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_ElecRFCut_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_ElecRFCut_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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
116 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
117 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
119 jq1 = _mm_set1_ps(charge[inr+1]);
120 jq2 = _mm_set1_ps(charge[inr+2]);
121 jq3 = _mm_set1_ps(charge[inr+3]);
122 qq11 = _mm_mul_ps(iq1,jq1);
123 qq12 = _mm_mul_ps(iq1,jq2);
124 qq13 = _mm_mul_ps(iq1,jq3);
125 qq21 = _mm_mul_ps(iq2,jq1);
126 qq22 = _mm_mul_ps(iq2,jq2);
127 qq23 = _mm_mul_ps(iq2,jq3);
128 qq31 = _mm_mul_ps(iq3,jq1);
129 qq32 = _mm_mul_ps(iq3,jq2);
130 qq33 = _mm_mul_ps(iq3,jq3);
132 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
133 rcutoff_scalar = fr->rcoulomb;
134 rcutoff = _mm_set1_ps(rcutoff_scalar);
135 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
168 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix1 = _mm_setzero_ps();
171 fiy1 = _mm_setzero_ps();
172 fiz1 = _mm_setzero_ps();
173 fix2 = _mm_setzero_ps();
174 fiy2 = _mm_setzero_ps();
175 fiz2 = _mm_setzero_ps();
176 fix3 = _mm_setzero_ps();
177 fiy3 = _mm_setzero_ps();
178 fiz3 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
199 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
200 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
202 /* Calculate displacement vector */
203 dx11 = _mm_sub_ps(ix1,jx1);
204 dy11 = _mm_sub_ps(iy1,jy1);
205 dz11 = _mm_sub_ps(iz1,jz1);
206 dx12 = _mm_sub_ps(ix1,jx2);
207 dy12 = _mm_sub_ps(iy1,jy2);
208 dz12 = _mm_sub_ps(iz1,jz2);
209 dx13 = _mm_sub_ps(ix1,jx3);
210 dy13 = _mm_sub_ps(iy1,jy3);
211 dz13 = _mm_sub_ps(iz1,jz3);
212 dx21 = _mm_sub_ps(ix2,jx1);
213 dy21 = _mm_sub_ps(iy2,jy1);
214 dz21 = _mm_sub_ps(iz2,jz1);
215 dx22 = _mm_sub_ps(ix2,jx2);
216 dy22 = _mm_sub_ps(iy2,jy2);
217 dz22 = _mm_sub_ps(iz2,jz2);
218 dx23 = _mm_sub_ps(ix2,jx3);
219 dy23 = _mm_sub_ps(iy2,jy3);
220 dz23 = _mm_sub_ps(iz2,jz3);
221 dx31 = _mm_sub_ps(ix3,jx1);
222 dy31 = _mm_sub_ps(iy3,jy1);
223 dz31 = _mm_sub_ps(iz3,jz1);
224 dx32 = _mm_sub_ps(ix3,jx2);
225 dy32 = _mm_sub_ps(iy3,jy2);
226 dz32 = _mm_sub_ps(iz3,jz2);
227 dx33 = _mm_sub_ps(ix3,jx3);
228 dy33 = _mm_sub_ps(iy3,jy3);
229 dz33 = _mm_sub_ps(iz3,jz3);
231 /* Calculate squared distance and things based on it */
232 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
233 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
234 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
235 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
236 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
237 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
238 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
239 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
240 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
242 rinv11 = gmx_mm_invsqrt_ps(rsq11);
243 rinv12 = gmx_mm_invsqrt_ps(rsq12);
244 rinv13 = gmx_mm_invsqrt_ps(rsq13);
245 rinv21 = gmx_mm_invsqrt_ps(rsq21);
246 rinv22 = gmx_mm_invsqrt_ps(rsq22);
247 rinv23 = gmx_mm_invsqrt_ps(rsq23);
248 rinv31 = gmx_mm_invsqrt_ps(rsq31);
249 rinv32 = gmx_mm_invsqrt_ps(rsq32);
250 rinv33 = gmx_mm_invsqrt_ps(rsq33);
252 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
253 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
254 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
255 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
256 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
257 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
258 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
259 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
260 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
262 fjx1 = _mm_setzero_ps();
263 fjy1 = _mm_setzero_ps();
264 fjz1 = _mm_setzero_ps();
265 fjx2 = _mm_setzero_ps();
266 fjy2 = _mm_setzero_ps();
267 fjz2 = _mm_setzero_ps();
268 fjx3 = _mm_setzero_ps();
269 fjy3 = _mm_setzero_ps();
270 fjz3 = _mm_setzero_ps();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm_any_lt(rsq11,rcutoff2))
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
281 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
283 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec = _mm_and_ps(velec,cutoff_mask);
287 velecsum = _mm_add_ps(velecsum,velec);
291 fscal = _mm_and_ps(fscal,cutoff_mask);
293 /* Calculate temporary vectorial force */
294 tx = _mm_mul_ps(fscal,dx11);
295 ty = _mm_mul_ps(fscal,dy11);
296 tz = _mm_mul_ps(fscal,dz11);
298 /* Update vectorial force */
299 fix1 = _mm_add_ps(fix1,tx);
300 fiy1 = _mm_add_ps(fiy1,ty);
301 fiz1 = _mm_add_ps(fiz1,tz);
303 fjx1 = _mm_add_ps(fjx1,tx);
304 fjy1 = _mm_add_ps(fjy1,ty);
305 fjz1 = _mm_add_ps(fjz1,tz);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq12,rcutoff2))
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
318 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
320 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velec = _mm_and_ps(velec,cutoff_mask);
324 velecsum = _mm_add_ps(velecsum,velec);
328 fscal = _mm_and_ps(fscal,cutoff_mask);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx12);
332 ty = _mm_mul_ps(fscal,dy12);
333 tz = _mm_mul_ps(fscal,dz12);
335 /* Update vectorial force */
336 fix1 = _mm_add_ps(fix1,tx);
337 fiy1 = _mm_add_ps(fiy1,ty);
338 fiz1 = _mm_add_ps(fiz1,tz);
340 fjx2 = _mm_add_ps(fjx2,tx);
341 fjy2 = _mm_add_ps(fjy2,ty);
