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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse4_1_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_single
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
89 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
91 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
93 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
94 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
95 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
96 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
97 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
98 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
99 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
100 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
101 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
102 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
103 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
126 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
127 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
129 jq1 = _mm_set1_ps(charge[inr+1]);
130 jq2 = _mm_set1_ps(charge[inr+2]);
131 jq3 = _mm_set1_ps(charge[inr+3]);
132 qq11 = _mm_mul_ps(iq1,jq1);
133 qq12 = _mm_mul_ps(iq1,jq2);
134 qq13 = _mm_mul_ps(iq1,jq3);
135 qq21 = _mm_mul_ps(iq2,jq1);
136 qq22 = _mm_mul_ps(iq2,jq2);
137 qq23 = _mm_mul_ps(iq2,jq3);
138 qq31 = _mm_mul_ps(iq3,jq1);
139 qq32 = _mm_mul_ps(iq3,jq2);
140 qq33 = _mm_mul_ps(iq3,jq3);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
173 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
181 fix3 = _mm_setzero_ps();
182 fiy3 = _mm_setzero_ps();
183 fiz3 = _mm_setzero_ps();
185 /* Reset potential sums */
186 velecsum = _mm_setzero_ps();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
204 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
205 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
207 /* Calculate displacement vector */
208 dx11 = _mm_sub_ps(ix1,jx1);
209 dy11 = _mm_sub_ps(iy1,jy1);
210 dz11 = _mm_sub_ps(iz1,jz1);
211 dx12 = _mm_sub_ps(ix1,jx2);
212 dy12 = _mm_sub_ps(iy1,jy2);
213 dz12 = _mm_sub_ps(iz1,jz2);
214 dx13 = _mm_sub_ps(ix1,jx3);
215 dy13 = _mm_sub_ps(iy1,jy3);
216 dz13 = _mm_sub_ps(iz1,jz3);
217 dx21 = _mm_sub_ps(ix2,jx1);
218 dy21 = _mm_sub_ps(iy2,jy1);
219 dz21 = _mm_sub_ps(iz2,jz1);
220 dx22 = _mm_sub_ps(ix2,jx2);
221 dy22 = _mm_sub_ps(iy2,jy2);
222 dz22 = _mm_sub_ps(iz2,jz2);
223 dx23 = _mm_sub_ps(ix2,jx3);
224 dy23 = _mm_sub_ps(iy2,jy3);
225 dz23 = _mm_sub_ps(iz2,jz3);
226 dx31 = _mm_sub_ps(ix3,jx1);
227 dy31 = _mm_sub_ps(iy3,jy1);
228 dz31 = _mm_sub_ps(iz3,jz1);
229 dx32 = _mm_sub_ps(ix3,jx2);
230 dy32 = _mm_sub_ps(iy3,jy2);
231 dz32 = _mm_sub_ps(iz3,jz2);
232 dx33 = _mm_sub_ps(ix3,jx3);
233 dy33 = _mm_sub_ps(iy3,jy3);
234 dz33 = _mm_sub_ps(iz3,jz3);
236 /* Calculate squared distance and things based on it */
237 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
238 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
239 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
240 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
241 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
242 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
243 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
244 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
245 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
247 rinv11 = sse41_invsqrt_f(rsq11);
248 rinv12 = sse41_invsqrt_f(rsq12);
249 rinv13 = sse41_invsqrt_f(rsq13);
250 rinv21 = sse41_invsqrt_f(rsq21);
251 rinv22 = sse41_invsqrt_f(rsq22);
252 rinv23 = sse41_invsqrt_f(rsq23);
253 rinv31 = sse41_invsqrt_f(rsq31);
254 rinv32 = sse41_invsqrt_f(rsq32);
255 rinv33 = sse41_invsqrt_f(rsq33);
257 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
258 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
259 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
260 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
261 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
262 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
263 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
264 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
265 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
267 fjx1 = _mm_setzero_ps();
268 fjy1 = _mm_setzero_ps();
269 fjz1 = _mm_setzero_ps();
270 fjx2 = _mm_setzero_ps();
271 fjy2 = _mm_setzero_ps();
272 fjz2 = _mm_setzero_ps();
273 fjx3 = _mm_setzero_ps();
274 fjy3 = _mm_setzero_ps();
275 fjz3 = _mm_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 /* COULOMB ELECTROSTATICS */
282 velec = _mm_mul_ps(qq11,rinv11);
283 felec = _mm_mul_ps(velec,rinvsq11);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velecsum = _mm_add_ps(velecsum,velec);
290 /* Calculate temporary vectorial force */
291 tx = _mm_mul_ps(fscal,dx11);
292 ty = _mm_mul_ps(fscal,dy11);
293 tz = _mm_mul_ps(fscal,dz11);
295 /* Update vectorial force */
296 fix1 = _mm_add_ps(fix1,tx);
297 fiy1 = _mm_add_ps(fiy1,ty);
298 fiz1 = _mm_add_ps(fiz1,tz);
300 fjx1 = _mm_add_ps(fjx1,tx);
301 fjy1 = _mm_add_ps(fjy1,ty);
302 fjz1 = _mm_add_ps(fjz1,tz);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* COULOMB ELECTROSTATICS */
