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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse2_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
129 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
130 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
132 jq1 = _mm_set1_ps(charge[inr+1]);
133 jq2 = _mm_set1_ps(charge[inr+2]);
134 jq3 = _mm_set1_ps(charge[inr+3]);
135 qq11 = _mm_mul_ps(iq1,jq1);
136 qq12 = _mm_mul_ps(iq1,jq2);
137 qq13 = _mm_mul_ps(iq1,jq3);
138 qq21 = _mm_mul_ps(iq2,jq1);
139 qq22 = _mm_mul_ps(iq2,jq2);
140 qq23 = _mm_mul_ps(iq2,jq3);
141 qq31 = _mm_mul_ps(iq3,jq1);
142 qq32 = _mm_mul_ps(iq3,jq2);
143 qq33 = _mm_mul_ps(iq3,jq3);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
176 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix1 = _mm_setzero_ps();
179 fiy1 = _mm_setzero_ps();
180 fiz1 = _mm_setzero_ps();
181 fix2 = _mm_setzero_ps();
182 fiy2 = _mm_setzero_ps();
183 fiz2 = _mm_setzero_ps();
184 fix3 = _mm_setzero_ps();
185 fiy3 = _mm_setzero_ps();
186 fiz3 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
207 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
208 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
210 /* Calculate displacement vector */
211 dx11 = _mm_sub_ps(ix1,jx1);
212 dy11 = _mm_sub_ps(iy1,jy1);
213 dz11 = _mm_sub_ps(iz1,jz1);
214 dx12 = _mm_sub_ps(ix1,jx2);
215 dy12 = _mm_sub_ps(iy1,jy2);
216 dz12 = _mm_sub_ps(iz1,jz2);
217 dx13 = _mm_sub_ps(ix1,jx3);
218 dy13 = _mm_sub_ps(iy1,jy3);
219 dz13 = _mm_sub_ps(iz1,jz3);
220 dx21 = _mm_sub_ps(ix2,jx1);
221 dy21 = _mm_sub_ps(iy2,jy1);
222 dz21 = _mm_sub_ps(iz2,jz1);
223 dx22 = _mm_sub_ps(ix2,jx2);
224 dy22 = _mm_sub_ps(iy2,jy2);
225 dz22 = _mm_sub_ps(iz2,jz2);
226 dx23 = _mm_sub_ps(ix2,jx3);
227 dy23 = _mm_sub_ps(iy2,jy3);
228 dz23 = _mm_sub_ps(iz2,jz3);
229 dx31 = _mm_sub_ps(ix3,jx1);
230 dy31 = _mm_sub_ps(iy3,jy1);
231 dz31 = _mm_sub_ps(iz3,jz1);
232 dx32 = _mm_sub_ps(ix3,jx2);
233 dy32 = _mm_sub_ps(iy3,jy2);
234 dz32 = _mm_sub_ps(iz3,jz2);
235 dx33 = _mm_sub_ps(ix3,jx3);
236 dy33 = _mm_sub_ps(iy3,jy3);
237 dz33 = _mm_sub_ps(iz3,jz3);
239 /* Calculate squared distance and things based on it */
240 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
241 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
242 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
243 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
244 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
245 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
246 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
247 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
248 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
250 rinv11 = gmx_mm_invsqrt_ps(rsq11);
251 rinv12 = gmx_mm_invsqrt_ps(rsq12);
252 rinv13 = gmx_mm_invsqrt_ps(rsq13);
253 rinv21 = gmx_mm_invsqrt_ps(rsq21);
254 rinv22 = gmx_mm_invsqrt_ps(rsq22);
255 rinv23 = gmx_mm_invsqrt_ps(rsq23);
256 rinv31 = gmx_mm_invsqrt_ps(rsq31);
257 rinv32 = gmx_mm_invsqrt_ps(rsq32);
258 rinv33 = gmx_mm_invsqrt_ps(rsq33);
260 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
261 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
262 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
263 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
264 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
265 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
266 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
267 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
268 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
270 fjx1 = _mm_setzero_ps();
271 fjy1 = _mm_setzero_ps();
272 fjz1 = _mm_setzero_ps();
273 fjx2 = _mm_setzero_ps();
274 fjy2 = _mm_setzero_ps();
275 fjz2 = _mm_setzero_ps();
276 fjx3 = _mm_setzero_ps();
277 fjy3 = _mm_setzero_ps();
278 fjz3 = _mm_setzero_ps();
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* COULOMB ELECTROSTATICS */
285 velec = _mm_mul_ps(qq11,rinv11);
286 felec = _mm_mul_ps(velec,rinvsq11);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velecsum = _mm_add_ps(velecsum,velec);
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);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 /* COULOMB ELECTROSTATICS */
312 velec = _mm_mul_ps(qq12,rinv12);
313 felec = _mm_mul_ps(velec,rinvsq12);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_ps(fscal,dx12);
322 ty = _mm_mul_ps(fscal,dy12);
323 tz = _mm_mul_ps(fscal,dz12);
325 /* Update vectorial force */
326 fix1 = _mm_add_ps(fix1,tx);
327 fiy1 = _mm_add_ps(fiy1,ty);