342 fjz2 = _mm_add_ps(fjz2,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq13,rcutoff2))
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
355 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
357 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_ps(velec,cutoff_mask);
361 velecsum = _mm_add_ps(velecsum,velec);
365 fscal = _mm_and_ps(fscal,cutoff_mask);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx13);
369 ty = _mm_mul_ps(fscal,dy13);
370 tz = _mm_mul_ps(fscal,dz13);
372 /* Update vectorial force */
373 fix1 = _mm_add_ps(fix1,tx);
374 fiy1 = _mm_add_ps(fiy1,ty);
375 fiz1 = _mm_add_ps(fiz1,tz);
377 fjx3 = _mm_add_ps(fjx3,tx);
378 fjy3 = _mm_add_ps(fjy3,ty);
379 fjz3 = _mm_add_ps(fjz3,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 if (gmx_mm_any_lt(rsq21,rcutoff2))
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
392 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
394 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm_and_ps(velec,cutoff_mask);
398 velecsum = _mm_add_ps(velecsum,velec);
402 fscal = _mm_and_ps(fscal,cutoff_mask);
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_ps(fscal,dx21);
406 ty = _mm_mul_ps(fscal,dy21);
407 tz = _mm_mul_ps(fscal,dz21);
409 /* Update vectorial force */
410 fix2 = _mm_add_ps(fix2,tx);
411 fiy2 = _mm_add_ps(fiy2,ty);
412 fiz2 = _mm_add_ps(fiz2,tz);
414 fjx1 = _mm_add_ps(fjx1,tx);
415 fjy1 = _mm_add_ps(fjy1,ty);
416 fjz1 = _mm_add_ps(fjz1,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm_any_lt(rsq22,rcutoff2))
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
429 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
431 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_ps(velec,cutoff_mask);
435 velecsum = _mm_add_ps(velecsum,velec);
439 fscal = _mm_and_ps(fscal,cutoff_mask);
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_ps(fscal,dx22);
443 ty = _mm_mul_ps(fscal,dy22);
444 tz = _mm_mul_ps(fscal,dz22);
446 /* Update vectorial force */
447 fix2 = _mm_add_ps(fix2,tx);
448 fiy2 = _mm_add_ps(fiy2,ty);
449 fiz2 = _mm_add_ps(fiz2,tz);
451 fjx2 = _mm_add_ps(fjx2,tx);
452 fjy2 = _mm_add_ps(fjy2,ty);
453 fjz2 = _mm_add_ps(fjz2,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 if (gmx_mm_any_lt(rsq23,rcutoff2))
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
466 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
468 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec = _mm_and_ps(velec,cutoff_mask);
472 velecsum = _mm_add_ps(velecsum,velec);
476 fscal = _mm_and_ps(fscal,cutoff_mask);
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_ps(fscal,dx23);
480 ty = _mm_mul_ps(fscal,dy23);
481 tz = _mm_mul_ps(fscal,dz23);
483 /* Update vectorial force */
484 fix2 = _mm_add_ps(fix2,tx);
485 fiy2 = _mm_add_ps(fiy2,ty);
486 fiz2 = _mm_add_ps(fiz2,tz);
488 fjx3 = _mm_add_ps(fjx3,tx);
489 fjy3 = _mm_add_ps(fjy3,ty);
490 fjz3 = _mm_add_ps(fjz3,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq31,rcutoff2))
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
503 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
505 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_and_ps(velec,cutoff_mask);
509 velecsum = _mm_add_ps(velecsum,velec);
513 fscal = _mm_and_ps(fscal,cutoff_mask);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx31);
517 ty = _mm_mul_ps(fscal,dy31);
518 tz = _mm_mul_ps(fscal,dz31);
520 /* Update vectorial force */
521 fix3 = _mm_add_ps(fix3,tx);
522 fiy3 = _mm_add_ps(fiy3,ty);
523 fiz3 = _mm_add_ps(fiz3,tz);
525 fjx1 = _mm_add_ps(fjx1,tx);
526 fjy1 = _mm_add_ps(fjy1,ty);
527 fjz1 = _mm_add_ps(fjz1,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq32,rcutoff2))
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
540 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
542 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_ps(velec,cutoff_mask);
546 velecsum = _mm_add_ps(velecsum,velec);
550 fscal = _mm_and_ps(fscal,cutoff_mask);
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_ps(fscal,dx32);
554 ty = _mm_mul_ps(fscal,dy32);
555 tz = _mm_mul_ps(fscal,dz32);
557 /* Update vectorial force */
558 fix3 = _mm_add_ps(fix3,tx);
559 fiy3 = _mm_add_ps(fiy3,ty);
560 fiz3 = _mm_add_ps(fiz3,tz);
562 fjx2 = _mm_add_ps(fjx2,tx);
563 fjy2 = _mm_add_ps(fjy2,ty);
564 fjz2 = _mm_add_ps(fjz2,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq33,rcutoff2))
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
577 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
579 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_and_ps(fscal,cutoff_mask);
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx33);
591 ty = _mm_mul_ps(fscal,dy33);
592 tz = _mm_mul_ps(fscal,dz33);
594 /* Update vectorial force */
595 fix3 = _mm_add_ps(fix3,tx);
596 fiy3 = _mm_add_ps(fiy3,ty);
597 fiz3 = _mm_add_ps(fiz3,tz);
599 fjx3 = _mm_add_ps(fjx3,tx);
600 fjy3 = _mm_add_ps(fjy3,ty);
601 fjz3 = _mm_add_ps(fjz3,tz);
605 fjptrA = f+j_coord_offsetA;
606 fjptrB = f+j_coord_offsetB;
607 fjptrC = f+j_coord_offsetC;
608 fjptrD = f+j_coord_offsetD;
610 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
611 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
613 /* Inner loop uses 324 flops */
619 /* Get j neighbor index, and coordinate index */
620 jnrlistA = jjnr[jidx];
621 jnrlistB = jjnr[jidx+1];
622 jnrlistC = jjnr[jidx+2];
623 jnrlistD = jjnr[jidx+3];
624 /* Sign of each element will be negative for non-real atoms.