309 velec = _mm_mul_ps(qq12,rinv12);
310 felec = _mm_mul_ps(velec,rinvsq12);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_ps(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx12);
319 ty = _mm_mul_ps(fscal,dy12);
320 tz = _mm_mul_ps(fscal,dz12);
322 /* Update vectorial force */
323 fix1 = _mm_add_ps(fix1,tx);
324 fiy1 = _mm_add_ps(fiy1,ty);
325 fiz1 = _mm_add_ps(fiz1,tz);
327 fjx2 = _mm_add_ps(fjx2,tx);
328 fjy2 = _mm_add_ps(fjy2,ty);
329 fjz2 = _mm_add_ps(fjz2,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* COULOMB ELECTROSTATICS */
336 velec = _mm_mul_ps(qq13,rinv13);
337 felec = _mm_mul_ps(velec,rinvsq13);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_ps(velecsum,velec);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_ps(fscal,dx13);
346 ty = _mm_mul_ps(fscal,dy13);
347 tz = _mm_mul_ps(fscal,dz13);
349 /* Update vectorial force */
350 fix1 = _mm_add_ps(fix1,tx);
351 fiy1 = _mm_add_ps(fiy1,ty);
352 fiz1 = _mm_add_ps(fiz1,tz);
354 fjx3 = _mm_add_ps(fjx3,tx);
355 fjy3 = _mm_add_ps(fjy3,ty);
356 fjz3 = _mm_add_ps(fjz3,tz);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 /* COULOMB ELECTROSTATICS */
363 velec = _mm_mul_ps(qq21,rinv21);
364 felec = _mm_mul_ps(velec,rinvsq21);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velecsum = _mm_add_ps(velecsum,velec);
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_ps(fscal,dx21);
373 ty = _mm_mul_ps(fscal,dy21);
374 tz = _mm_mul_ps(fscal,dz21);
376 /* Update vectorial force */
377 fix2 = _mm_add_ps(fix2,tx);
378 fiy2 = _mm_add_ps(fiy2,ty);
379 fiz2 = _mm_add_ps(fiz2,tz);
381 fjx1 = _mm_add_ps(fjx1,tx);
382 fjy1 = _mm_add_ps(fjy1,ty);
383 fjz1 = _mm_add_ps(fjz1,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 /* COULOMB ELECTROSTATICS */
390 velec = _mm_mul_ps(qq22,rinv22);
391 felec = _mm_mul_ps(velec,rinvsq22);
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm_mul_ps(fscal,dx22);
400 ty = _mm_mul_ps(fscal,dy22);
401 tz = _mm_mul_ps(fscal,dz22);
403 /* Update vectorial force */
404 fix2 = _mm_add_ps(fix2,tx);
405 fiy2 = _mm_add_ps(fiy2,ty);
406 fiz2 = _mm_add_ps(fiz2,tz);
408 fjx2 = _mm_add_ps(fjx2,tx);
409 fjy2 = _mm_add_ps(fjy2,ty);
410 fjz2 = _mm_add_ps(fjz2,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 /* COULOMB ELECTROSTATICS */
417 velec = _mm_mul_ps(qq23,rinv23);
418 felec = _mm_mul_ps(velec,rinvsq23);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm_add_ps(velecsum,velec);
425 /* Calculate temporary vectorial force */
426 tx = _mm_mul_ps(fscal,dx23);
427 ty = _mm_mul_ps(fscal,dy23);
428 tz = _mm_mul_ps(fscal,dz23);
430 /* Update vectorial force */
431 fix2 = _mm_add_ps(fix2,tx);
432 fiy2 = _mm_add_ps(fiy2,ty);
433 fiz2 = _mm_add_ps(fiz2,tz);
435 fjx3 = _mm_add_ps(fjx3,tx);
436 fjy3 = _mm_add_ps(fjy3,ty);
437 fjz3 = _mm_add_ps(fjz3,tz);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* COULOMB ELECTROSTATICS */
444 velec = _mm_mul_ps(qq31,rinv31);
445 felec = _mm_mul_ps(velec,rinvsq31);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm_add_ps(velecsum,velec);
452 /* Calculate temporary vectorial force */
453 tx = _mm_mul_ps(fscal,dx31);
454 ty = _mm_mul_ps(fscal,dy31);
455 tz = _mm_mul_ps(fscal,dz31);
457 /* Update vectorial force */
458 fix3 = _mm_add_ps(fix3,tx);
459 fiy3 = _mm_add_ps(fiy3,ty);
460 fiz3 = _mm_add_ps(fiz3,tz);
462 fjx1 = _mm_add_ps(fjx1,tx);
463 fjy1 = _mm_add_ps(fjy1,ty);
464 fjz1 = _mm_add_ps(fjz1,tz);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 /* COULOMB ELECTROSTATICS */
471 velec = _mm_mul_ps(qq32,rinv32);
472 felec = _mm_mul_ps(velec,rinvsq32);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velecsum = _mm_add_ps(velecsum,velec);
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_ps(fscal,dx32);
481 ty = _mm_mul_ps(fscal,dy32);
482 tz = _mm_mul_ps(fscal,dz32);
484 /* Update vectorial force */
485 fix3 = _mm_add_ps(fix3,tx);
486 fiy3 = _mm_add_ps(fiy3,ty);
487 fiz3 = _mm_add_ps(fiz3,tz);
489 fjx2 = _mm_add_ps(fjx2,tx);
490 fjy2 = _mm_add_ps(fjy2,ty);
491 fjz2 = _mm_add_ps(fjz2,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 /* COULOMB ELECTROSTATICS */
498 velec = _mm_mul_ps(qq33,rinv33);
499 felec = _mm_mul_ps(velec,rinvsq33);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velecsum = _mm_add_ps(velecsum,velec);
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx33);
508 ty = _mm_mul_ps(fscal,dy33);
509 tz = _mm_mul_ps(fscal,dz33);
511 /* Update vectorial force */
512 fix3 = _mm_add_ps(fix3,tx);
513 fiy3 = _mm_add_ps(fiy3,ty);
514 fiz3 = _mm_add_ps(fiz3,tz);
516 fjx3 = _mm_add_ps(fjx3,tx);
517 fjy3 = _mm_add_ps(fjy3,ty);
518 fjz3 = _mm_add_ps(fjz3,tz);
520 fjptrA = f+j_coord_offsetA;
521 fjptrB = f+j_coord_offsetB;
522 fjptrC = f+j_coord_offsetC;
523 fjptrD = f+j_coord_offsetD;
525 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
526 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
528 /* Inner loop uses 252 flops */
534 /* Get j neighbor index, and coordinate index */
535 jnrlistA = jjnr[jidx];
536 jnrlistB = jjnr[jidx+1];
537 jnrlistC = jjnr[jidx+2];
538 jnrlistD = jjnr[jidx+3];
539 /* Sign of each element will be negative for non-real atoms.
