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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse2_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
90 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
92 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
94 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
98 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
101 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
102 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
103 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
130 jq1 = _mm_set1_ps(charge[inr+1]);
131 jq2 = _mm_set1_ps(charge[inr+2]);
132 jq3 = _mm_set1_ps(charge[inr+3]);
133 qq11 = _mm_mul_ps(iq1,jq1);
134 qq12 = _mm_mul_ps(iq1,jq2);
135 qq13 = _mm_mul_ps(iq1,jq3);
136 qq21 = _mm_mul_ps(iq2,jq1);
137 qq22 = _mm_mul_ps(iq2,jq2);
138 qq23 = _mm_mul_ps(iq2,jq3);
139 qq31 = _mm_mul_ps(iq3,jq1);
140 qq32 = _mm_mul_ps(iq3,jq2);
141 qq33 = _mm_mul_ps(iq3,jq3);
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
174 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176 fix1 = _mm_setzero_ps();
177 fiy1 = _mm_setzero_ps();
178 fiz1 = _mm_setzero_ps();
179 fix2 = _mm_setzero_ps();
180 fiy2 = _mm_setzero_ps();
181 fiz2 = _mm_setzero_ps();
182 fix3 = _mm_setzero_ps();
183 fiy3 = _mm_setzero_ps();
184 fiz3 = _mm_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_ps();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
193 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
200 j_coord_offsetC = DIM*jnrC;
201 j_coord_offsetD = DIM*jnrD;
203 /* load j atom coordinates */
204 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
205 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
206 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
208 /* Calculate displacement vector */
209 dx11 = _mm_sub_ps(ix1,jx1);
210 dy11 = _mm_sub_ps(iy1,jy1);
211 dz11 = _mm_sub_ps(iz1,jz1);
212 dx12 = _mm_sub_ps(ix1,jx2);
213 dy12 = _mm_sub_ps(iy1,jy2);
214 dz12 = _mm_sub_ps(iz1,jz2);
215 dx13 = _mm_sub_ps(ix1,jx3);
216 dy13 = _mm_sub_ps(iy1,jy3);
217 dz13 = _mm_sub_ps(iz1,jz3);
218 dx21 = _mm_sub_ps(ix2,jx1);
219 dy21 = _mm_sub_ps(iy2,jy1);
220 dz21 = _mm_sub_ps(iz2,jz1);
221 dx22 = _mm_sub_ps(ix2,jx2);
222 dy22 = _mm_sub_ps(iy2,jy2);
223 dz22 = _mm_sub_ps(iz2,jz2);
224 dx23 = _mm_sub_ps(ix2,jx3);
225 dy23 = _mm_sub_ps(iy2,jy3);
226 dz23 = _mm_sub_ps(iz2,jz3);
227 dx31 = _mm_sub_ps(ix3,jx1);
228 dy31 = _mm_sub_ps(iy3,jy1);
229 dz31 = _mm_sub_ps(iz3,jz1);
230 dx32 = _mm_sub_ps(ix3,jx2);
231 dy32 = _mm_sub_ps(iy3,jy2);
232 dz32 = _mm_sub_ps(iz3,jz2);
233 dx33 = _mm_sub_ps(ix3,jx3);
234 dy33 = _mm_sub_ps(iy3,jy3);
235 dz33 = _mm_sub_ps(iz3,jz3);
237 /* Calculate squared distance and things based on it */
238 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
239 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
240 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
241 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
242 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
243 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
244 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
245 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
246 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
248 rinv11 = gmx_mm_invsqrt_ps(rsq11);
249 rinv12 = gmx_mm_invsqrt_ps(rsq12);
250 rinv13 = gmx_mm_invsqrt_ps(rsq13);
251 rinv21 = gmx_mm_invsqrt_ps(rsq21);
252 rinv22 = gmx_mm_invsqrt_ps(rsq22);
253 rinv23 = gmx_mm_invsqrt_ps(rsq23);
254 rinv31 = gmx_mm_invsqrt_ps(rsq31);
255 rinv32 = gmx_mm_invsqrt_ps(rsq32);
256 rinv33 = gmx_mm_invsqrt_ps(rsq33);
258 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
259 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
260 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
261 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
262 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
263 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
264 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
265 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
266 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
268 fjx1 = _mm_setzero_ps();
269 fjy1 = _mm_setzero_ps();
270 fjz1 = _mm_setzero_ps();
271 fjx2 = _mm_setzero_ps();