625 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
626 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
628 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
629 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
630 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
631 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
632 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
633 j_coord_offsetA = DIM*jnrA;
634 j_coord_offsetB = DIM*jnrB;
635 j_coord_offsetC = DIM*jnrC;
636 j_coord_offsetD = DIM*jnrD;
638 /* load j atom coordinates */
639 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
640 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
641 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
643 /* Calculate displacement vector */
644 dx11 = _mm_sub_ps(ix1,jx1);
645 dy11 = _mm_sub_ps(iy1,jy1);
646 dz11 = _mm_sub_ps(iz1,jz1);
647 dx12 = _mm_sub_ps(ix1,jx2);
648 dy12 = _mm_sub_ps(iy1,jy2);
649 dz12 = _mm_sub_ps(iz1,jz2);
650 dx13 = _mm_sub_ps(ix1,jx3);
651 dy13 = _mm_sub_ps(iy1,jy3);
652 dz13 = _mm_sub_ps(iz1,jz3);
653 dx21 = _mm_sub_ps(ix2,jx1);
654 dy21 = _mm_sub_ps(iy2,jy1);
655 dz21 = _mm_sub_ps(iz2,jz1);
656 dx22 = _mm_sub_ps(ix2,jx2);
657 dy22 = _mm_sub_ps(iy2,jy2);
658 dz22 = _mm_sub_ps(iz2,jz2);
659 dx23 = _mm_sub_ps(ix2,jx3);
660 dy23 = _mm_sub_ps(iy2,jy3);
661 dz23 = _mm_sub_ps(iz2,jz3);
662 dx31 = _mm_sub_ps(ix3,jx1);
663 dy31 = _mm_sub_ps(iy3,jy1);
664 dz31 = _mm_sub_ps(iz3,jz1);
665 dx32 = _mm_sub_ps(ix3,jx2);
666 dy32 = _mm_sub_ps(iy3,jy2);
667 dz32 = _mm_sub_ps(iz3,jz2);
668 dx33 = _mm_sub_ps(ix3,jx3);
669 dy33 = _mm_sub_ps(iy3,jy3);
670 dz33 = _mm_sub_ps(iz3,jz3);
672 /* Calculate squared distance and things based on it */
673 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
674 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
675 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
676 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
677 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
678 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
679 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
680 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
681 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
683 rinv11 = gmx_mm_invsqrt_ps(rsq11);
684 rinv12 = gmx_mm_invsqrt_ps(rsq12);
685 rinv13 = gmx_mm_invsqrt_ps(rsq13);
686 rinv21 = gmx_mm_invsqrt_ps(rsq21);
687 rinv22 = gmx_mm_invsqrt_ps(rsq22);
688 rinv23 = gmx_mm_invsqrt_ps(rsq23);
689 rinv31 = gmx_mm_invsqrt_ps(rsq31);
690 rinv32 = gmx_mm_invsqrt_ps(rsq32);
691 rinv33 = gmx_mm_invsqrt_ps(rsq33);
693 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
694 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
695 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
696 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
697 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
698 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
699 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
700 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
701 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
703 fjx1 = _mm_setzero_ps();
704 fjy1 = _mm_setzero_ps();
705 fjz1 = _mm_setzero_ps();
706 fjx2 = _mm_setzero_ps();
707 fjy2 = _mm_setzero_ps();
708 fjz2 = _mm_setzero_ps();
709 fjx3 = _mm_setzero_ps();
710 fjy3 = _mm_setzero_ps();
711 fjz3 = _mm_setzero_ps();
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 if (gmx_mm_any_lt(rsq11,rcutoff2))
720 /* REACTION-FIELD ELECTROSTATICS */
721 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
722 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
724 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
726 /* Update potential sum for this i atom from the interaction with this j atom. */
727 velec = _mm_and_ps(velec,cutoff_mask);
728 velec = _mm_andnot_ps(dummy_mask,velec);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_and_ps(fscal,cutoff_mask);
735 fscal = _mm_andnot_ps(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_ps(fscal,dx11);
739 ty = _mm_mul_ps(fscal,dy11);
740 tz = _mm_mul_ps(fscal,dz11);
742 /* Update vectorial force */
743 fix1 = _mm_add_ps(fix1,tx);
744 fiy1 = _mm_add_ps(fiy1,ty);
745 fiz1 = _mm_add_ps(fiz1,tz);
747 fjx1 = _mm_add_ps(fjx1,tx);
748 fjy1 = _mm_add_ps(fjy1,ty);
749 fjz1 = _mm_add_ps(fjz1,tz);
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
757 if (gmx_mm_any_lt(rsq12,rcutoff2))
760 /* REACTION-FIELD ELECTROSTATICS */
761 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
762 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
764 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm_and_ps(velec,cutoff_mask);
768 velec = _mm_andnot_ps(dummy_mask,velec);
769 velecsum = _mm_add_ps(velecsum,velec);
773 fscal = _mm_and_ps(fscal,cutoff_mask);
775 fscal = _mm_andnot_ps(dummy_mask,fscal);
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_ps(fscal,dx12);
779 ty = _mm_mul_ps(fscal,dy12);
780 tz = _mm_mul_ps(fscal,dz12);
782 /* Update vectorial force */
783 fix1 = _mm_add_ps(fix1,tx);
784 fiy1 = _mm_add_ps(fiy1,ty);
785 fiz1 = _mm_add_ps(fiz1,tz);
787 fjx2 = _mm_add_ps(fjx2,tx);
788 fjy2 = _mm_add_ps(fjy2,ty);
789 fjz2 = _mm_add_ps(fjz2,tz);
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 if (gmx_mm_any_lt(rsq13,rcutoff2))
800 /* REACTION-FIELD ELECTROSTATICS */
801 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
802 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
804 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
806 /* Update potential sum for this i atom from the interaction with this j atom. */
807 velec = _mm_and_ps(velec,cutoff_mask);
808 velec = _mm_andnot_ps(dummy_mask,velec);
809 velecsum = _mm_add_ps(velecsum,velec);
813 fscal = _mm_and_ps(fscal,cutoff_mask);
815 fscal = _mm_andnot_ps(dummy_mask,fscal);
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_ps(fscal,dx13);
819 ty = _mm_mul_ps(fscal,dy13);
820 tz = _mm_mul_ps(fscal,dz13);
822 /* Update vectorial force */
823 fix1 = _mm_add_ps(fix1,tx);
824 fiy1 = _mm_add_ps(fiy1,ty);
825 fiz1 = _mm_add_ps(fiz1,tz);
827 fjx3 = _mm_add_ps(fjx3,tx);
828 fjy3 = _mm_add_ps(fjy3,ty);
829 fjz3 = _mm_add_ps(fjz3,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 if (gmx_mm_any_lt(rsq21,rcutoff2))
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
842 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