540 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
541 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
543 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
544 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
545 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
546 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
547 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
548 j_coord_offsetA = DIM*jnrA;
549 j_coord_offsetB = DIM*jnrB;
550 j_coord_offsetC = DIM*jnrC;
551 j_coord_offsetD = DIM*jnrD;
553 /* load j atom coordinates */
554 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
555 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
556 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
558 /* Calculate displacement vector */
559 dx11 = _mm_sub_ps(ix1,jx1);
560 dy11 = _mm_sub_ps(iy1,jy1);
561 dz11 = _mm_sub_ps(iz1,jz1);
562 dx12 = _mm_sub_ps(ix1,jx2);
563 dy12 = _mm_sub_ps(iy1,jy2);
564 dz12 = _mm_sub_ps(iz1,jz2);
565 dx13 = _mm_sub_ps(ix1,jx3);
566 dy13 = _mm_sub_ps(iy1,jy3);
567 dz13 = _mm_sub_ps(iz1,jz3);
568 dx21 = _mm_sub_ps(ix2,jx1);
569 dy21 = _mm_sub_ps(iy2,jy1);
570 dz21 = _mm_sub_ps(iz2,jz1);
571 dx22 = _mm_sub_ps(ix2,jx2);
572 dy22 = _mm_sub_ps(iy2,jy2);
573 dz22 = _mm_sub_ps(iz2,jz2);
574 dx23 = _mm_sub_ps(ix2,jx3);
575 dy23 = _mm_sub_ps(iy2,jy3);
576 dz23 = _mm_sub_ps(iz2,jz3);
577 dx31 = _mm_sub_ps(ix3,jx1);
578 dy31 = _mm_sub_ps(iy3,jy1);
579 dz31 = _mm_sub_ps(iz3,jz1);
580 dx32 = _mm_sub_ps(ix3,jx2);
581 dy32 = _mm_sub_ps(iy3,jy2);
582 dz32 = _mm_sub_ps(iz3,jz2);
583 dx33 = _mm_sub_ps(ix3,jx3);
584 dy33 = _mm_sub_ps(iy3,jy3);
585 dz33 = _mm_sub_ps(iz3,jz3);
587 /* Calculate squared distance and things based on it */
588 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
589 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
590 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
591 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
592 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
593 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
594 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
595 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
596 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
598 rinv11 = sse41_invsqrt_f(rsq11);
599 rinv12 = sse41_invsqrt_f(rsq12);
600 rinv13 = sse41_invsqrt_f(rsq13);
601 rinv21 = sse41_invsqrt_f(rsq21);
602 rinv22 = sse41_invsqrt_f(rsq22);
603 rinv23 = sse41_invsqrt_f(rsq23);
604 rinv31 = sse41_invsqrt_f(rsq31);
605 rinv32 = sse41_invsqrt_f(rsq32);
606 rinv33 = sse41_invsqrt_f(rsq33);
608 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
609 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
610 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
611 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
612 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
613 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
614 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
615 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
616 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
618 fjx1 = _mm_setzero_ps();
619 fjy1 = _mm_setzero_ps();
620 fjz1 = _mm_setzero_ps();
621 fjx2 = _mm_setzero_ps();
622 fjy2 = _mm_setzero_ps();
623 fjz2 = _mm_setzero_ps();
624 fjx3 = _mm_setzero_ps();
625 fjy3 = _mm_setzero_ps();
626 fjz3 = _mm_setzero_ps();
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 /* COULOMB ELECTROSTATICS */
633 velec = _mm_mul_ps(qq11,rinv11);
634 felec = _mm_mul_ps(velec,rinvsq11);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_andnot_ps(dummy_mask,velec);
638 velecsum = _mm_add_ps(velecsum,velec);
642 fscal = _mm_andnot_ps(dummy_mask,fscal);
644 /* Calculate temporary vectorial force */
645 tx = _mm_mul_ps(fscal,dx11);
646 ty = _mm_mul_ps(fscal,dy11);
647 tz = _mm_mul_ps(fscal,dz11);
649 /* Update vectorial force */
650 fix1 = _mm_add_ps(fix1,tx);
651 fiy1 = _mm_add_ps(fiy1,ty);
652 fiz1 = _mm_add_ps(fiz1,tz);
654 fjx1 = _mm_add_ps(fjx1,tx);
655 fjy1 = _mm_add_ps(fjy1,ty);
656 fjz1 = _mm_add_ps(fjz1,tz);
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 /* COULOMB ELECTROSTATICS */
663 velec = _mm_mul_ps(qq12,rinv12);
664 felec = _mm_mul_ps(velec,rinvsq12);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm_andnot_ps(dummy_mask,velec);
668 velecsum = _mm_add_ps(velecsum,velec);
672 fscal = _mm_andnot_ps(dummy_mask,fscal);
674 /* Calculate temporary vectorial force */
675 tx = _mm_mul_ps(fscal,dx12);
676 ty = _mm_mul_ps(fscal,dy12);
677 tz = _mm_mul_ps(fscal,dz12);
679 /* Update vectorial force */
680 fix1 = _mm_add_ps(fix1,tx);
681 fiy1 = _mm_add_ps(fiy1,ty);
682 fiz1 = _mm_add_ps(fiz1,tz);
684 fjx2 = _mm_add_ps(fjx2,tx);
685 fjy2 = _mm_add_ps(fjy2,ty);
686 fjz2 = _mm_add_ps(fjz2,tz);
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
692 /* COULOMB ELECTROSTATICS */
693 velec = _mm_mul_ps(qq13,rinv13);
694 felec = _mm_mul_ps(velec,rinvsq13);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm_andnot_ps(dummy_mask,velec);
698 velecsum = _mm_add_ps(velecsum,velec);
702 fscal = _mm_andnot_ps(dummy_mask,fscal);
704 /* Calculate temporary vectorial force */
705 tx = _mm_mul_ps(fscal,dx13);
706 ty = _mm_mul_ps(fscal,dy13);
707 tz = _mm_mul_ps(fscal,dz13);
709 /* Update vectorial force */
710 fix1 = _mm_add_ps(fix1,tx);
711 fiy1 = _mm_add_ps(fiy1,ty);
712 fiz1 = _mm_add_ps(fiz1,tz);
714 fjx3 = _mm_add_ps(fjx3,tx);
715 fjy3 = _mm_add_ps(fjy3,ty);
716 fjz3 = _mm_add_ps(fjz3,tz);
718 /**************************
719 * CALCULATE INTERACTIONS *
720 **************************/
722 /* COULOMB ELECTROSTATICS */
723 velec = _mm_mul_ps(qq21,rinv21);
724 felec = _mm_mul_ps(velec,rinvsq21);
726 /* Update potential sum for this i atom from the interaction with this j atom. */
727 velec = _mm_andnot_ps(dummy_mask,velec);