328 fiz1 = _mm_add_ps(fiz1,tz);
330 fjx2 = _mm_add_ps(fjx2,tx);
331 fjy2 = _mm_add_ps(fjy2,ty);
332 fjz2 = _mm_add_ps(fjz2,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 /* COULOMB ELECTROSTATICS */
339 velec = _mm_mul_ps(qq13,rinv13);
340 felec = _mm_mul_ps(velec,rinvsq13);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_ps(fscal,dx13);
349 ty = _mm_mul_ps(fscal,dy13);
350 tz = _mm_mul_ps(fscal,dz13);
352 /* Update vectorial force */
353 fix1 = _mm_add_ps(fix1,tx);
354 fiy1 = _mm_add_ps(fiy1,ty);
355 fiz1 = _mm_add_ps(fiz1,tz);
357 fjx3 = _mm_add_ps(fjx3,tx);
358 fjy3 = _mm_add_ps(fjy3,ty);
359 fjz3 = _mm_add_ps(fjz3,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 /* COULOMB ELECTROSTATICS */
366 velec = _mm_mul_ps(qq21,rinv21);
367 felec = _mm_mul_ps(velec,rinvsq21);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm_add_ps(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm_mul_ps(fscal,dx21);
376 ty = _mm_mul_ps(fscal,dy21);
377 tz = _mm_mul_ps(fscal,dz21);
379 /* Update vectorial force */
380 fix2 = _mm_add_ps(fix2,tx);
381 fiy2 = _mm_add_ps(fiy2,ty);
382 fiz2 = _mm_add_ps(fiz2,tz);
384 fjx1 = _mm_add_ps(fjx1,tx);
385 fjy1 = _mm_add_ps(fjy1,ty);
386 fjz1 = _mm_add_ps(fjz1,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm_mul_ps(qq22,rinv22);
394 felec = _mm_mul_ps(velec,rinvsq22);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_ps(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_ps(fscal,dx22);
403 ty = _mm_mul_ps(fscal,dy22);
404 tz = _mm_mul_ps(fscal,dz22);
406 /* Update vectorial force */
407 fix2 = _mm_add_ps(fix2,tx);
408 fiy2 = _mm_add_ps(fiy2,ty);
409 fiz2 = _mm_add_ps(fiz2,tz);
411 fjx2 = _mm_add_ps(fjx2,tx);
412 fjy2 = _mm_add_ps(fjy2,ty);
413 fjz2 = _mm_add_ps(fjz2,tz);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* COULOMB ELECTROSTATICS */
420 velec = _mm_mul_ps(qq23,rinv23);
421 felec = _mm_mul_ps(velec,rinvsq23);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm_add_ps(velecsum,velec);
428 /* Calculate temporary vectorial force */
429 tx = _mm_mul_ps(fscal,dx23);
430 ty = _mm_mul_ps(fscal,dy23);
431 tz = _mm_mul_ps(fscal,dz23);
433 /* Update vectorial force */
434 fix2 = _mm_add_ps(fix2,tx);
435 fiy2 = _mm_add_ps(fiy2,ty);
436 fiz2 = _mm_add_ps(fiz2,tz);
438 fjx3 = _mm_add_ps(fjx3,tx);
439 fjy3 = _mm_add_ps(fjy3,ty);
440 fjz3 = _mm_add_ps(fjz3,tz);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm_mul_ps(qq31,rinv31);
448 felec = _mm_mul_ps(velec,rinvsq31);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx31);
457 ty = _mm_mul_ps(fscal,dy31);
458 tz = _mm_mul_ps(fscal,dz31);
460 /* Update vectorial force */
461 fix3 = _mm_add_ps(fix3,tx);
462 fiy3 = _mm_add_ps(fiy3,ty);
463 fiz3 = _mm_add_ps(fiz3,tz);
465 fjx1 = _mm_add_ps(fjx1,tx);
466 fjy1 = _mm_add_ps(fjy1,ty);
467 fjz1 = _mm_add_ps(fjz1,tz);
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 /* COULOMB ELECTROSTATICS */
474 velec = _mm_mul_ps(qq32,rinv32);
475 felec = _mm_mul_ps(velec,rinvsq32);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm_add_ps(velecsum,velec);
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_ps(fscal,dx32);
484 ty = _mm_mul_ps(fscal,dy32);
485 tz = _mm_mul_ps(fscal,dz32);
487 /* Update vectorial force */
488 fix3 = _mm_add_ps(fix3,tx);
489 fiy3 = _mm_add_ps(fiy3,ty);
490 fiz3 = _mm_add_ps(fiz3,tz);
492 fjx2 = _mm_add_ps(fjx2,tx);
493 fjy2 = _mm_add_ps(fjy2,ty);
494 fjz2 = _mm_add_ps(fjz2,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 /* COULOMB ELECTROSTATICS */
501 velec = _mm_mul_ps(qq33,rinv33);
502 felec = _mm_mul_ps(velec,rinvsq33);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm_add_ps(velecsum,velec);
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_ps(fscal,dx33);
511 ty = _mm_mul_ps(fscal,dy33);
512 tz = _mm_mul_ps(fscal,dz33);
514 /* Update vectorial force */
515 fix3 = _mm_add_ps(fix3,tx);
516 fiy3 = _mm_add_ps(fiy3,ty);
517 fiz3 = _mm_add_ps(fiz3,tz);
519 fjx3 = _mm_add_ps(fjx3,tx);
520 fjy3 = _mm_add_ps(fjy3,ty);
521 fjz3 = _mm_add_ps(fjz3,tz);
523 fjptrA = f+j_coord_offsetA;
524 fjptrB = f+j_coord_offsetB;
525 fjptrC = f+j_coord_offsetC;
526 fjptrD = f+j_coord_offsetD;
528 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
529 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
531 /* Inner loop uses 252 flops */
537 /* Get j neighbor index, and coordinate index */
538 jnrlistA = jjnr[jidx];
539 jnrlistB = jjnr[jidx+1];
540 jnrlistC = jjnr[jidx+2];
541 jnrlistD = jjnr[jidx+3];
542 /* Sign of each element will be negative for non-real atoms.