844 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_and_ps(velec,cutoff_mask);
848 velec = _mm_andnot_ps(dummy_mask,velec);
849 velecsum = _mm_add_ps(velecsum,velec);
853 fscal = _mm_and_ps(fscal,cutoff_mask);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx21);
859 ty = _mm_mul_ps(fscal,dy21);
860 tz = _mm_mul_ps(fscal,dz21);
862 /* Update vectorial force */
863 fix2 = _mm_add_ps(fix2,tx);
864 fiy2 = _mm_add_ps(fiy2,ty);
865 fiz2 = _mm_add_ps(fiz2,tz);
867 fjx1 = _mm_add_ps(fjx1,tx);
868 fjy1 = _mm_add_ps(fjy1,ty);
869 fjz1 = _mm_add_ps(fjz1,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm_any_lt(rsq22,rcutoff2))
880 /* REACTION-FIELD ELECTROSTATICS */
881 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
882 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
884 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_and_ps(velec,cutoff_mask);
888 velec = _mm_andnot_ps(dummy_mask,velec);
889 velecsum = _mm_add_ps(velecsum,velec);
893 fscal = _mm_and_ps(fscal,cutoff_mask);
895 fscal = _mm_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_ps(fscal,dx22);
899 ty = _mm_mul_ps(fscal,dy22);
900 tz = _mm_mul_ps(fscal,dz22);
902 /* Update vectorial force */
903 fix2 = _mm_add_ps(fix2,tx);
904 fiy2 = _mm_add_ps(fiy2,ty);
905 fiz2 = _mm_add_ps(fiz2,tz);
907 fjx2 = _mm_add_ps(fjx2,tx);
908 fjy2 = _mm_add_ps(fjy2,ty);
909 fjz2 = _mm_add_ps(fjz2,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq23,rcutoff2))
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
922 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
924 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_ps(velec,cutoff_mask);
928 velec = _mm_andnot_ps(dummy_mask,velec);
929 velecsum = _mm_add_ps(velecsum,velec);
933 fscal = _mm_and_ps(fscal,cutoff_mask);
935 fscal = _mm_andnot_ps(dummy_mask,fscal);
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_ps(fscal,dx23);
939 ty = _mm_mul_ps(fscal,dy23);
940 tz = _mm_mul_ps(fscal,dz23);
942 /* Update vectorial force */
943 fix2 = _mm_add_ps(fix2,tx);
944 fiy2 = _mm_add_ps(fiy2,ty);
945 fiz2 = _mm_add_ps(fiz2,tz);
947 fjx3 = _mm_add_ps(fjx3,tx);
948 fjy3 = _mm_add_ps(fjy3,ty);
949 fjz3 = _mm_add_ps(fjz3,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq31,rcutoff2))
960 /* REACTION-FIELD ELECTROSTATICS */
961 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
962 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
964 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_and_ps(velec,cutoff_mask);
968 velec = _mm_andnot_ps(dummy_mask,velec);
969 velecsum = _mm_add_ps(velecsum,velec);
973 fscal = _mm_and_ps(fscal,cutoff_mask);
975 fscal = _mm_andnot_ps(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_ps(fscal,dx31);
979 ty = _mm_mul_ps(fscal,dy31);
980 tz = _mm_mul_ps(fscal,dz31);
982 /* Update vectorial force */
983 fix3 = _mm_add_ps(fix3,tx);
984 fiy3 = _mm_add_ps(fiy3,ty);
985 fiz3 = _mm_add_ps(fiz3,tz);
987 fjx1 = _mm_add_ps(fjx1,tx);
988 fjy1 = _mm_add_ps(fjy1,ty);
989 fjz1 = _mm_add_ps(fjz1,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm_any_lt(rsq32,rcutoff2))
1000 /* REACTION-FIELD ELECTROSTATICS */
1001 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1002 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1004 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm_and_ps(velec,cutoff_mask);
1008 velec = _mm_andnot_ps(dummy_mask,velec);
1009 velecsum = _mm_add_ps(velecsum,velec);
1013 fscal = _mm_and_ps(fscal,cutoff_mask);
1015 fscal = _mm_andnot_ps(dummy_mask,fscal);
1017 /* Calculate temporary vectorial force */
1018 tx = _mm_mul_ps(fscal,dx32);
1019 ty = _mm_mul_ps(fscal,dy32);
1020 tz = _mm_mul_ps(fscal,dz32);
1022 /* Update vectorial force */
1023 fix3 = _mm_add_ps(fix3,tx);
1024 fiy3 = _mm_add_ps(fiy3,ty);
1025 fiz3 = _mm_add_ps(fiz3,tz);
1027 fjx2 = _mm_add_ps(fjx2,tx);
1028 fjy2 = _mm_add_ps(fjy2,ty);
1029 fjz2 = _mm_add_ps(fjz2,tz);
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 if (gmx_mm_any_lt(rsq33,rcutoff2))
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1042 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1044 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_and_ps(velec,cutoff_mask);
1048 velec = _mm_andnot_ps(dummy_mask,velec);
1049 velecsum = _mm_add_ps(velecsum,velec);
1053 fscal = _mm_and_ps(fscal,cutoff_mask);
1055 fscal = _mm_andnot_ps(dummy_mask,fscal);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_ps(fscal,dx33);
1059 ty = _mm_mul_ps(fscal,dy33);
1060 tz = _mm_mul_ps(fscal,dz33);
1062 /* Update vectorial force */
1063 fix3 = _mm_add_ps(fix3,tx);
1064 fiy3 = _mm_add_ps(fiy3,ty);
1065 fiz3 = _mm_add_ps(fiz3,tz);
1067 fjx3 = _mm_add_ps(fjx3,tx);
1068 fjy3 = _mm_add_ps(fjy3,ty);
1069 fjz3 = _mm_add_ps(fjz3,tz);
1073 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1074 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1075 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1076 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1078 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1079 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1081 /* Inner loop uses 324 flops */
1084 /* End of innermost loop */
1086 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1087 f+i_coord_offset+DIM,fshift+i_shift_offset);
1090 /* Update potential energies */
1091 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1093 /* Increment number of inner iterations */
1094 inneriter += j_index_end - j_index_start;
1096 /* Outer loop uses 19 flops */
1099 /* Increment number of outer iterations */
1102 /* Update outer/inner flops */
1104 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1107 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_single
1108 * Electrostatics interaction: ReactionField
1109 * VdW interaction: None
1110 * Geometry: Water4-Water4
1111 * Calculate force/pot: Force
1114 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_single
1115 (t_nblist * gmx_restrict nlist,
1116 rvec * gmx_restrict xx,
1117 rvec * gmx_restrict ff,
1118 t_forcerec * gmx_restrict fr,
1119 t_mdatoms * gmx_restrict mdatoms,
1120 nb_kernel_data_t * gmx_restrict kernel_data,
1121 t_nrnb * gmx_restrict nrnb)
1123 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1124 * just 0 for non-waters.
1125 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1126 * jnr indices corresponding to data put in the four positions in the SIMD register.