728 velecsum = _mm_add_ps(velecsum,velec);
732 fscal = _mm_andnot_ps(dummy_mask,fscal);
734 /* Calculate temporary vectorial force */
735 tx = _mm_mul_ps(fscal,dx21);
736 ty = _mm_mul_ps(fscal,dy21);
737 tz = _mm_mul_ps(fscal,dz21);
739 /* Update vectorial force */
740 fix2 = _mm_add_ps(fix2,tx);
741 fiy2 = _mm_add_ps(fiy2,ty);
742 fiz2 = _mm_add_ps(fiz2,tz);
744 fjx1 = _mm_add_ps(fjx1,tx);
745 fjy1 = _mm_add_ps(fjy1,ty);
746 fjz1 = _mm_add_ps(fjz1,tz);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 /* COULOMB ELECTROSTATICS */
753 velec = _mm_mul_ps(qq22,rinv22);
754 felec = _mm_mul_ps(velec,rinvsq22);
756 /* Update potential sum for this i atom from the interaction with this j atom. */
757 velec = _mm_andnot_ps(dummy_mask,velec);
758 velecsum = _mm_add_ps(velecsum,velec);
762 fscal = _mm_andnot_ps(dummy_mask,fscal);
764 /* Calculate temporary vectorial force */
765 tx = _mm_mul_ps(fscal,dx22);
766 ty = _mm_mul_ps(fscal,dy22);
767 tz = _mm_mul_ps(fscal,dz22);
769 /* Update vectorial force */
770 fix2 = _mm_add_ps(fix2,tx);
771 fiy2 = _mm_add_ps(fiy2,ty);
772 fiz2 = _mm_add_ps(fiz2,tz);
774 fjx2 = _mm_add_ps(fjx2,tx);
775 fjy2 = _mm_add_ps(fjy2,ty);
776 fjz2 = _mm_add_ps(fjz2,tz);
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 /* COULOMB ELECTROSTATICS */
783 velec = _mm_mul_ps(qq23,rinv23);
784 felec = _mm_mul_ps(velec,rinvsq23);
786 /* Update potential sum for this i atom from the interaction with this j atom. */
787 velec = _mm_andnot_ps(dummy_mask,velec);
788 velecsum = _mm_add_ps(velecsum,velec);
792 fscal = _mm_andnot_ps(dummy_mask,fscal);
794 /* Calculate temporary vectorial force */
795 tx = _mm_mul_ps(fscal,dx23);
796 ty = _mm_mul_ps(fscal,dy23);
797 tz = _mm_mul_ps(fscal,dz23);
799 /* Update vectorial force */
800 fix2 = _mm_add_ps(fix2,tx);
801 fiy2 = _mm_add_ps(fiy2,ty);
802 fiz2 = _mm_add_ps(fiz2,tz);
804 fjx3 = _mm_add_ps(fjx3,tx);
805 fjy3 = _mm_add_ps(fjy3,ty);
806 fjz3 = _mm_add_ps(fjz3,tz);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 /* COULOMB ELECTROSTATICS */
813 velec = _mm_mul_ps(qq31,rinv31);
814 felec = _mm_mul_ps(velec,rinvsq31);
816 /* Update potential sum for this i atom from the interaction with this j atom. */
817 velec = _mm_andnot_ps(dummy_mask,velec);
818 velecsum = _mm_add_ps(velecsum,velec);
822 fscal = _mm_andnot_ps(dummy_mask,fscal);
824 /* Calculate temporary vectorial force */
825 tx = _mm_mul_ps(fscal,dx31);
826 ty = _mm_mul_ps(fscal,dy31);
827 tz = _mm_mul_ps(fscal,dz31);
829 /* Update vectorial force */
830 fix3 = _mm_add_ps(fix3,tx);
831 fiy3 = _mm_add_ps(fiy3,ty);
832 fiz3 = _mm_add_ps(fiz3,tz);
834 fjx1 = _mm_add_ps(fjx1,tx);
835 fjy1 = _mm_add_ps(fjy1,ty);
836 fjz1 = _mm_add_ps(fjz1,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* COULOMB ELECTROSTATICS */
843 velec = _mm_mul_ps(qq32,rinv32);
844 felec = _mm_mul_ps(velec,rinvsq32);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_andnot_ps(dummy_mask,velec);
848 velecsum = _mm_add_ps(velecsum,velec);
852 fscal = _mm_andnot_ps(dummy_mask,fscal);
854 /* Calculate temporary vectorial force */
855 tx = _mm_mul_ps(fscal,dx32);
856 ty = _mm_mul_ps(fscal,dy32);
857 tz = _mm_mul_ps(fscal,dz32);
859 /* Update vectorial force */
860 fix3 = _mm_add_ps(fix3,tx);
861 fiy3 = _mm_add_ps(fiy3,ty);
862 fiz3 = _mm_add_ps(fiz3,tz);
864 fjx2 = _mm_add_ps(fjx2,tx);
865 fjy2 = _mm_add_ps(fjy2,ty);
866 fjz2 = _mm_add_ps(fjz2,tz);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 /* COULOMB ELECTROSTATICS */
873 velec = _mm_mul_ps(qq33,rinv33);
874 felec = _mm_mul_ps(velec,rinvsq33);
876 /* Update potential sum for this i atom from the interaction with this j atom. */
877 velec = _mm_andnot_ps(dummy_mask,velec);
878 velecsum = _mm_add_ps(velecsum,velec);
882 fscal = _mm_andnot_ps(dummy_mask,fscal);
884 /* Calculate temporary vectorial force */
885 tx = _mm_mul_ps(fscal,dx33);
886 ty = _mm_mul_ps(fscal,dy33);
887 tz = _mm_mul_ps(fscal,dz33);
889 /* Update vectorial force */
890 fix3 = _mm_add_ps(fix3,tx);
891 fiy3 = _mm_add_ps(fiy3,ty);
892 fiz3 = _mm_add_ps(fiz3,tz);
894 fjx3 = _mm_add_ps(fjx3,tx);
895 fjy3 = _mm_add_ps(fjy3,ty);
896 fjz3 = _mm_add_ps(fjz3,tz);
898 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
899 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
900 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
901 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
903 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
904 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
906 /* Inner loop uses 252 flops */
909 /* End of innermost loop */
911 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
912 f+i_coord_offset+DIM,fshift+i_shift_offset);
915 /* Update potential energies */
916 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
918 /* Increment number of inner iterations */
919 inneriter += j_index_end - j_index_start;
921 /* Outer loop uses 19 flops */
924 /* Increment number of outer iterations */
927 /* Update outer/inner flops */
929 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
932 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
933 * Electrostatics interaction: Coulomb
934 * VdW interaction: None
935 * Geometry: Water4-Water4
936 * Calculate force/pot: Force
939 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
940 (t_nblist * gmx_restrict nlist,
941 rvec * gmx_restrict xx,
942 rvec * gmx_restrict ff,
943 struct t_forcerec * gmx_restrict fr,
944 t_mdatoms * gmx_restrict mdatoms,
945 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
946 t_nrnb * gmx_restrict nrnb)
948 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
949 * just 0 for non-waters.
950 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
951 * jnr indices corresponding to data put in the four positions in the SIMD register.