543 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
544 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
546 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
547 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
548 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
549 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
550 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
551 j_coord_offsetA = DIM*jnrA;
552 j_coord_offsetB = DIM*jnrB;
553 j_coord_offsetC = DIM*jnrC;
554 j_coord_offsetD = DIM*jnrD;
556 /* load j atom coordinates */
557 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
558 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
559 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
561 /* Calculate displacement vector */
562 dx11 = _mm_sub_ps(ix1,jx1);
563 dy11 = _mm_sub_ps(iy1,jy1);
564 dz11 = _mm_sub_ps(iz1,jz1);
565 dx12 = _mm_sub_ps(ix1,jx2);
566 dy12 = _mm_sub_ps(iy1,jy2);
567 dz12 = _mm_sub_ps(iz1,jz2);
568 dx13 = _mm_sub_ps(ix1,jx3);
569 dy13 = _mm_sub_ps(iy1,jy3);
570 dz13 = _mm_sub_ps(iz1,jz3);
571 dx21 = _mm_sub_ps(ix2,jx1);
572 dy21 = _mm_sub_ps(iy2,jy1);
573 dz21 = _mm_sub_ps(iz2,jz1);
574 dx22 = _mm_sub_ps(ix2,jx2);
575 dy22 = _mm_sub_ps(iy2,jy2);
576 dz22 = _mm_sub_ps(iz2,jz2);
577 dx23 = _mm_sub_ps(ix2,jx3);
578 dy23 = _mm_sub_ps(iy2,jy3);
579 dz23 = _mm_sub_ps(iz2,jz3);
580 dx31 = _mm_sub_ps(ix3,jx1);
581 dy31 = _mm_sub_ps(iy3,jy1);
582 dz31 = _mm_sub_ps(iz3,jz1);
583 dx32 = _mm_sub_ps(ix3,jx2);
584 dy32 = _mm_sub_ps(iy3,jy2);
585 dz32 = _mm_sub_ps(iz3,jz2);
586 dx33 = _mm_sub_ps(ix3,jx3);
587 dy33 = _mm_sub_ps(iy3,jy3);
588 dz33 = _mm_sub_ps(iz3,jz3);
590 /* Calculate squared distance and things based on it */
591 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
592 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
593 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
594 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
595 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
596 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
597 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
598 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
599 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
601 rinv11 = gmx_mm_invsqrt_ps(rsq11);
602 rinv12 = gmx_mm_invsqrt_ps(rsq12);
603 rinv13 = gmx_mm_invsqrt_ps(rsq13);
604 rinv21 = gmx_mm_invsqrt_ps(rsq21);
605 rinv22 = gmx_mm_invsqrt_ps(rsq22);
606 rinv23 = gmx_mm_invsqrt_ps(rsq23);
607 rinv31 = gmx_mm_invsqrt_ps(rsq31);
608 rinv32 = gmx_mm_invsqrt_ps(rsq32);
609 rinv33 = gmx_mm_invsqrt_ps(rsq33);
611 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
612 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
613 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
614 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
615 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
616 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
617 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
618 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
619 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
621 fjx1 = _mm_setzero_ps();
622 fjy1 = _mm_setzero_ps();
623 fjz1 = _mm_setzero_ps();
624 fjx2 = _mm_setzero_ps();
625 fjy2 = _mm_setzero_ps();
626 fjz2 = _mm_setzero_ps();
627 fjx3 = _mm_setzero_ps();
628 fjy3 = _mm_setzero_ps();
629 fjz3 = _mm_setzero_ps();
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 /* COULOMB ELECTROSTATICS */
636 velec = _mm_mul_ps(qq11,rinv11);
637 felec = _mm_mul_ps(velec,rinvsq11);
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm_andnot_ps(dummy_mask,velec);
641 velecsum = _mm_add_ps(velecsum,velec);
645 fscal = _mm_andnot_ps(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx11);
649 ty = _mm_mul_ps(fscal,dy11);
650 tz = _mm_mul_ps(fscal,dz11);
652 /* Update vectorial force */
653 fix1 = _mm_add_ps(fix1,tx);
654 fiy1 = _mm_add_ps(fiy1,ty);
655 fiz1 = _mm_add_ps(fiz1,tz);
657 fjx1 = _mm_add_ps(fjx1,tx);
658 fjy1 = _mm_add_ps(fjy1,ty);
659 fjz1 = _mm_add_ps(fjz1,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 /* COULOMB ELECTROSTATICS */
666 velec = _mm_mul_ps(qq12,rinv12);
667 felec = _mm_mul_ps(velec,rinvsq12);
669 /* Update potential sum for this i atom from the interaction with this j atom. */
670 velec = _mm_andnot_ps(dummy_mask,velec);
671 velecsum = _mm_add_ps(velecsum,velec);
675 fscal = _mm_andnot_ps(dummy_mask,fscal);
677 /* Calculate temporary vectorial force */
678 tx = _mm_mul_ps(fscal,dx12);
679 ty = _mm_mul_ps(fscal,dy12);
680 tz = _mm_mul_ps(fscal,dz12);
682 /* Update vectorial force */
683 fix1 = _mm_add_ps(fix1,tx);
684 fiy1 = _mm_add_ps(fiy1,ty);
685 fiz1 = _mm_add_ps(fiz1,tz);
687 fjx2 = _mm_add_ps(fjx2,tx);
688 fjy2 = _mm_add_ps(fjy2,ty);
689 fjz2 = _mm_add_ps(fjz2,tz);
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 /* COULOMB ELECTROSTATICS */
696 velec = _mm_mul_ps(qq13,rinv13);
697 felec = _mm_mul_ps(velec,rinvsq13);
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 velec = _mm_andnot_ps(dummy_mask,velec);
701 velecsum = _mm_add_ps(velecsum,velec);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx13);
709 ty = _mm_mul_ps(fscal,dy13);
710 tz = _mm_mul_ps(fscal,dz13);
712 /* Update vectorial force */
713 fix1 = _mm_add_ps(fix1,tx);
714 fiy1 = _mm_add_ps(fiy1,ty);
715 fiz1 = _mm_add_ps(fiz1,tz);
717 fjx3 = _mm_add_ps(fjx3,tx);
718 fjy3 = _mm_add_ps(fjy3,ty);
719 fjz3 = _mm_add_ps(fjz3,tz);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* COULOMB ELECTROSTATICS */
726 velec = _mm_mul_ps(qq21,rinv21);