1128 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1129 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1130 int jnrA,jnrB,jnrC,jnrD;
1131 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1132 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1133 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1134 real rcutoff_scalar;
1135 real *shiftvec,*fshift,*x,*f;
1136 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1137 real scratch[4*DIM];
1138 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1140 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1142 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1144 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1145 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1146 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1147 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1148 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1149 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1150 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1151 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1152 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1153 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1154 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1155 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1156 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1157 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1158 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1159 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1160 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1162 __m128 dummy_mask,cutoff_mask;
1163 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1164 __m128 one = _mm_set1_ps(1.0);
1165 __m128 two = _mm_set1_ps(2.0);
1171 jindex = nlist->jindex;
1173 shiftidx = nlist->shift;
1175 shiftvec = fr->shift_vec[0];
1176 fshift = fr->fshift[0];
1177 facel = _mm_set1_ps(fr->epsfac);
1178 charge = mdatoms->chargeA;
1179 krf = _mm_set1_ps(fr->ic->k_rf);
1180 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1181 crf = _mm_set1_ps(fr->ic->c_rf);
1183 /* Setup water-specific parameters */
1184 inr = nlist->iinr[0];
1185 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1186 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1187 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1189 jq1 = _mm_set1_ps(charge[inr+1]);
1190 jq2 = _mm_set1_ps(charge[inr+2]);
1191 jq3 = _mm_set1_ps(charge[inr+3]);
1192 qq11 = _mm_mul_ps(iq1,jq1);
1193 qq12 = _mm_mul_ps(iq1,jq2);
1194 qq13 = _mm_mul_ps(iq1,jq3);
1195 qq21 = _mm_mul_ps(iq2,jq1);
1196 qq22 = _mm_mul_ps(iq2,jq2);
1197 qq23 = _mm_mul_ps(iq2,jq3);
1198 qq31 = _mm_mul_ps(iq3,jq1);
1199 qq32 = _mm_mul_ps(iq3,jq2);
1200 qq33 = _mm_mul_ps(iq3,jq3);
1202 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1203 rcutoff_scalar = fr->rcoulomb;
1204 rcutoff = _mm_set1_ps(rcutoff_scalar);
1205 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1207 /* Avoid stupid compiler warnings */
1208 jnrA = jnrB = jnrC = jnrD = 0;
1209 j_coord_offsetA = 0;
1210 j_coord_offsetB = 0;
1211 j_coord_offsetC = 0;
1212 j_coord_offsetD = 0;
1217 for(iidx=0;iidx<4*DIM;iidx++)
1219 scratch[iidx] = 0.0;
1222 /* Start outer loop over neighborlists */
1223 for(iidx=0; iidx<nri; iidx++)
1225 /* Load shift vector for this list */
1226 i_shift_offset = DIM*shiftidx[iidx];
1228 /* Load limits for loop over neighbors */
1229 j_index_start = jindex[iidx];
1230 j_index_end = jindex[iidx+1];
1232 /* Get outer coordinate index */
1234 i_coord_offset = DIM*inr;
1236 /* Load i particle coords and add shift vector */
1237 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1238 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1240 fix1 = _mm_setzero_ps();
1241 fiy1 = _mm_setzero_ps();
1242 fiz1 = _mm_setzero_ps();
1243 fix2 = _mm_setzero_ps();
1244 fiy2 = _mm_setzero_ps();
1245 fiz2 = _mm_setzero_ps();
1246 fix3 = _mm_setzero_ps();
1247 fiy3 = _mm_setzero_ps();
1248 fiz3 = _mm_setzero_ps();
1250 /* Start inner kernel loop */
1251 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1254 /* Get j neighbor index, and coordinate index */
1256 jnrB = jjnr[jidx+1];
1257 jnrC = jjnr[jidx+2];
1258 jnrD = jjnr[jidx+3];
1259 j_coord_offsetA = DIM*jnrA;
1260 j_coord_offsetB = DIM*jnrB;
1261 j_coord_offsetC = DIM*jnrC;
1262 j_coord_offsetD = DIM*jnrD;
1264 /* load j atom coordinates */
1265 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1266 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1267 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1269 /* Calculate displacement vector */
1270 dx11 = _mm_sub_ps(ix1,jx1);
1271 dy11 = _mm_sub_ps(iy1,jy1);
1272 dz11 = _mm_sub_ps(iz1,jz1);
1273 dx12 = _mm_sub_ps(ix1,jx2);
1274 dy12 = _mm_sub_ps(iy1,jy2);
1275 dz12 = _mm_sub_ps(iz1,jz2);
1276 dx13 = _mm_sub_ps(ix1,jx3);
1277 dy13 = _mm_sub_ps(iy1,jy3);
1278 dz13 = _mm_sub_ps(iz1,jz3);
1279 dx21 = _mm_sub_ps(ix2,jx1);
1280 dy21 = _mm_sub_ps(iy2,jy1);
1281 dz21 = _mm_sub_ps(iz2,jz1);
1282 dx22 = _mm_sub_ps(ix2,jx2);
1283 dy22 = _mm_sub_ps(iy2,jy2);
1284 dz22 = _mm_sub_ps(iz2,jz2);
1285 dx23 = _mm_sub_ps(ix2,jx3);
1286 dy23 = _mm_sub_ps(iy2,jy3);
1287 dz23 = _mm_sub_ps(iz2,jz3);
1288 dx31 = _mm_sub_ps(ix3,jx1);
1289 dy31 = _mm_sub_ps(iy3,jy1);
1290 dz31 = _mm_sub_ps(iz3,jz1);
1291 dx32 = _mm_sub_ps(ix3,jx2);
1292 dy32 = _mm_sub_ps(iy3,jy2);
1293 dz32 = _mm_sub_ps(iz3,jz2);
1294 dx33 = _mm_sub_ps(ix3,jx3);
1295 dy33 = _mm_sub_ps(iy3,jy3);
1296 dz33 = _mm_sub_ps(iz3,jz3);
1298 /* Calculate squared distance and things based on it */
1299 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1300 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1301 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1302 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1303 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1304 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1305 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1306 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1307 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1309 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1310 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1311 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1312 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1313 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1314 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1315 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1316 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1317 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1319 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1320 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1321 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1322 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1323 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1324 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1325 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1326 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1327 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1329 fjx1 = _mm_setzero_ps();