953 int i_shift_offset,i_coord_offset,outeriter,inneriter;
954 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
955 int jnrA,jnrB,jnrC,jnrD;
956 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
957 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
958 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
960 real *shiftvec,*fshift,*x,*f;
961 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
963 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
965 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
967 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
969 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
970 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
971 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
972 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
973 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
974 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
975 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
976 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
977 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
978 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
979 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
980 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
981 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
982 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
983 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
984 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
985 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
987 __m128 dummy_mask,cutoff_mask;
988 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
989 __m128 one = _mm_set1_ps(1.0);
990 __m128 two = _mm_set1_ps(2.0);
996 jindex = nlist->jindex;
998 shiftidx = nlist->shift;
1000 shiftvec = fr->shift_vec[0];
1001 fshift = fr->fshift[0];
1002 facel = _mm_set1_ps(fr->ic->epsfac);
1003 charge = mdatoms->chargeA;
1005 /* Setup water-specific parameters */
1006 inr = nlist->iinr[0];
1007 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1008 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1009 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1011 jq1 = _mm_set1_ps(charge[inr+1]);
1012 jq2 = _mm_set1_ps(charge[inr+2]);
1013 jq3 = _mm_set1_ps(charge[inr+3]);
1014 qq11 = _mm_mul_ps(iq1,jq1);
1015 qq12 = _mm_mul_ps(iq1,jq2);
1016 qq13 = _mm_mul_ps(iq1,jq3);
1017 qq21 = _mm_mul_ps(iq2,jq1);
1018 qq22 = _mm_mul_ps(iq2,jq2);
1019 qq23 = _mm_mul_ps(iq2,jq3);
1020 qq31 = _mm_mul_ps(iq3,jq1);
1021 qq32 = _mm_mul_ps(iq3,jq2);
1022 qq33 = _mm_mul_ps(iq3,jq3);
1024 /* Avoid stupid compiler warnings */
1025 jnrA = jnrB = jnrC = jnrD = 0;
1026 j_coord_offsetA = 0;
1027 j_coord_offsetB = 0;
1028 j_coord_offsetC = 0;
1029 j_coord_offsetD = 0;
1034 for(iidx=0;iidx<4*DIM;iidx++)
1036 scratch[iidx] = 0.0;
1039 /* Start outer loop over neighborlists */
1040 for(iidx=0; iidx<nri; iidx++)
1042 /* Load shift vector for this list */
1043 i_shift_offset = DIM*shiftidx[iidx];
1045 /* Load limits for loop over neighbors */
1046 j_index_start = jindex[iidx];
1047 j_index_end = jindex[iidx+1];
1049 /* Get outer coordinate index */
1051 i_coord_offset = DIM*inr;
1053 /* Load i particle coords and add shift vector */
1054 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1055 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1057 fix1 = _mm_setzero_ps();
1058 fiy1 = _mm_setzero_ps();
1059 fiz1 = _mm_setzero_ps();
1060 fix2 = _mm_setzero_ps();
1061 fiy2 = _mm_setzero_ps();
1062 fiz2 = _mm_setzero_ps();
1063 fix3 = _mm_setzero_ps();
1064 fiy3 = _mm_setzero_ps();
1065 fiz3 = _mm_setzero_ps();
1067 /* Start inner kernel loop */
1068 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1071 /* Get j neighbor index, and coordinate index */
1073 jnrB = jjnr[jidx+1];
1074 jnrC = jjnr[jidx+2];
1075 jnrD = jjnr[jidx+3];
1076 j_coord_offsetA = DIM*jnrA;
1077 j_coord_offsetB = DIM*jnrB;
1078 j_coord_offsetC = DIM*jnrC;
1079 j_coord_offsetD = DIM*jnrD;
1081 /* load j atom coordinates */
1082 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1083 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1084 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1086 /* Calculate displacement vector */
1087 dx11 = _mm_sub_ps(ix1,jx1);
1088 dy11 = _mm_sub_ps(iy1,jy1);
1089 dz11 = _mm_sub_ps(iz1,jz1);
1090 dx12 = _mm_sub_ps(ix1,jx2);
1091 dy12 = _mm_sub_ps(iy1,jy2);
1092 dz12 = _mm_sub_ps(iz1,jz2);
1093 dx13 = _mm_sub_ps(ix1,jx3);
1094 dy13 = _mm_sub_ps(iy1,jy3);
1095 dz13 = _mm_sub_ps(iz1,jz3);
1096 dx21 = _mm_sub_ps(ix2,jx1);
1097 dy21 = _mm_sub_ps(iy2,jy1);
1098 dz21 = _mm_sub_ps(iz2,jz1);
1099 dx22 = _mm_sub_ps(ix2,jx2);
1100 dy22 = _mm_sub_ps(iy2,jy2);
1101 dz22 = _mm_sub_ps(iz2,jz2);
1102 dx23 = _mm_sub_ps(ix2,jx3);
1103 dy23 = _mm_sub_ps(iy2,jy3);
1104 dz23 = _mm_sub_ps(iz2,jz3);
1105 dx31 = _mm_sub_ps(ix3,jx1);
1106 dy31 = _mm_sub_ps(iy3,jy1);
1107 dz31 = _mm_sub_ps(iz3,jz1);
1108 dx32 = _mm_sub_ps(ix3,jx2);
1109 dy32 = _mm_sub_ps(iy3,jy2);
1110 dz32 = _mm_sub_ps(iz3,jz2);
1111 dx33 = _mm_sub_ps(ix3,jx3);
1112 dy33 = _mm_sub_ps(iy3,jy3);
1113 dz33 = _mm_sub_ps(iz3,jz3);
1115 /* Calculate squared distance and things based on it */
1116 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1117 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1118 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1119 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1120 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1121 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1122 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1123 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1124 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1126 rinv11 = sse41_invsqrt_f(rsq11);
1127 rinv12 = sse41_invsqrt_f(rsq12);
1128 rinv13 = sse41_invsqrt_f(rsq13);
1129 rinv21 = sse41_invsqrt_f(rsq21);
1130 rinv22 = sse41_invsqrt_f(rsq22);
1131 rinv23 = sse41_invsqrt_f(rsq23);
1132 rinv31 = sse41_invsqrt_f(rsq31);
1133 rinv32 = sse41_invsqrt_f(rsq32);
1134 rinv33 = sse41_invsqrt_f(rsq33);