727 felec = _mm_mul_ps(velec,rinvsq21);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_andnot_ps(dummy_mask,velec);
731 velecsum = _mm_add_ps(velecsum,velec);
735 fscal = _mm_andnot_ps(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_ps(fscal,dx21);
739 ty = _mm_mul_ps(fscal,dy21);
740 tz = _mm_mul_ps(fscal,dz21);
742 /* Update vectorial force */
743 fix2 = _mm_add_ps(fix2,tx);
744 fiy2 = _mm_add_ps(fiy2,ty);
745 fiz2 = _mm_add_ps(fiz2,tz);
747 fjx1 = _mm_add_ps(fjx1,tx);
748 fjy1 = _mm_add_ps(fjy1,ty);
749 fjz1 = _mm_add_ps(fjz1,tz);
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 /* COULOMB ELECTROSTATICS */
756 velec = _mm_mul_ps(qq22,rinv22);
757 felec = _mm_mul_ps(velec,rinvsq22);
759 /* Update potential sum for this i atom from the interaction with this j atom. */
760 velec = _mm_andnot_ps(dummy_mask,velec);
761 velecsum = _mm_add_ps(velecsum,velec);
765 fscal = _mm_andnot_ps(dummy_mask,fscal);
767 /* Calculate temporary vectorial force */
768 tx = _mm_mul_ps(fscal,dx22);
769 ty = _mm_mul_ps(fscal,dy22);
770 tz = _mm_mul_ps(fscal,dz22);
772 /* Update vectorial force */
773 fix2 = _mm_add_ps(fix2,tx);
774 fiy2 = _mm_add_ps(fiy2,ty);
775 fiz2 = _mm_add_ps(fiz2,tz);
777 fjx2 = _mm_add_ps(fjx2,tx);
778 fjy2 = _mm_add_ps(fjy2,ty);
779 fjz2 = _mm_add_ps(fjz2,tz);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm_mul_ps(qq23,rinv23);
787 felec = _mm_mul_ps(velec,rinvsq23);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_andnot_ps(dummy_mask,velec);
791 velecsum = _mm_add_ps(velecsum,velec);
795 fscal = _mm_andnot_ps(dummy_mask,fscal);
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_ps(fscal,dx23);
799 ty = _mm_mul_ps(fscal,dy23);
800 tz = _mm_mul_ps(fscal,dz23);
802 /* Update vectorial force */
803 fix2 = _mm_add_ps(fix2,tx);
804 fiy2 = _mm_add_ps(fiy2,ty);
805 fiz2 = _mm_add_ps(fiz2,tz);
807 fjx3 = _mm_add_ps(fjx3,tx);
808 fjy3 = _mm_add_ps(fjy3,ty);
809 fjz3 = _mm_add_ps(fjz3,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 /* COULOMB ELECTROSTATICS */
816 velec = _mm_mul_ps(qq31,rinv31);
817 felec = _mm_mul_ps(velec,rinvsq31);
819 /* Update potential sum for this i atom from the interaction with this j atom. */
820 velec = _mm_andnot_ps(dummy_mask,velec);
821 velecsum = _mm_add_ps(velecsum,velec);
825 fscal = _mm_andnot_ps(dummy_mask,fscal);
827 /* Calculate temporary vectorial force */
828 tx = _mm_mul_ps(fscal,dx31);
829 ty = _mm_mul_ps(fscal,dy31);
830 tz = _mm_mul_ps(fscal,dz31);
832 /* Update vectorial force */
833 fix3 = _mm_add_ps(fix3,tx);
834 fiy3 = _mm_add_ps(fiy3,ty);
835 fiz3 = _mm_add_ps(fiz3,tz);
837 fjx1 = _mm_add_ps(fjx1,tx);
838 fjy1 = _mm_add_ps(fjy1,ty);
839 fjz1 = _mm_add_ps(fjz1,tz);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm_mul_ps(qq32,rinv32);
847 felec = _mm_mul_ps(velec,rinvsq32);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_andnot_ps(dummy_mask,velec);
851 velecsum = _mm_add_ps(velecsum,velec);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx32);
859 ty = _mm_mul_ps(fscal,dy32);
860 tz = _mm_mul_ps(fscal,dz32);
862 /* Update vectorial force */
863 fix3 = _mm_add_ps(fix3,tx);
864 fiy3 = _mm_add_ps(fiy3,ty);
865 fiz3 = _mm_add_ps(fiz3,tz);
867 fjx2 = _mm_add_ps(fjx2,tx);
868 fjy2 = _mm_add_ps(fjy2,ty);
869 fjz2 = _mm_add_ps(fjz2,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* COULOMB ELECTROSTATICS */
876 velec = _mm_mul_ps(qq33,rinv33);
877 felec = _mm_mul_ps(velec,rinvsq33);
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm_andnot_ps(dummy_mask,velec);
881 velecsum = _mm_add_ps(velecsum,velec);
885 fscal = _mm_andnot_ps(dummy_mask,fscal);
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx33);
889 ty = _mm_mul_ps(fscal,dy33);
890 tz = _mm_mul_ps(fscal,dz33);
892 /* Update vectorial force */
893 fix3 = _mm_add_ps(fix3,tx);
894 fiy3 = _mm_add_ps(fiy3,ty);
895 fiz3 = _mm_add_ps(fiz3,tz);
897 fjx3 = _mm_add_ps(fjx3,tx);
898 fjy3 = _mm_add_ps(fjy3,ty);
899 fjz3 = _mm_add_ps(fjz3,tz);
901 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
902 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
903 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
904 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
906 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
907 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
909 /* Inner loop uses 252 flops */
912 /* End of innermost loop */
914 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
915 f+i_coord_offset+DIM,fshift+i_shift_offset);
918 /* Update potential energies */
919 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
921 /* Increment number of inner iterations */
922 inneriter += j_index_end - j_index_start;
924 /* Outer loop uses 19 flops */
927 /* Increment number of outer iterations */
930 /* Update outer/inner flops */
932 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
935 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse2_single
936 * Electrostatics interaction: Coulomb
937 * VdW interaction: None
938 * Geometry: Water4-Water4
939 * Calculate force/pot: Force
942 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse2_single
943 (t_nblist * gmx_restrict nlist,
944 rvec * gmx_restrict xx,
945 rvec * gmx_restrict ff,
946 t_forcerec * gmx_restrict fr,
947 t_mdatoms * gmx_restrict mdatoms,
948 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
949 t_nrnb * gmx_restrict nrnb)
951 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
952 * just 0 for non-waters.
953 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
954 * jnr indices corresponding to data put in the four positions in the SIMD register.