1330 fjy1 = _mm_setzero_ps();
1331 fjz1 = _mm_setzero_ps();
1332 fjx2 = _mm_setzero_ps();
1333 fjy2 = _mm_setzero_ps();
1334 fjz2 = _mm_setzero_ps();
1335 fjx3 = _mm_setzero_ps();
1336 fjy3 = _mm_setzero_ps();
1337 fjz3 = _mm_setzero_ps();
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 if (gmx_mm_any_lt(rsq11,rcutoff2))
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1349 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1353 fscal = _mm_and_ps(fscal,cutoff_mask);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm_mul_ps(fscal,dx11);
1357 ty = _mm_mul_ps(fscal,dy11);
1358 tz = _mm_mul_ps(fscal,dz11);
1360 /* Update vectorial force */
1361 fix1 = _mm_add_ps(fix1,tx);
1362 fiy1 = _mm_add_ps(fiy1,ty);
1363 fiz1 = _mm_add_ps(fiz1,tz);
1365 fjx1 = _mm_add_ps(fjx1,tx);
1366 fjy1 = _mm_add_ps(fjy1,ty);
1367 fjz1 = _mm_add_ps(fjz1,tz);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 if (gmx_mm_any_lt(rsq12,rcutoff2))
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1381 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1385 fscal = _mm_and_ps(fscal,cutoff_mask);
1387 /* Calculate temporary vectorial force */
1388 tx = _mm_mul_ps(fscal,dx12);
1389 ty = _mm_mul_ps(fscal,dy12);
1390 tz = _mm_mul_ps(fscal,dz12);
1392 /* Update vectorial force */
1393 fix1 = _mm_add_ps(fix1,tx);
1394 fiy1 = _mm_add_ps(fiy1,ty);
1395 fiz1 = _mm_add_ps(fiz1,tz);
1397 fjx2 = _mm_add_ps(fjx2,tx);
1398 fjy2 = _mm_add_ps(fjy2,ty);
1399 fjz2 = _mm_add_ps(fjz2,tz);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 if (gmx_mm_any_lt(rsq13,rcutoff2))
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1413 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1417 fscal = _mm_and_ps(fscal,cutoff_mask);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm_mul_ps(fscal,dx13);
1421 ty = _mm_mul_ps(fscal,dy13);
1422 tz = _mm_mul_ps(fscal,dz13);
1424 /* Update vectorial force */
1425 fix1 = _mm_add_ps(fix1,tx);
1426 fiy1 = _mm_add_ps(fiy1,ty);
1427 fiz1 = _mm_add_ps(fiz1,tz);
1429 fjx3 = _mm_add_ps(fjx3,tx);
1430 fjy3 = _mm_add_ps(fjy3,ty);
1431 fjz3 = _mm_add_ps(fjz3,tz);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 if (gmx_mm_any_lt(rsq21,rcutoff2))
1442 /* REACTION-FIELD ELECTROSTATICS */
1443 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1445 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1449 fscal = _mm_and_ps(fscal,cutoff_mask);
1451 /* Calculate temporary vectorial force */
1452 tx = _mm_mul_ps(fscal,dx21);
1453 ty = _mm_mul_ps(fscal,dy21);
1454 tz = _mm_mul_ps(fscal,dz21);
1456 /* Update vectorial force */
1457 fix2 = _mm_add_ps(fix2,tx);
1458 fiy2 = _mm_add_ps(fiy2,ty);
1459 fiz2 = _mm_add_ps(fiz2,tz);
1461 fjx1 = _mm_add_ps(fjx1,tx);
1462 fjy1 = _mm_add_ps(fjy1,ty);
1463 fjz1 = _mm_add_ps(fjz1,tz);
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 if (gmx_mm_any_lt(rsq22,rcutoff2))
1474 /* REACTION-FIELD ELECTROSTATICS */
1475 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1477 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1481 fscal = _mm_and_ps(fscal,cutoff_mask);
1483 /* Calculate temporary vectorial force */
1484 tx = _mm_mul_ps(fscal,dx22);
1485 ty = _mm_mul_ps(fscal,dy22);
1486 tz = _mm_mul_ps(fscal,dz22);
1488 /* Update vectorial force */
1489 fix2 = _mm_add_ps(fix2,tx);
1490 fiy2 = _mm_add_ps(fiy2,ty);
1491 fiz2 = _mm_add_ps(fiz2,tz);
1493 fjx2 = _mm_add_ps(fjx2,tx);
1494 fjy2 = _mm_add_ps(fjy2,ty);
1495 fjz2 = _mm_add_ps(fjz2,tz);
1499 /**************************
1500 * CALCULATE INTERACTIONS *
1501 **************************/
1503 if (gmx_mm_any_lt(rsq23,rcutoff2))
1506 /* REACTION-FIELD ELECTROSTATICS */
1507 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1509 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1513 fscal = _mm_and_ps(fscal,cutoff_mask);
1515 /* Calculate temporary vectorial force */
1516 tx = _mm_mul_ps(fscal,dx23);
1517 ty = _mm_mul_ps(fscal,dy23);
1518 tz = _mm_mul_ps(fscal,dz23);
1520 /* Update vectorial force */
1521 fix2 = _mm_add_ps(fix2,tx);
1522 fiy2 = _mm_add_ps(fiy2,ty);
1523 fiz2 = _mm_add_ps(fiz2,tz);
1525 fjx3 = _mm_add_ps(fjx3,tx);
1526 fjy3 = _mm_add_ps(fjy3,ty);
1527 fjz3 = _mm_add_ps(fjz3,tz);
1531 /**************************
1532 * CALCULATE INTERACTIONS *
1533 **************************/
1535 if (gmx_mm_any_lt(rsq31,rcutoff2))
1538 /* REACTION-FIELD ELECTROSTATICS */
1539 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1541 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1545 fscal = _mm_and_ps(fscal,cutoff_mask);
1547 /* Calculate temporary vectorial force */
1548 tx = _mm_mul_ps(fscal,dx31);
1549 ty = _mm_mul_ps(fscal,dy31);
1550 tz = _mm_mul_ps(fscal,dz31);
1552 /* Update vectorial force */
1553 fix3 = _mm_add_ps(fix3,tx);
1554 fiy3 = _mm_add_ps(fiy3,ty);
1555 fiz3 = _mm_add_ps(fiz3,tz);
1557 fjx1 = _mm_add_ps(fjx1,tx);
1558 fjy1 = _mm_add_ps(fjy1,ty);
1559 fjz1 = _mm_add_ps(fjz1,tz);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 if (gmx_mm_any_lt(rsq32,rcutoff2))
1570 /* REACTION-FIELD ELECTROSTATICS */
1571 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1573 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1577 fscal = _mm_and_ps(fscal,cutoff_mask);
1579 /* Calculate temporary vectorial force */
1580 tx = _mm_mul_ps(fscal,dx32);
1581 ty = _mm_mul_ps(fscal,dy32);
1582 tz = _mm_mul_ps(fscal,dz32);
1584 /* Update vectorial force */
1585 fix3 = _mm_add_ps(fix3,tx);
1586 fiy3 = _mm_add_ps(fiy3,ty);
1587 fiz3 = _mm_add_ps(fiz3,tz);
1589 fjx2 = _mm_add_ps(fjx2,tx);
1590 fjy2 = _mm_add_ps(fjy2,ty);
1591 fjz2 = _mm_add_ps(fjz2,tz);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 if (gmx_mm_any_lt(rsq33,rcutoff2))
1602 /* REACTION-FIELD ELECTROSTATICS */
1603 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1605 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1609 fscal = _mm_and_ps(fscal,cutoff_mask);
1611 /* Calculate temporary vectorial force */
1612 tx = _mm_mul_ps(fscal,dx33);
1613 ty = _mm_mul_ps(fscal,dy33);
1614 tz = _mm_mul_ps(fscal,dz33);
1616 /* Update vectorial force */
1617 fix3 = _mm_add_ps(fix3,tx);
1618 fiy3 = _mm_add_ps(fiy3,ty);
1619 fiz3 = _mm_add_ps(fiz3,tz);
1621 fjx3 = _mm_add_ps(fjx3,tx);
1622 fjy3 = _mm_add_ps(fjy3,ty);
1623 fjz3 = _mm_add_ps(fjz3,tz);
1627 fjptrA = f+j_coord_offsetA;
1628 fjptrB = f+j_coord_offsetB;
1629 fjptrC = f+j_coord_offsetC;
1630 fjptrD = f+j_coord_offsetD;
1632 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1633 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1635 /* Inner loop uses 270 flops */
1638 if(jidx<j_index_end)
1641 /* Get j neighbor index, and coordinate index */
1642 jnrlistA = jjnr[jidx];
1643 jnrlistB = jjnr[jidx+1];
1644 jnrlistC = jjnr[jidx+2];
1645 jnrlistD = jjnr[jidx+3];
1646 /* Sign of each element will be negative for non-real atoms.
