps(fscal,dy11);
1476 tz = _mm_mul_ps(fscal,dz11);
1478 /* Update vectorial force */
1479 fix1 = _mm_add_ps(fix1,tx);
1480 fiy1 = _mm_add_ps(fiy1,ty);
1481 fiz1 = _mm_add_ps(fiz1,tz);
1483 fjx1 = _mm_add_ps(fjx1,tx);
1484 fjy1 = _mm_add_ps(fjy1,ty);
1485 fjz1 = _mm_add_ps(fjz1,tz);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 /* REACTION-FIELD ELECTROSTATICS */
1492 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1496 fscal = _mm_andnot_ps(dummy_mask,fscal);
1498 /* Calculate temporary vectorial force */
1499 tx = _mm_mul_ps(fscal,dx12);
1500 ty = _mm_mul_ps(fscal,dy12);
1501 tz = _mm_mul_ps(fscal,dz12);
1503 /* Update vectorial force */
1504 fix1 = _mm_add_ps(fix1,tx);
1505 fiy1 = _mm_add_ps(fiy1,ty);
1506 fiz1 = _mm_add_ps(fiz1,tz);
1508 fjx2 = _mm_add_ps(fjx2,tx);
1509 fjy2 = _mm_add_ps(fjy2,ty);
1510 fjz2 = _mm_add_ps(fjz2,tz);
1512 /**************************
1513 * CALCULATE INTERACTIONS *
1514 **************************/
1516 /* REACTION-FIELD ELECTROSTATICS */
1517 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1521 fscal = _mm_andnot_ps(dummy_mask,fscal);
1523 /* Calculate temporary vectorial force */
1524 tx = _mm_mul_ps(fscal,dx13);
1525 ty = _mm_mul_ps(fscal,dy13);
1526 tz = _mm_mul_ps(fscal,dz13);
1528 /* Update vectorial force */
1529 fix1 = _mm_add_ps(fix1,tx);
1530 fiy1 = _mm_add_ps(fiy1,ty);
1531 fiz1 = _mm_add_ps(fiz1,tz);
1533 fjx3 = _mm_add_ps(fjx3,tx);
1534 fjy3 = _mm_add_ps(fjy3,ty);
1535 fjz3 = _mm_add_ps(fjz3,tz);
1537 /**************************
1538 * CALCULATE INTERACTIONS *
1539 **************************/
1541 /* REACTION-FIELD ELECTROSTATICS */
1542 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1546 fscal = _mm_andnot_ps(dummy_mask,fscal);
1548 /* Calculate temporary vectorial force */
1549 tx = _mm_mul_ps(fscal,dx21);
1550 ty = _mm_mul_ps(fscal,dy21);
1551 tz = _mm_mul_ps(fscal,dz21);
1553 /* Update vectorial force */
1554 fix2 = _mm_add_ps(fix2,tx);
1555 fiy2 = _mm_add_ps(fiy2,ty);
1556 fiz2 = _mm_add_ps(fiz2,tz);
1558 fjx1 = _mm_add_ps(fjx1,tx);
1559 fjy1 = _mm_add_ps(fjy1,ty);
1560 fjz1 = _mm_add_ps(fjz1,tz);
1562 /**************************
1563 * CALCULATE INTERACTIONS *
1564 **************************/
1566 /* REACTION-FIELD ELECTROSTATICS */
1567 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1571 fscal = _mm_andnot_ps(dummy_mask,fscal);
1573 /* Calculate temporary vectorial force */
1574 tx = _mm_mul_ps(fscal,dx22);
1575 ty = _mm_mul_ps(fscal,dy22);
1576 tz = _mm_mul_ps(fscal,dz22);
1578 /* Update vectorial force */
1579 fix2 = _mm_add_ps(fix2,tx);
1580 fiy2 = _mm_add_ps(fiy2,ty);
1581 fiz2 = _mm_add_ps(fiz2,tz);
1583 fjx2 = _mm_add_ps(fjx2,tx);
1584 fjy2 = _mm_add_ps(fjy2,ty);
1585 fjz2 = _mm_add_ps(fjz2,tz);
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 /* REACTION-FIELD ELECTROSTATICS */