956 int i_shift_offset,i_coord_offset,outeriter,inneriter;
957 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
958 int jnrA,jnrB,jnrC,jnrD;
959 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
960 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
961 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
963 real *shiftvec,*fshift,*x,*f;
964 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
966 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
968 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
970 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
972 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
973 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
974 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
975 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
976 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
977 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
978 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
979 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
980 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
981 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
982 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
983 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
984 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
985 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
986 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
987 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
988 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
990 __m128 dummy_mask,cutoff_mask;
991 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
992 __m128 one = _mm_set1_ps(1.0);
993 __m128 two = _mm_set1_ps(2.0);
999 jindex = nlist->jindex;
1001 shiftidx = nlist->shift;
1003 shiftvec = fr->shift_vec[0];
1004 fshift = fr->fshift[0];
1005 facel = _mm_set1_ps(fr->epsfac);
1006 charge = mdatoms->chargeA;
1008 /* Setup water-specific parameters */
1009 inr = nlist->iinr[0];
1010 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1011 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1012 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1014 jq1 = _mm_set1_ps(charge[inr+1]);
1015 jq2 = _mm_set1_ps(charge[inr+2]);
1016 jq3 = _mm_set1_ps(charge[inr+3]);
1017 qq11 = _mm_mul_ps(iq1,jq1);
1018 qq12 = _mm_mul_ps(iq1,jq2);
1019 qq13 = _mm_mul_ps(iq1,jq3);
1020 qq21 = _mm_mul_ps(iq2,jq1);
1021 qq22 = _mm_mul_ps(iq2,jq2);
1022 qq23 = _mm_mul_ps(iq2,jq3);
1023 qq31 = _mm_mul_ps(iq3,jq1);
1024 qq32 = _mm_mul_ps(iq3,jq2);
1025 qq33 = _mm_mul_ps(iq3,jq3);
1027 /* Avoid stupid compiler warnings */
1028 jnrA = jnrB = jnrC = jnrD = 0;
1029 j_coord_offsetA = 0;
1030 j_coord_offsetB = 0;
1031 j_coord_offsetC = 0;
1032 j_coord_offsetD = 0;
1037 for(iidx=0;iidx<4*DIM;iidx++)
1039 scratch[iidx] = 0.0;
1042 /* Start outer loop over neighborlists */
1043 for(iidx=0; iidx<nri; iidx++)
1045 /* Load shift vector for this list */
1046 i_shift_offset = DIM*shiftidx[iidx];
1048 /* Load limits for loop over neighbors */
1049 j_index_start = jindex[iidx];
1050 j_index_end = jindex[iidx+1];
1052 /* Get outer coordinate index */
1054 i_coord_offset = DIM*inr;
1056 /* Load i particle coords and add shift vector */
1057 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1058 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1060 fix1 = _mm_setzero_ps();
1061 fiy1 = _mm_setzero_ps();
1062 fiz1 = _mm_setzero_ps();
1063 fix2 = _mm_setzero_ps();
1064 fiy2 = _mm_setzero_ps();
1065 fiz2 = _mm_setzero_ps();
1066 fix3 = _mm_setzero_ps();
1067 fiy3 = _mm_setzero_ps();
1068 fiz3 = _mm_setzero_ps();
1070 /* Start inner kernel loop */
1071 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1074 /* Get j neighbor index, and coordinate index */
1076 jnrB = jjnr[jidx+1];
1077 jnrC = jjnr[jidx+2];
1078 jnrD = jjnr[jidx+3];
1079 j_coord_offsetA = DIM*jnrA;
1080 j_coord_offsetB = DIM*jnrB;
1081 j_coord_offsetC = DIM*jnrC;
1082 j_coord_offsetD = DIM*jnrD;
1084 /* load j atom coordinates */
1085 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1086 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1087 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1089 /* Calculate displacement vector */
1090 dx11 = _mm_sub_ps(ix1,jx1);
1091 dy11 = _mm_sub_ps(iy1,jy1);
1092 dz11 = _mm_sub_ps(iz1,jz1);
1093 dx12 = _mm_sub_ps(ix1,jx2);
1094 dy12 = _mm_sub_ps(iy1,jy2);
1095 dz12 = _mm_sub_ps(iz1,jz2);
1096 dx13 = _mm_sub_ps(ix1,jx3);
1097 dy13 = _mm_sub_ps(iy1,jy3);
1098 dz13 = _mm_sub_ps(iz1,jz3);
1099 dx21 = _mm_sub_ps(ix2,jx1);
1100 dy21 = _mm_sub_ps(iy2,jy1);
1101 dz21 = _mm_sub_ps(iz2,jz1);
1102 dx22 = _mm_sub_ps(ix2,jx2);
1103 dy22 = _mm_sub_ps(iy2,jy2);
1104 dz22 = _mm_sub_ps(iz2,jz2);
1105 dx23 = _mm_sub_ps(ix2,jx3);
1106 dy23 = _mm_sub_ps(iy2,jy3);
1107 dz23 = _mm_sub_ps(iz2,jz3);
1108 dx31 = _mm_sub_ps(ix3,jx1);
1109 dy31 = _mm_sub_ps(iy3,jy1);
1110 dz31 = _mm_sub_ps(iz3,jz1);
1111 dx32 = _mm_sub_ps(ix3,jx2);
1112 dy32 = _mm_sub_ps(iy3,jy2);
1113 dz32 = _mm_sub_ps(iz3,jz2);
1114 dx33 = _mm_sub_ps(ix3,jx3);
1115 dy33 = _mm_sub_ps(iy3,jy3);
1116 dz33 = _mm_sub_ps(iz3,jz3);
1118 /* Calculate squared distance and things based on it */
1119 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1120 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1121 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1122 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1123 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1124 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1125 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1126 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1127 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1129 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1130 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1131 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1132 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1133 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1134 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1135 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1136 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1137 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1139 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1140 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1141 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1142 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1143 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1144 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1145 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1146 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1147 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1149 fjx1 = _mm_setzero_ps();