1647 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1648 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1650 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1651 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1652 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1653 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1654 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1655 j_coord_offsetA = DIM*jnrA;
1656 j_coord_offsetB = DIM*jnrB;
1657 j_coord_offsetC = DIM*jnrC;
1658 j_coord_offsetD = DIM*jnrD;
1660 /* load j atom coordinates */
1661 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1662 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1663 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1665 /* Calculate displacement vector */
1666 dx11 = _mm_sub_ps(ix1,jx1);
1667 dy11 = _mm_sub_ps(iy1,jy1);
1668 dz11 = _mm_sub_ps(iz1,jz1);
1669 dx12 = _mm_sub_ps(ix1,jx2);
1670 dy12 = _mm_sub_ps(iy1,jy2);
1671 dz12 = _mm_sub_ps(iz1,jz2);
1672 dx13 = _mm_sub_ps(ix1,jx3);
1673 dy13 = _mm_sub_ps(iy1,jy3);
1674 dz13 = _mm_sub_ps(iz1,jz3);
1675 dx21 = _mm_sub_ps(ix2,jx1);
1676 dy21 = _mm_sub_ps(iy2,jy1);
1677 dz21 = _mm_sub_ps(iz2,jz1);
1678 dx22 = _mm_sub_ps(ix2,jx2);
1679 dy22 = _mm_sub_ps(iy2,jy2);
1680 dz22 = _mm_sub_ps(iz2,jz2);
1681 dx23 = _mm_sub_ps(ix2,jx3);
1682 dy23 = _mm_sub_ps(iy2,jy3);
1683 dz23 = _mm_sub_ps(iz2,jz3);
1684 dx31 = _mm_sub_ps(ix3,jx1);
1685 dy31 = _mm_sub_ps(iy3,jy1);
1686 dz31 = _mm_sub_ps(iz3,jz1);
1687 dx32 = _mm_sub_ps(ix3,jx2);
1688 dy32 = _mm_sub_ps(iy3,jy2);
1689 dz32 = _mm_sub_ps(iz3,jz2);
1690 dx33 = _mm_sub_ps(ix3,jx3);
1691 dy33 = _mm_sub_ps(iy3,jy3);
1692 dz33 = _mm_sub_ps(iz3,jz3);
1694 /* Calculate squared distance and things based on it */
1695 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1696 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1697 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1698 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1699 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1700 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1701 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1702 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1703 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1705 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1706 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1707 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1708 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1709 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1710 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1711 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1712 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1713 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1715 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1716 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1717 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1718 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1719 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1720 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1721 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1722 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1723 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1725 fjx1 = _mm_setzero_ps();
1726 fjy1 = _mm_setzero_ps();
1727 fjz1 = _mm_setzero_ps();
1728 fjx2 = _mm_setzero_ps();
1729 fjy2 = _mm_setzero_ps();
1730 fjz2 = _mm_setzero_ps();
1731 fjx3 = _mm_setzero_ps();
1732 fjy3 = _mm_setzero_ps();
1733 fjz3 = _mm_setzero_ps();
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 if (gmx_mm_any_lt(rsq11,rcutoff2))
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1745 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1749 fscal = _mm_and_ps(fscal,cutoff_mask);
1751 fscal = _mm_andnot_ps(dummy_mask,fscal);
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_ps(fscal,dx11);
1755 ty = _mm_mul_ps(fscal,dy11);
1756 tz = _mm_mul_ps(fscal,dz11);
1758 /* Update vectorial force */
1759 fix1 = _mm_add_ps(fix1,tx);
1760 fiy1 = _mm_add_ps(fiy1,ty);
1761 fiz1 = _mm_add_ps(fiz1,tz);
1763 fjx1 = _mm_add_ps(fjx1,tx);
1764 fjy1 = _mm_add_ps(fjy1,ty);
1765 fjz1 = _mm_add_ps(fjz1,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 if (gmx_mm_any_lt(rsq12,rcutoff2))
1776 /* REACTION-FIELD ELECTROSTATICS */
1777 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1779 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1783 fscal = _mm_and_ps(fscal,cutoff_mask);
1785 fscal = _mm_andnot_ps(dummy_mask,fscal);
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_ps(fscal,dx12);
1789 ty = _mm_mul_ps(fscal,dy12);
1790 tz = _mm_mul_ps(fscal,dz12);
1792 /* Update vectorial force */
1793 fix1 = _mm_add_ps(fix1,tx);
1794 fiy1 = _mm_add_ps(fiy1,ty);
1795 fiz1 = _mm_add_ps(fiz1,tz);
1797 fjx2 = _mm_add_ps(fjx2,tx);
1798 fjy2 = _mm_add_ps(fjy2,ty);
1799 fjz2 = _mm_add_ps(fjz2,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 if (gmx_mm_any_lt(rsq13,rcutoff2))
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1813 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1817 fscal = _mm_and_ps(fscal,cutoff_mask);
1819 fscal = _mm_andnot_ps(dummy_mask,fscal);
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_ps(fscal,dx13);