1592 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1596 fscal = _mm_andnot_ps(dummy_mask,fscal);
1598 /* Calculate temporary vectorial force */
1599 tx = _mm_mul_ps(fscal,dx23);
1600 ty = _mm_mul_ps(fscal,dy23);
1601 tz = _mm_mul_ps(fscal,dz23);
1603 /* Update vectorial force */
1604 fix2 = _mm_add_ps(fix2,tx);
1605 fiy2 = _mm_add_ps(fiy2,ty);
1606 fiz2 = _mm_add_ps(fiz2,tz);
1608 fjx3 = _mm_add_ps(fjx3,tx);
1609 fjy3 = _mm_add_ps(fjy3,ty);
1610 fjz3 = _mm_add_ps(fjz3,tz);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 /* REACTION-FIELD ELECTROSTATICS */
1617 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1621 fscal = _mm_andnot_ps(dummy_mask,fscal);
1623 /* Calculate temporary vectorial force */
1624 tx = _mm_mul_ps(fscal,dx31);
1625 ty = _mm_mul_ps(fscal,dy31);
1626 tz = _mm_mul_ps(fscal,dz31);
1628 /* Update vectorial force */
1629 fix3 = _mm_add_ps(fix3,tx);
1630 fiy3 = _mm_add_ps(fiy3,ty);
1631 fiz3 = _mm_add_ps(fiz3,tz);
1633 fjx1 = _mm_add_ps(fjx1,tx);
1634 fjy1 = _mm_add_ps(fjy1,ty);
1635 fjz1 = _mm_add_ps(fjz1,tz);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 /* REACTION-FIELD ELECTROSTATICS */
1642 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1646 fscal = _mm_andnot_ps(dummy_mask,fscal);
1648 /* Calculate temporary vectorial force */
1649 tx = _mm_mul_ps(fscal,dx32);
1650 ty = _mm_mul_ps(fscal,dy32);
1651 tz = _mm_mul_ps(fscal,dz32);
1653 /* Update vectorial force */
1654 fix3 = _mm_add_ps(fix3,tx);
1655 fiy3 = _mm_add_ps(fiy3,ty);
1656 fiz3 = _mm_add_ps(fiz3,tz);
1658 fjx2 = _mm_add_ps(fjx2,tx);
1659 fjy2 = _mm_add_ps(fjy2,ty);
1660 fjz2 = _mm_add_ps(fjz2,tz);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 /* REACTION-FIELD ELECTROSTATICS */
1667 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1671 fscal = _mm_andnot_ps(dummy_mask,fscal);
1673 /* Calculate temporary vectorial force */
1674 tx = _mm_mul_ps(fscal,dx33);
1675 ty = _mm_mul_ps(fscal,dy33);
1676 tz = _mm_mul_ps(fscal,dz33);
1678 /* Update vectorial force */
1679 fix3 = _mm_add_ps(fix3,tx);
1680 fiy3 = _mm_add_ps(fiy3,ty);
1681 fiz3 = _mm_add_ps(fiz3,tz);
1683 fjx3 = _mm_add_ps(fjx3,tx);
1684 fjy3 = _mm_add_ps(fjy3,ty);
1685 fjz3 = _mm_add_ps(fjz3,tz);
1687 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,
1688 f+j_coord_offsetC+DIM,f+j_coord_offsetD+DIM,
1689 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1691 /* Inner loop uses 243 flops */
1694 /* End of innermost loop */
1696 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1697 f+i_coord_offset+DIM,fshift+i_shift_offset);
1699 /* Increment number of inner iterations */
1700 inneriter += j_index_end - j_index_start;
1702 /* Outer loop uses 27 flops */
1705 /* Increment number of outer iterations */
1708 /* Update outer/inner flops */
1710 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*27 + inneriter*243);