1150 fjy1 = _mm_setzero_ps();
1151 fjz1 = _mm_setzero_ps();
1152 fjx2 = _mm_setzero_ps();
1153 fjy2 = _mm_setzero_ps();
1154 fjz2 = _mm_setzero_ps();
1155 fjx3 = _mm_setzero_ps();
1156 fjy3 = _mm_setzero_ps();
1157 fjz3 = _mm_setzero_ps();
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 /* COULOMB ELECTROSTATICS */
1164 velec = _mm_mul_ps(qq11,rinv11);
1165 felec = _mm_mul_ps(velec,rinvsq11);
1169 /* Calculate temporary vectorial force */
1170 tx = _mm_mul_ps(fscal,dx11);
1171 ty = _mm_mul_ps(fscal,dy11);
1172 tz = _mm_mul_ps(fscal,dz11);
1174 /* Update vectorial force */
1175 fix1 = _mm_add_ps(fix1,tx);
1176 fiy1 = _mm_add_ps(fiy1,ty);
1177 fiz1 = _mm_add_ps(fiz1,tz);
1179 fjx1 = _mm_add_ps(fjx1,tx);
1180 fjy1 = _mm_add_ps(fjy1,ty);
1181 fjz1 = _mm_add_ps(fjz1,tz);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* COULOMB ELECTROSTATICS */
1188 velec = _mm_mul_ps(qq12,rinv12);
1189 felec = _mm_mul_ps(velec,rinvsq12);
1193 /* Calculate temporary vectorial force */
1194 tx = _mm_mul_ps(fscal,dx12);
1195 ty = _mm_mul_ps(fscal,dy12);
1196 tz = _mm_mul_ps(fscal,dz12);
1198 /* Update vectorial force */
1199 fix1 = _mm_add_ps(fix1,tx);
1200 fiy1 = _mm_add_ps(fiy1,ty);
1201 fiz1 = _mm_add_ps(fiz1,tz);
1203 fjx2 = _mm_add_ps(fjx2,tx);
1204 fjy2 = _mm_add_ps(fjy2,ty);
1205 fjz2 = _mm_add_ps(fjz2,tz);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 /* COULOMB ELECTROSTATICS */
1212 velec = _mm_mul_ps(qq13,rinv13);
1213 felec = _mm_mul_ps(velec,rinvsq13);
1217 /* Calculate temporary vectorial force */
1218 tx = _mm_mul_ps(fscal,dx13);
1219 ty = _mm_mul_ps(fscal,dy13);
1220 tz = _mm_mul_ps(fscal,dz13);
1222 /* Update vectorial force */
1223 fix1 = _mm_add_ps(fix1,tx);
1224 fiy1 = _mm_add_ps(fiy1,ty);
1225 fiz1 = _mm_add_ps(fiz1,tz);
1227 fjx3 = _mm_add_ps(fjx3,tx);
1228 fjy3 = _mm_add_ps(fjy3,ty);
1229 fjz3 = _mm_add_ps(fjz3,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 /* COULOMB ELECTROSTATICS */
1236 velec = _mm_mul_ps(qq21,rinv21);
1237 felec = _mm_mul_ps(velec,rinvsq21);
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_ps(fscal,dx21);
1243 ty = _mm_mul_ps(fscal,dy21);
1244 tz = _mm_mul_ps(fscal,dz21);
1246 /* Update vectorial force */
1247 fix2 = _mm_add_ps(fix2,tx);
1248 fiy2 = _mm_add_ps(fiy2,ty);
1249 fiz2 = _mm_add_ps(fiz2,tz);
1251 fjx1 = _mm_add_ps(fjx1,tx);
1252 fjy1 = _mm_add_ps(fjy1,ty);
1253 fjz1 = _mm_add_ps(fjz1,tz);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 /* COULOMB ELECTROSTATICS */
1260 velec = _mm_mul_ps(qq22,rinv22);
1261 felec = _mm_mul_ps(velec,rinvsq22);
1265 /* Calculate temporary vectorial force */
1266 tx = _mm_mul_ps(fscal,dx22);
1267 ty = _mm_mul_ps(fscal,dy22);
1268 tz = _mm_mul_ps(fscal,dz22);
1270 /* Update vectorial force */
1271 fix2 = _mm_add_ps(fix2,tx);
1272 fiy2 = _mm_add_ps(fiy2,ty);
1273 fiz2 = _mm_add_ps(fiz2,tz);
1275 fjx2 = _mm_add_ps(fjx2,tx);
1276 fjy2 = _mm_add_ps(fjy2,ty);
1277 fjz2 = _mm_add_ps(fjz2,tz);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 /* COULOMB ELECTROSTATICS */
1284 velec = _mm_mul_ps(qq23,rinv23);
1285 felec = _mm_mul_ps(velec,rinvsq23);
1289 /* Calculate temporary vectorial force */
1290 tx = _mm_mul_ps(fscal,dx23);
1291 ty = _mm_mul_ps(fscal,dy23);
1292 tz = _mm_mul_ps(fscal,dz23);
1294 /* Update vectorial force */
1295 fix2 = _mm_add_ps(fix2,tx);
1296 fiy2 = _mm_add_ps(fiy2,ty);
1297 fiz2 = _mm_add_ps(fiz2,tz);
1299 fjx3 = _mm_add_ps(fjx3,tx);
1300 fjy3 = _mm_add_ps(fjy3,ty);
1301 fjz3 = _mm_add_ps(fjz3,tz);
1303 /**************************
1304 * CALCULATE INTERACTIONS *
1305 **************************/
1307 /* COULOMB ELECTROSTATICS */
1308 velec = _mm_mul_ps(qq31,rinv31);
1309 felec = _mm_mul_ps(velec,rinvsq31);
1313 /* Calculate temporary vectorial force */
1314 tx = _mm_mul_ps(fscal,dx31);
1315 ty = _mm_mul_ps(fscal,dy31);
1316 tz = _mm_mul_ps(fscal,dz31);
1318 /* Update vectorial force */
1319 fix3 = _mm_add_ps(fix3,tx);
1320 fiy3 = _mm_add_ps(fiy3,ty);
1321 fiz3 = _mm_add_ps(fiz3,tz);
1323 fjx1 = _mm_add_ps(fjx1,tx);
1324 fjy1 = _mm_add_ps(fjy1,ty);
1325 fjz1 = _mm_add_ps(fjz1,tz);
1327 /**************************
1328 * CALCULATE INTERACTIONS *
1329 **************************/
1331 /* COULOMB ELECTROSTATICS */
1332 velec = _mm_mul_ps(qq32,rinv32);
1333 felec = _mm_mul_ps(velec,rinvsq32);
1337 /* Calculate temporary vectorial force */
1338 tx = _mm_mul_ps(fscal,dx32);
1339 ty = _mm_mul_ps(fscal,dy32);
1340 tz = _mm_mul_ps(fscal,dz32);
1342 /* Update vectorial force */
1343 fix3 = _mm_add_ps(fix3,tx);
1344 fiy3 = _mm_add_ps(fiy3,ty);
1345 fiz3 = _mm_add_ps(fiz3,tz);
1347 fjx2 = _mm_add_ps(fjx2,tx);
1348 fjy2 = _mm_add_ps(fjy2,ty);
1349 fjz2 = _mm_add_ps(fjz2,tz);
1351 /**************************
1352 * CALCULATE INTERACTIONS *
1353 **************************/
1355 /* COULOMB ELECTROSTATICS */
1356 velec = _mm_mul_ps(qq33,rinv33);
1357 felec = _mm_mul_ps(velec,rinvsq33);
1361 /* Calculate temporary vectorial force */
1362 tx = _mm_mul_ps(fscal,dx33);
1363 ty = _mm_mul_ps(fscal,dy33);
1364 tz = _mm_mul_ps(fscal,dz33);
1366 /* Update vectorial force */
1367 fix3 = _mm_add_ps(fix3,tx);
1368 fiy3 = _mm_add_ps(fiy3,ty);
1369 fiz3 = _mm_add_ps(fiz3,tz);
1371 fjx3 = _mm_add_ps(fjx3,tx);
1372 fjy3 = _mm_add_ps(fjy3,ty);
1373 fjz3 = _mm_add_ps(fjz3,tz);
1375 fjptrA = f+j_coord_offsetA;
1376 fjptrB = f+j_coord_offsetB;
1377 fjptrC = f+j_coord_offsetC;
1378 fjptrD = f+j_coord_offsetD;
1380 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1381 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1383 /* Inner loop uses 243 flops */
1386 if(jidx<j_index_end)
1389 /* Get j neighbor index, and coordinate index */
1390 jnrlistA = jjnr[jidx];
1391 jnrlistB = jjnr[jidx+1];
1392 jnrlistC = jjnr[jidx+2];
1393 jnrlistD = jjnr[jidx+3];
1394 /* Sign of each element will be negative for non-real atoms.