1136 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1137 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1138 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1139 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1140 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1141 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1142 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1143 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1144 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1146 fjx1 = _mm_setzero_ps();
1147 fjy1 = _mm_setzero_ps();
1148 fjz1 = _mm_setzero_ps();
1149 fjx2 = _mm_setzero_ps();
1150 fjy2 = _mm_setzero_ps();
1151 fjz2 = _mm_setzero_ps();
1152 fjx3 = _mm_setzero_ps();
1153 fjy3 = _mm_setzero_ps();
1154 fjz3 = _mm_setzero_ps();
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 /* COULOMB ELECTROSTATICS */
1161 velec = _mm_mul_ps(qq11,rinv11);
1162 felec = _mm_mul_ps(velec,rinvsq11);
1166 /* Calculate temporary vectorial force */
1167 tx = _mm_mul_ps(fscal,dx11);
1168 ty = _mm_mul_ps(fscal,dy11);
1169 tz = _mm_mul_ps(fscal,dz11);
1171 /* Update vectorial force */
1172 fix1 = _mm_add_ps(fix1,tx);
1173 fiy1 = _mm_add_ps(fiy1,ty);
1174 fiz1 = _mm_add_ps(fiz1,tz);
1176 fjx1 = _mm_add_ps(fjx1,tx);
1177 fjy1 = _mm_add_ps(fjy1,ty);
1178 fjz1 = _mm_add_ps(fjz1,tz);
1180 /**************************
1181 * CALCULATE INTERACTIONS *
1182 **************************/
1184 /* COULOMB ELECTROSTATICS */
1185 velec = _mm_mul_ps(qq12,rinv12);
1186 felec = _mm_mul_ps(velec,rinvsq12);
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_ps(fscal,dx12);
1192 ty = _mm_mul_ps(fscal,dy12);
1193 tz = _mm_mul_ps(fscal,dz12);
1195 /* Update vectorial force */
1196 fix1 = _mm_add_ps(fix1,tx);
1197 fiy1 = _mm_add_ps(fiy1,ty);
1198 fiz1 = _mm_add_ps(fiz1,tz);
1200 fjx2 = _mm_add_ps(fjx2,tx);
1201 fjy2 = _mm_add_ps(fjy2,ty);
1202 fjz2 = _mm_add_ps(fjz2,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* COULOMB ELECTROSTATICS */
1209 velec = _mm_mul_ps(qq13,rinv13);
1210 felec = _mm_mul_ps(velec,rinvsq13);
1214 /* Calculate temporary vectorial force */
1215 tx = _mm_mul_ps(fscal,dx13);
1216 ty = _mm_mul_ps(fscal,dy13);
1217 tz = _mm_mul_ps(fscal,dz13);
1219 /* Update vectorial force */
1220 fix1 = _mm_add_ps(fix1,tx);
1221 fiy1 = _mm_add_ps(fiy1,ty);
1222 fiz1 = _mm_add_ps(fiz1,tz);
1224 fjx3 = _mm_add_ps(fjx3,tx);
1225 fjy3 = _mm_add_ps(fjy3,ty);
1226 fjz3 = _mm_add_ps(fjz3,tz);
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1232 /* COULOMB ELECTROSTATICS */
1233 velec = _mm_mul_ps(qq21,rinv21);
1234 felec = _mm_mul_ps(velec,rinvsq21);
1238 /* Calculate temporary vectorial force */
1239 tx = _mm_mul_ps(fscal,dx21);
1240 ty = _mm_mul_ps(fscal,dy21);
1241 tz = _mm_mul_ps(fscal,dz21);
1243 /* Update vectorial force */
1244 fix2 = _mm_add_ps(fix2,tx);
1245 fiy2 = _mm_add_ps(fiy2,ty);
1246 fiz2 = _mm_add_ps(fiz2,tz);
1248 fjx1 = _mm_add_ps(fjx1,tx);
1249 fjy1 = _mm_add_ps(fjy1,ty);
1250 fjz1 = _mm_add_ps(fjz1,tz);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 /* COULOMB ELECTROSTATICS */
1257 velec = _mm_mul_ps(qq22,rinv22);
1258 felec = _mm_mul_ps(velec,rinvsq22);
1262 /* Calculate temporary vectorial force */
1263 tx = _mm_mul_ps(fscal,dx22);
1264 ty = _mm_mul_ps(fscal,dy22);
1265 tz = _mm_mul_ps(fscal,dz22);
1267 /* Update vectorial force */
1268 fix2 = _mm_add_ps(fix2,tx);
1269 fiy2 = _mm_add_ps(fiy2,ty);
1270 fiz2 = _mm_add_ps(fiz2,tz);
1272 fjx2 = _mm_add_ps(fjx2,tx);
1273 fjy2 = _mm_add_ps(fjy2,ty);
1274 fjz2 = _mm_add_ps(fjz2,tz);
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 /* COULOMB ELECTROSTATICS */
1281 velec = _mm_mul_ps(qq23,rinv23);
1282 felec = _mm_mul_ps(velec,rinvsq23);
1286 /* Calculate temporary vectorial force */
1287 tx = _mm_mul_ps(fscal,dx23);
1288 ty = _mm_mul_ps(fscal,dy23);
1289 tz = _mm_mul_ps(fscal,dz23);
1291 /* Update vectorial force */
1292 fix2 = _mm_add_ps(fix2,tx);
1293 fiy2 = _mm_add_ps(fiy2,ty);
1294 fiz2 = _mm_add_ps(fiz2,tz);
1296 fjx3 = _mm_add_ps(fjx3,tx);
1297 fjy3 = _mm_add_ps(fjy3,ty);
1298 fjz3 = _mm_add_ps(fjz3,tz);
1300 /**************************
1301 * CALCULATE INTERACTIONS *
1302 **************************/
1304 /* COULOMB ELECTROSTATICS */
1305 velec = _mm_mul_ps(qq31,rinv31);
1306 felec = _mm_mul_ps(velec,rinvsq31);
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_ps(fscal,dx31);
1312 ty = _mm_mul_ps(fscal,dy31);
1313 tz = _mm_mul_ps(fscal,dz31);
1315 /* Update vectorial force */
1316 fix3 = _mm_add_ps(fix3,tx);
1317 fiy3 = _mm_add_ps(fiy3,ty);
1318 fiz3 = _mm_add_ps(fiz3,tz);
1320 fjx1 = _mm_add_ps(fjx1,tx);
1321 fjy1 = _mm_add_ps(fjy1,ty);
1322 fjz1 = _mm_add_ps(fjz1,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 /* COULOMB ELECTROSTATICS */
1329 velec = _mm_mul_ps(qq32,rinv32);
1330 felec = _mm_mul_ps(velec,rinvsq32);
1334 /* Calculate temporary vectorial force */
1335 tx = _mm_mul_ps(fscal,dx32);
1336 ty = _mm_mul_ps(fscal,dy32);
1337 tz = _mm_mul_ps(fscal,dz32);
1339 /* Update vectorial force */
1340 fix3 = _mm_add_ps(fix3,tx);
1341 fiy3 = _mm_add_ps(fiy3,ty);
1342 fiz3 = _mm_add_ps(fiz3,tz);
1344 fjx2 = _mm_add_ps(fjx2,tx);
1345 fjy2 = _mm_add_ps(fjy2,ty);
1346 fjz2 = _mm_add_ps(fjz2,tz);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* COULOMB ELECTROSTATICS */
1353 velec = _mm_mul_ps(qq33,rinv33);
1354 felec = _mm_mul_ps(velec,rinvsq33);
1358 /* Calculate temporary vectorial force */
1359 tx = _mm_mul_ps(fscal,dx33);
1360 ty = _mm_mul_ps(fscal,dy33);
1361 tz = _mm_mul_ps(fscal,dz33);
1363 /* Update vectorial force */
1364 fix3 = _mm_add_ps(fix3,tx);
1365 fiy3 = _mm_add_ps(fiy3,ty);
1366 fiz3 = _mm_add_ps(fiz3,tz);
1368 fjx3 = _mm_add_ps(fjx3,tx);
1369 fjy3 = _mm_add_ps(fjy3,ty);
1370 fjz3 = _mm_add_ps(fjz3,tz);
1372 fjptrA = f+j_coord_offsetA;
1373 fjptrB = f+j_coord_offsetB;
1374 fjptrC = f+j_coord_offsetC;
1375 fjptrD = f+j_coord_offsetD;
1377 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1378 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1380 /* Inner loop uses 243 flops */
1383 if(jidx<j_index_end)
1386 /* Get j neighbor index, and coordinate index */
1387 jnrlistA = jjnr[jidx];
1388 jnrlistB = jjnr[jidx+1];
1389 jnrlistC = jjnr[jidx+2];
1390 jnrlistD = jjnr[jidx+3];
1391 /* Sign of each element will be negative for non-real atoms.