1823 ty = _mm_mul_ps(fscal,dy13);
1824 tz = _mm_mul_ps(fscal,dz13);
1826 /* Update vectorial force */
1827 fix1 = _mm_add_ps(fix1,tx);
1828 fiy1 = _mm_add_ps(fiy1,ty);
1829 fiz1 = _mm_add_ps(fiz1,tz);
1831 fjx3 = _mm_add_ps(fjx3,tx);
1832 fjy3 = _mm_add_ps(fjy3,ty);
1833 fjz3 = _mm_add_ps(fjz3,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq21,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1847 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1851 fscal = _mm_and_ps(fscal,cutoff_mask);
1853 fscal = _mm_andnot_ps(dummy_mask,fscal);
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_ps(fscal,dx21);
1857 ty = _mm_mul_ps(fscal,dy21);
1858 tz = _mm_mul_ps(fscal,dz21);
1860 /* Update vectorial force */
1861 fix2 = _mm_add_ps(fix2,tx);
1862 fiy2 = _mm_add_ps(fiy2,ty);
1863 fiz2 = _mm_add_ps(fiz2,tz);
1865 fjx1 = _mm_add_ps(fjx1,tx);
1866 fjy1 = _mm_add_ps(fjy1,ty);
1867 fjz1 = _mm_add_ps(fjz1,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq22,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1881 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1885 fscal = _mm_and_ps(fscal,cutoff_mask);
1887 fscal = _mm_andnot_ps(dummy_mask,fscal);
1889 /* Calculate temporary vectorial force */
1890 tx = _mm_mul_ps(fscal,dx22);
1891 ty = _mm_mul_ps(fscal,dy22);
1892 tz = _mm_mul_ps(fscal,dz22);
1894 /* Update vectorial force */
1895 fix2 = _mm_add_ps(fix2,tx);
1896 fiy2 = _mm_add_ps(fiy2,ty);
1897 fiz2 = _mm_add_ps(fiz2,tz);
1899 fjx2 = _mm_add_ps(fjx2,tx);
1900 fjy2 = _mm_add_ps(fjy2,ty);
1901 fjz2 = _mm_add_ps(fjz2,tz);
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 if (gmx_mm_any_lt(rsq23,rcutoff2))
1912 /* REACTION-FIELD ELECTROSTATICS */
1913 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1915 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1919 fscal = _mm_and_ps(fscal,cutoff_mask);
1921 fscal = _mm_andnot_ps(dummy_mask,fscal);
1923 /* Calculate temporary vectorial force */
1924 tx = _mm_mul_ps(fscal,dx23);
1925 ty = _mm_mul_ps(fscal,dy23);
1926 tz = _mm_mul_ps(fscal,dz23);
1928 /* Update vectorial force */
1929 fix2 = _mm_add_ps(fix2,tx);
1930 fiy2 = _mm_add_ps(fiy2,ty);
1931 fiz2 = _mm_add_ps(fiz2,tz);
1933 fjx3 = _mm_add_ps(fjx3,tx);
1934 fjy3 = _mm_add_ps(fjy3,ty);
1935 fjz3 = _mm_add_ps(fjz3,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 if (gmx_mm_any_lt(rsq31,rcutoff2))
1946 /* REACTION-FIELD ELECTROSTATICS */
1947 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1949 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1953 fscal = _mm_and_ps(fscal,cutoff_mask);
1955 fscal = _mm_andnot_ps(dummy_mask,fscal);
1957 /* Calculate temporary vectorial force */
1958 tx = _mm_mul_ps(fscal,dx31);
1959 ty = _mm_mul_ps(fscal,dy31);
1960 tz = _mm_mul_ps(fscal,dz31);
1962 /* Update vectorial force */
1963 fix3 = _mm_add_ps(fix3,tx);
1964 fiy3 = _mm_add_ps(fiy3,ty);
1965 fiz3 = _mm_add_ps(fiz3,tz);
1967 fjx1 = _mm_add_ps(fjx1,tx);
1968 fjy1 = _mm_add_ps(fjy1,ty);
1969 fjz1 = _mm_add_ps(fjz1,tz);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 if (gmx_mm_any_lt(rsq32,rcutoff2))
1980 /* REACTION-FIELD ELECTROSTATICS */
1981 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1983 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1987 fscal = _mm_and_ps(fscal,cutoff_mask);
1989 fscal = _mm_andnot_ps(dummy_mask,fscal);
1991 /* Calculate temporary vectorial force */
1992 tx = _mm_mul_ps(fscal,dx32);
1993 ty = _mm_mul_ps(fscal,dy32);
1994 tz = _mm_mul_ps(fscal,dz32);
1996 /* Update vectorial force */
1997 fix3 = _mm_add_ps(fix3,tx);
1998 fiy3 = _mm_add_ps(fiy3,ty);
1999 fiz3 = _mm_add_ps(fiz3,tz);
2001 fjx2 = _mm_add_ps(fjx2,tx);
2002 fjy2 = _mm_add_ps(fjy2,ty);
2003 fjz2 = _mm_add_ps(fjz2,tz);
2007 /**************************
2008 * CALCULATE INTERACTIONS *
2009 **************************/
2011 if (gmx_mm_any_lt(rsq33,rcutoff2))
2014 /* REACTION-FIELD ELECTROSTATICS */
2015 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2017 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2021 fscal = _mm_and_ps(fscal,cutoff_mask);
2023 fscal = _mm_andnot_ps(dummy_mask,fscal);
2025 /* Calculate temporary vectorial force */
2026 tx = _mm_mul_ps(fscal,dx33);
2027 ty = _mm_mul_ps(fscal,dy33);
2028 tz = _mm_mul_ps(fscal,dz33);
2030 /* Update vectorial force */
2031 fix3 = _mm_add_ps(fix3,tx);
2032 fiy3 = _mm_add_ps(fiy3,ty);
2033 fiz3 = _mm_add_ps(fiz3,tz);
2035 fjx3 = _mm_add_ps(fjx3,tx);
2036 fjy3 = _mm_add_ps(fjy3,ty);
2037 fjz3 = _mm_add_ps(fjz3,tz);
2041 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2042 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2043 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2044 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2046 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2047 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2049 /* Inner loop uses 270 flops */
2052 /* End of innermost loop */
2054 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2055 f+i_coord_offset+DIM,fshift+i_shift_offset);
2057 /* Increment number of inner iterations */
2058 inneriter += j_index_end - j_index_start;
2060 /* Outer loop uses 18 flops */
2063 /* Increment number of outer iterations */
2066 /* Update outer/inner flops */
2068 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);