1395 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1396 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1398 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1399 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1400 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1401 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1402 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1403 j_coord_offsetA = DIM*jnrA;
1404 j_coord_offsetB = DIM*jnrB;
1405 j_coord_offsetC = DIM*jnrC;
1406 j_coord_offsetD = DIM*jnrD;
1408 /* load j atom coordinates */
1409 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1410 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1411 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1413 /* Calculate displacement vector */
1414 dx11 = _mm_sub_ps(ix1,jx1);
1415 dy11 = _mm_sub_ps(iy1,jy1);
1416 dz11 = _mm_sub_ps(iz1,jz1);
1417 dx12 = _mm_sub_ps(ix1,jx2);
1418 dy12 = _mm_sub_ps(iy1,jy2);
1419 dz12 = _mm_sub_ps(iz1,jz2);
1420 dx13 = _mm_sub_ps(ix1,jx3);
1421 dy13 = _mm_sub_ps(iy1,jy3);
1422 dz13 = _mm_sub_ps(iz1,jz3);
1423 dx21 = _mm_sub_ps(ix2,jx1);
1424 dy21 = _mm_sub_ps(iy2,jy1);
1425 dz21 = _mm_sub_ps(iz2,jz1);
1426 dx22 = _mm_sub_ps(ix2,jx2);
1427 dy22 = _mm_sub_ps(iy2,jy2);
1428 dz22 = _mm_sub_ps(iz2,jz2);
1429 dx23 = _mm_sub_ps(ix2,jx3);
1430 dy23 = _mm_sub_ps(iy2,jy3);
1431 dz23 = _mm_sub_ps(iz2,jz3);
1432 dx31 = _mm_sub_ps(ix3,jx1);
1433 dy31 = _mm_sub_ps(iy3,jy1);
1434 dz31 = _mm_sub_ps(iz3,jz1);
1435 dx32 = _mm_sub_ps(ix3,jx2);
1436 dy32 = _mm_sub_ps(iy3,jy2);
1437 dz32 = _mm_sub_ps(iz3,jz2);
1438 dx33 = _mm_sub_ps(ix3,jx3);
1439 dy33 = _mm_sub_ps(iy3,jy3);
1440 dz33 = _mm_sub_ps(iz3,jz3);
1442 /* Calculate squared distance and things based on it */
1443 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1444 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1445 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1446 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1447 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1448 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1449 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1450 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1451 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1453 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1454 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1455 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1456 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1457 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1458 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1459 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1460 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1461 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1463 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1464 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1465 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1466 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1467 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1468 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1469 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1470 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1471 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1473 fjx1 = _mm_setzero_ps();
1474 fjy1 = _mm_setzero_ps();
1475 fjz1 = _mm_setzero_ps();
1476 fjx2 = _mm_setzero_ps();
1477 fjy2 = _mm_setzero_ps();
1478 fjz2 = _mm_setzero_ps();
1479 fjx3 = _mm_setzero_ps();
1480 fjy3 = _mm_setzero_ps();
1481 fjz3 = _mm_setzero_ps();
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 /* COULOMB ELECTROSTATICS */
1488 velec = _mm_mul_ps(qq11,rinv11);
1489 felec = _mm_mul_ps(velec,rinvsq11);
1493 fscal = _mm_andnot_ps(dummy_mask,fscal);
1495 /* Calculate temporary vectorial force */
1496 tx = _mm_mul_ps(fscal,dx11);
1497 ty = _mm_mul_ps(fscal,dy11);
1498 tz = _mm_mul_ps(fscal,dz11);
1500 /* Update vectorial force */
1501 fix1 = _mm_add_ps(fix1,tx);
1502 fiy1 = _mm_add_ps(fiy1,ty);
1503 fiz1 = _mm_add_ps(fiz1,tz);
1505 fjx1 = _mm_add_ps(fjx1,tx);
1506 fjy1 = _mm_add_ps(fjy1,ty);
1507 fjz1 = _mm_add_ps(fjz1,tz);
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 /* COULOMB ELECTROSTATICS */
1514 velec = _mm_mul_ps(qq12,rinv12);
1515 felec = _mm_mul_ps(velec,rinvsq12);
1519 fscal = _mm_andnot_ps(dummy_mask,fscal);
1521 /* Calculate temporary vectorial force */
1522 tx = _mm_mul_ps(fscal,dx12);
1523 ty = _mm_mul_ps(fscal,dy12);
1524 tz = _mm_mul_ps(fscal,dz12);
1526 /* Update vectorial force */
1527 fix1 = _mm_add_ps(fix1,tx);
1528 fiy1 = _mm_add_ps(fiy1,ty);
1529 fiz1 = _mm_add_ps(fiz1,tz);
1531 fjx2 = _mm_add_ps(fjx2,tx);
1532 fjy2 = _mm_add_ps(fjy2,ty);