1392 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1393 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1395 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1396 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1397 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1398 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1399 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1400 j_coord_offsetA = DIM*jnrA;
1401 j_coord_offsetB = DIM*jnrB;
1402 j_coord_offsetC = DIM*jnrC;
1403 j_coord_offsetD = DIM*jnrD;
1405 /* load j atom coordinates */
1406 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1407 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1408 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1410 /* Calculate displacement vector */
1411 dx11 = _mm_sub_ps(ix1,jx1);
1412 dy11 = _mm_sub_ps(iy1,jy1);
1413 dz11 = _mm_sub_ps(iz1,jz1);
1414 dx12 = _mm_sub_ps(ix1,jx2);
1415 dy12 = _mm_sub_ps(iy1,jy2);
1416 dz12 = _mm_sub_ps(iz1,jz2);
1417 dx13 = _mm_sub_ps(ix1,jx3);
1418 dy13 = _mm_sub_ps(iy1,jy3);
1419 dz13 = _mm_sub_ps(iz1,jz3);
1420 dx21 = _mm_sub_ps(ix2,jx1);
1421 dy21 = _mm_sub_ps(iy2,jy1);
1422 dz21 = _mm_sub_ps(iz2,jz1);
1423 dx22 = _mm_sub_ps(ix2,jx2);
1424 dy22 = _mm_sub_ps(iy2,jy2);
1425 dz22 = _mm_sub_ps(iz2,jz2);
1426 dx23 = _mm_sub_ps(ix2,jx3);
1427 dy23 = _mm_sub_ps(iy2,jy3);
1428 dz23 = _mm_sub_ps(iz2,jz3);
1429 dx31 = _mm_sub_ps(ix3,jx1);
1430 dy31 = _mm_sub_ps(iy3,jy1);
1431 dz31 = _mm_sub_ps(iz3,jz1);
1432 dx32 = _mm_sub_ps(ix3,jx2);
1433 dy32 = _mm_sub_ps(iy3,jy2);
1434 dz32 = _mm_sub_ps(iz3,jz2);
1435 dx33 = _mm_sub_ps(ix3,jx3);
1436 dy33 = _mm_sub_ps(iy3,jy3);
1437 dz33 = _mm_sub_ps(iz3,jz3);
1439 /* Calculate squared distance and things based on it */
1440 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1441 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1442 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1443 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1444 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1445 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1446 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1447 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1448 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1450 rinv11 = sse41_invsqrt_f(rsq11);
1451 rinv12 = sse41_invsqrt_f(rsq12);
1452 rinv13 = sse41_invsqrt_f(rsq13);
1453 rinv21 = sse41_invsqrt_f(rsq21);
1454 rinv22 = sse41_invsqrt_f(rsq22);
1455 rinv23 = sse41_invsqrt_f(rsq23);
1456 rinv31 = sse41_invsqrt_f(rsq31);
1457 rinv32 = sse41_invsqrt_f(rsq32);
1458 rinv33 = sse41_invsqrt_f(rsq33);
1460 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1461 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1462 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1463 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1464 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1465 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1466 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1467 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1468 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1470 fjx1 = _mm_setzero_ps();
1471 fjy1 = _mm_setzero_ps();
1472 fjz1 = _mm_setzero_ps();
1473 fjx2 = _mm_setzero_ps();
1474 fjy2 = _mm_setzero_ps();
1475 fjz2 = _mm_setzero_ps();
1476 fjx3 = _mm_setzero_ps();
1477 fjy3 = _mm_setzero_ps();
1478 fjz3 = _mm_setzero_ps();
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 /* COULOMB ELECTROSTATICS */
1485 velec = _mm_mul_ps(qq11,rinv11);
1486 felec = _mm_mul_ps(velec,rinvsq11);
1490 fscal = _mm_andnot_ps(dummy_mask,fscal);
1492 /* Calculate temporary vectorial force */
1493 tx = _mm_mul_ps(fscal,dx11);
1494 ty = _mm_mul_ps(fscal,dy11);
1495 tz = _mm_mul_ps(fscal,dz11);
1497 /* Update vectorial force */
1498 fix1 = _mm_add_ps(fix1,tx);
1499 fiy1 = _mm_add_ps(fiy1,ty);
1500 fiz1 = _mm_add_ps(fiz1,tz);
1502 fjx1 = _mm_add_ps(fjx1,tx);
1503 fjy1 = _mm_add_ps(fjy1,ty);
1504 fjz1 = _mm_add_ps(fjz1,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 /* COULOMB ELECTROSTATICS */
1511 velec = _mm_mul_ps(qq12,rinv12);
1512 felec = _mm_mul_ps(velec,rinvsq12);
1516 fscal = _mm_andnot_ps(dummy_mask,fscal);
1518 /* Calculate temporary vectorial force */
1519 tx = _mm_mul_ps(fscal,dx12);
1520 ty = _mm_mul_ps(fscal,dy12);
1521 tz = _mm_mul_ps(fscal,dz12);
1523 /* Update vectorial force */
1524 fix1 = _mm_add_ps(fix1,tx);
1525 fiy1 = _mm_add_ps(fiy1,ty);
1526 fiz1 = _mm_add_ps(fiz1,tz);
1528 fjx2 = _mm_add_ps(fjx2,tx);
1529 fjy2 = _mm_add_ps(fjy2,ty);
1530 fjz2 = _mm_add_ps(fjz2,tz);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* COULOMB ELECTROSTATICS */
1537 velec = _mm_mul_ps(qq13,rinv13);
1538 felec = _mm_mul_ps(velec,rinvsq13);
1542 fscal = _mm_andnot_ps(dummy_mask,fscal);
1544 /* Calculate temporary vectorial force */
1545 tx = _mm_mul_ps(fscal,dx13);
1546 ty = _mm_mul_ps(fscal,dy13);
1547 tz = _mm_mul_ps(fscal,dz13);
1549 /* Update vectorial force */
1550 fix1 = _mm_add_ps(fix1,tx);
1551 fiy1 = _mm_add_ps(fiy1,ty);
1552 fiz1 = _mm_add_ps(fiz1,tz);
1554 fjx3 = _mm_add_ps(fjx3,tx);
1555 fjy3 = _mm_add_ps(fjy3,ty);
1556 fjz3 = _mm_add_ps(fjz3,tz);
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 /* COULOMB ELECTROSTATICS */
1563 velec = _mm_mul_ps(qq21,rinv21);
1564 felec = _mm_mul_ps(velec,rinvsq21);
1568 fscal = _mm_andnot_ps(dummy_mask,fscal);
1570 /* Calculate temporary vectorial force */
1571 tx = _mm_mul_ps(fscal,dx21);
1572 ty = _mm_mul_ps(fscal,dy21);
1573 tz = _mm_mul_ps(fscal,dz21);
1575 /* Update vectorial force */
1576 fix2 = _mm_add_ps(fix2,tx);
1577 fiy2 = _mm_add_ps(fiy2,ty);
1578 fiz2 = _mm_add_ps(fiz2,tz);
1580 fjx1 = _mm_add_ps(fjx1,tx);
1581 fjy1 = _mm_add_ps(fjy1,ty);
1582 fjz1 = _mm_add_ps(fjz1,tz);
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1588 /* COULOMB ELECTROSTATICS */
1589 velec = _mm_mul_ps(qq22,rinv22);
1590 felec = _mm_mul_ps(velec,rinvsq22);
1594 fscal = _mm_andnot_ps(dummy_mask,fscal);
1596 /* Calculate temporary vectorial force */
1597 tx = _mm_mul_ps(fscal,dx22);
1598 ty = _mm_mul_ps(fscal,dy22);
1599 tz = _mm_mul_ps(fscal,dz22);
1601 /* Update vectorial force */
1602 fix2 = _mm_add_ps(fix2,tx);
1603 fiy2 = _mm_add_ps(fiy2,ty);
1604 fiz2 = _mm_add_ps(fiz2,tz);
1606 fjx2 = _mm_add_ps(fjx2,tx);
1607 fjy2 = _mm_add_ps(fjy2,ty);
1608 fjz2 = _mm_add_ps(fjz2,tz);
1610 /**************************
1611 * CALCULATE INTERACTIONS *
1612 **************************/
1614 /* COULOMB ELECTROSTATICS */
1615 velec = _mm_mul_ps(qq23,rinv23);
1616 felec = _mm_mul_ps(velec,rinvsq23);
1620 fscal = _mm_andnot_ps(dummy_mask,fscal);
1622 /* Calculate temporary vectorial force */
1623 tx = _mm_mul_ps(fscal,dx23);
1624 ty = _mm_mul_ps(fscal,dy23);
1625 tz = _mm_mul_ps(fscal,dz23);
1627 /* Update vectorial force */
1628 fix2 = _mm_add_ps(fix2,tx);
1629 fiy2 = _mm_add_ps(fiy2,ty);
1630 fiz2 = _mm_add_ps(fiz2,tz);
1632 fjx3 = _mm_add_ps(fjx3,tx);
1633 fjy3 = _mm_add_ps(fjy3,ty);
1634 fjz3 = _mm_add_ps(fjz3,tz);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 /* COULOMB ELECTROSTATICS */
1641 velec = _mm_mul_ps(qq31,rinv31);
1642 felec = _mm_mul_ps(velec,rinvsq31);
1646 fscal = _mm_andnot_ps(dummy_mask,fscal);
1648 /* Calculate temporary vectorial force */
1649 tx = _mm_mul_ps(fscal,dx31);
1650 ty = _mm_mul_ps(fscal,dy31);
1651 tz = _mm_mul_ps(fscal,dz31);
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 fjx1 = _mm_add_ps(fjx1,tx);
1659 fjy1 = _mm_add_ps(fjy1,ty);
1660 fjz1 = _mm_add_ps(fjz1,tz);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 /* COULOMB ELECTROSTATICS */
1667 velec = _mm_mul_ps(qq32,rinv32);
1668 felec = _mm_mul_ps(velec,rinvsq32);
1672 fscal = _mm_andnot_ps(dummy_mask,fscal);
1674 /* Calculate temporary vectorial force */
1675 tx = _mm_mul_ps(fscal,dx32);
1676 ty = _mm_mul_ps(fscal,dy32);
1677 tz = _mm_mul_ps(fscal,dz32);
1679 /* Update vectorial force */
1680 fix3 = _mm_add_ps(fix3,tx);
1681 fiy3 = _mm_add_ps(fiy3,ty);
1682 fiz3 = _mm_add_ps(fiz3,tz);
1684 fjx2 = _mm_add_ps(fjx2,tx);
1685 fjy2 = _mm_add_ps(fjy2,ty);
1686 fjz2 = _mm_add_ps(fjz2,tz);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 /* COULOMB ELECTROSTATICS */
1693 velec = _mm_mul_ps(qq33,rinv33);
1694 felec = _mm_mul_ps(velec,rinvsq33);
1698 fscal = _mm_andnot_ps(dummy_mask,fscal);
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_ps(fscal,dx33);
1702 ty = _mm_mul_ps(fscal,dy33);
1703 tz = _mm_mul_ps(fscal,dz33);
1705 /* Update vectorial force */
1706 fix3 = _mm_add_ps(fix3,tx);
1707 fiy3 = _mm_add_ps(fiy3,ty);
1708 fiz3 = _mm_add_ps(fiz3,tz);
1710 fjx3 = _mm_add_ps(fjx3,tx);
1711 fjy3 = _mm_add_ps(fjy3,ty);
1712 fjz3 = _mm_add_ps(fjz3,tz);
1714 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1715 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1716 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1717 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1719 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1720 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1722 /* Inner loop uses 243 flops */
1725 /* End of innermost loop */
1727 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1728 f+i_coord_offset+DIM,fshift+i_shift_offset);
1730 /* Increment number of inner iterations */
1731 inneriter += j_index_end - j_index_start;
1733 /* Outer loop uses 18 flops */
1736 /* Increment number of outer iterations */
1739 /* Update outer/inner flops */
1741 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);