1533 fjz2 = _mm_add_ps(fjz2,tz);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 /* COULOMB ELECTROSTATICS */
1540 velec = _mm_mul_ps(qq13,rinv13);
1541 felec = _mm_mul_ps(velec,rinvsq13);
1545 fscal = _mm_andnot_ps(dummy_mask,fscal);
1547 /* Calculate temporary vectorial force */
1548 tx = _mm_mul_ps(fscal,dx13);
1549 ty = _mm_mul_ps(fscal,dy13);
1550 tz = _mm_mul_ps(fscal,dz13);
1552 /* Update vectorial force */
1553 fix1 = _mm_add_ps(fix1,tx);
1554 fiy1 = _mm_add_ps(fiy1,ty);
1555 fiz1 = _mm_add_ps(fiz1,tz);
1557 fjx3 = _mm_add_ps(fjx3,tx);
1558 fjy3 = _mm_add_ps(fjy3,ty);
1559 fjz3 = _mm_add_ps(fjz3,tz);
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1565 /* COULOMB ELECTROSTATICS */
1566 velec = _mm_mul_ps(qq21,rinv21);
1567 felec = _mm_mul_ps(velec,rinvsq21);
1571 fscal = _mm_andnot_ps(dummy_mask,fscal);
1573 /* Calculate temporary vectorial force */
1574 tx = _mm_mul_ps(fscal,dx21);
1575 ty = _mm_mul_ps(fscal,dy21);
1576 tz = _mm_mul_ps(fscal,dz21);
1578 /* Update vectorial force */
1579 fix2 = _mm_add_ps(fix2,tx);
1580 fiy2 = _mm_add_ps(fiy2,ty);
1581 fiz2 = _mm_add_ps(fiz2,tz);
1583 fjx1 = _mm_add_ps(fjx1,tx);
1584 fjy1 = _mm_add_ps(fjy1,ty);
1585 fjz1 = _mm_add_ps(fjz1,tz);
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 /* COULOMB ELECTROSTATICS */
1592 velec = _mm_mul_ps(qq22,rinv22);
1593 felec = _mm_mul_ps(velec,rinvsq22);
1597 fscal = _mm_andnot_ps(dummy_mask,fscal);
1599 /* Calculate temporary vectorial force */
1600 tx = _mm_mul_ps(fscal,dx22);
1601 ty = _mm_mul_ps(fscal,dy22);
1602 tz = _mm_mul_ps(fscal,dz22);
1604 /* Update vectorial force */
1605 fix2 = _mm_add_ps(fix2,tx);
1606 fiy2 = _mm_add_ps(fiy2,ty);
1607 fiz2 = _mm_add_ps(fiz2,tz);
1609 fjx2 = _mm_add_ps(fjx2,tx);
1610 fjy2 = _mm_add_ps(fjy2,ty);
1611 fjz2 = _mm_add_ps(fjz2,tz);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 /* COULOMB ELECTROSTATICS */
1618 velec = _mm_mul_ps(qq23,rinv23);
1619 felec = _mm_mul_ps(velec,rinvsq23);
1623 fscal = _mm_andnot_ps(dummy_mask,fscal);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_ps(fscal,dx23);
1627 ty = _mm_mul_ps(fscal,dy23);
1628 tz = _mm_mul_ps(fscal,dz23);
1630 /* Update vectorial force */
1631 fix2 = _mm_add_ps(fix2,tx);
1632 fiy2 = _mm_add_ps(fiy2,ty);
1633 fiz2 = _mm_add_ps(fiz2,tz);
1635 fjx3 = _mm_add_ps(fjx3,tx);
1636 fjy3 = _mm_add_ps(fjy3,ty);
1637 fjz3 = _mm_add_ps(fjz3,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* COULOMB ELECTROSTATICS */
1644 velec = _mm_mul_ps(qq31,rinv31);
1645 felec = _mm_mul_ps(velec,rinvsq31);
1649 fscal = _mm_andnot_ps(dummy_mask,fscal);
1651 /* Calculate temporary vectorial force */
1652 tx = _mm_mul_ps(fscal,dx31);
1653 ty = _mm_mul_ps(fscal,dy31);
1654 tz = _mm_mul_ps(fscal,dz31);
1656 /* Update vectorial force */
1657 fix3 = _mm_add_ps(fix3,tx);
1658 fiy3 = _mm_add_ps(fiy3,ty);
1659 fiz3 = _mm_add_ps(fiz3,tz);
1661 fjx1 = _mm_add_ps(fjx1,tx);
1662 fjy1 = _mm_add_ps(fjy1,ty);
1663 fjz1 = _mm_add_ps(fjz1,tz);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 /* COULOMB ELECTROSTATICS */
1670 velec = _mm_mul_ps(qq32,rinv32);
1671 felec = _mm_mul_ps(velec,rinvsq32);
1675 fscal = _mm_andnot_ps(dummy_mask,fscal);
1677 /* Calculate temporary vectorial force */
1678 tx = _mm_mul_ps(fscal,dx32);
1679 ty = _mm_mul_ps(fscal,dy32);
1680 tz = _mm_mul_ps(fscal,dz32);
1682 /* Update vectorial force */
1683 fix3 = _mm_add_ps(fix3,tx);
1684 fiy3 = _mm_add_ps(fiy3,ty);
1685 fiz3 = _mm_add_ps(fiz3,tz);
1687 fjx2 = _mm_add_ps(fjx2,tx);
1688 fjy2 = _mm_add_ps(fjy2,ty);
1689 fjz2 = _mm_add_ps(fjz2,tz);
1691 /**************************
1692 * CALCULATE INTERACTIONS *
1693 **************************/
1695 /* COULOMB ELECTROSTATICS */
1696 velec = _mm_mul_ps(qq33,rinv33);
1697 felec = _mm_mul_ps(velec,rinvsq33);
1701 fscal = _mm_andnot_ps(dummy_mask,fscal);
1703 /* Calculate temporary vectorial force */
1704 tx = _mm_mul_ps(fscal,dx33);
1705 ty = _mm_mul_ps(fscal,dy33);
1706 tz = _mm_mul_ps(fscal,dz33);
1708 /* Update vectorial force */
1709 fix3 = _mm_add_ps(fix3,tx);
1710 fiy3 = _mm_add_ps(fiy3,ty);
1711 fiz3 = _mm_add_ps(fiz3,tz);
1713 fjx3 = _mm_add_ps(fjx3,tx);
1714 fjy3 = _mm_add_ps(fjy3,ty);
1715 fjz3 = _mm_add_ps(fjz3,tz);
1717 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1722 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1723 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1725 /* Inner loop uses 243 flops */
1728 /* End of innermost loop */
1730 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1731 f+i_coord_offset+DIM,fshift+i_shift_offset);
1733 /* Increment number of inner iterations */
1734 inneriter += j_index_end - j_index_start;
1736 /* Outer loop uses 18 flops */
1739 /* Increment number of outer iterations */
1742 /* Update outer/inner flops */
1744 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);