272 fjy2 = _mm_setzero_ps();
273 fjz2 = _mm_setzero_ps();
274 fjx3 = _mm_setzero_ps();
275 fjy3 = _mm_setzero_ps();
276 fjz3 = _mm_setzero_ps();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 /* COULOMB ELECTROSTATICS */
283 velec = _mm_mul_ps(qq11,rinv11);
284 felec = _mm_mul_ps(velec,rinvsq11);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velecsum = _mm_add_ps(velecsum,velec);
291 /* Calculate temporary vectorial force */
292 tx = _mm_mul_ps(fscal,dx11);
293 ty = _mm_mul_ps(fscal,dy11);
294 tz = _mm_mul_ps(fscal,dz11);
296 /* Update vectorial force */
297 fix1 = _mm_add_ps(fix1,tx);
298 fiy1 = _mm_add_ps(fiy1,ty);
299 fiz1 = _mm_add_ps(fiz1,tz);
301 fjx1 = _mm_add_ps(fjx1,tx);
302 fjy1 = _mm_add_ps(fjy1,ty);
303 fjz1 = _mm_add_ps(fjz1,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* COULOMB ELECTROSTATICS */
310 velec = _mm_mul_ps(qq12,rinv12);
311 felec = _mm_mul_ps(velec,rinvsq12);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velecsum = _mm_add_ps(velecsum,velec);
318 /* Calculate temporary vectorial force */
319 tx = _mm_mul_ps(fscal,dx12);
320 ty = _mm_mul_ps(fscal,dy12);
321 tz = _mm_mul_ps(fscal,dz12);
323 /* Update vectorial force */
324 fix1 = _mm_add_ps(fix1,tx);
325 fiy1 = _mm_add_ps(fiy1,ty);
326 fiz1 = _mm_add_ps(fiz1,tz);
328 fjx2 = _mm_add_ps(fjx2,tx);
329 fjy2 = _mm_add_ps(fjy2,ty);
330 fjz2 = _mm_add_ps(fjz2,tz);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 /* COULOMB ELECTROSTATICS */
337 velec = _mm_mul_ps(qq13,rinv13);
338 felec = _mm_mul_ps(velec,rinvsq13);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_ps(velecsum,velec);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_ps(fscal,dx13);
347 ty = _mm_mul_ps(fscal,dy13);
348 tz = _mm_mul_ps(fscal,dz13);
350 /* Update vectorial force */
351 fix1 = _mm_add_ps(fix1,tx);
352 fiy1 = _mm_add_ps(fiy1,ty);
353 fiz1 = _mm_add_ps(fiz1,tz);
355 fjx3 = _mm_add_ps(fjx3,tx);
356 fjy3 = _mm_add_ps(fjy3,ty);
357 fjz3 = _mm_add_ps(fjz3,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_ps(qq21,rinv21);
365 felec = _mm_mul_ps(velec,rinvsq21);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_ps(fscal,dx21);
374 ty = _mm_mul_ps(fscal,dy21);
375 tz = _mm_mul_ps(fscal,dz21);
377 /* Update vectorial force */
378 fix2 = _mm_add_ps(fix2,tx);
379 fiy2 = _mm_add_ps(fiy2,ty);
380 fiz2 = _mm_add_ps(fiz2,tz);
382 fjx1 = _mm_add_ps(fjx1,tx);
383 fjy1 = _mm_add_ps(fjy1,ty);
384 fjz1 = _mm_add_ps(fjz1,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* COULOMB ELECTROSTATICS */
391 velec = _mm_mul_ps(qq22,rinv22);
392 felec = _mm_mul_ps(velec,rinvsq22);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm_mul_ps(fscal,dx22);
401 ty = _mm_mul_ps(fscal,dy22);
402 tz = _mm_mul_ps(fscal,dz22);
404 /* Update vectorial force */
405 fix2 = _mm_add_ps(fix2,tx);
406 fiy2 = _mm_add_ps(fiy2,ty);
407 fiz2 = _mm_add_ps(fiz2,tz);
409 fjx2 = _mm_add_ps(fjx2,tx);
410 fjy2 = _mm_add_ps(fjy2,ty);
411 fjz2 = _mm_add_ps(fjz2,tz);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 /* COULOMB ELECTROSTATICS */
418 velec = _mm_mul_ps(qq23,rinv23);
419 felec = _mm_mul_ps(velec,rinvsq23);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velecsum = _mm_add_ps(velecsum,velec);
426 /* Calculate temporary vectorial force */
427 tx = _mm_mul_ps(fscal,dx23);
428 ty = _mm_mul_ps(fscal,dy23);
429 tz = _mm_mul_ps(fscal,dz23);
431 /* Update vectorial force */
432 fix2 = _mm_add_ps(fix2,tx);
433 fiy2 = _mm_add_ps(fiy2,ty);
434 fiz2 = _mm_add_ps(fiz2,tz);
436 fjx3 = _mm_add_ps(fjx3,tx);
437 fjy3 = _mm_add_ps(fjy3,ty);
438 fjz3 = _mm_add_ps(fjz3,tz);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 /* COULOMB ELECTROSTATICS */
445 velec = _mm_mul_ps(qq31,rinv31);
446 felec = _mm_mul_ps(velec,rinvsq31);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velecsum = _mm_add_ps(velecsum,velec);
453 /* Calculate temporary vectorial force */
454 tx = _mm_mul_ps(fscal,dx31);
455 ty = _mm_mul_ps(fscal,dy31);
456 tz = _mm_mul_ps(fscal,dz31);
458 /* Update vectorial force */
459 fix3 = _mm_add_ps(fix3,tx);
460 fiy3 = _mm_add_ps(fiy3,ty);
461 fiz3 = _mm_add_ps(fiz3,tz);
463 fjx1 = _mm_add_ps(fjx1,tx);
464 fjy1 = _mm_add_ps(fjy1,ty);
465 fjz1 = _mm_add_ps(fjz1,tz);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 /* COULOMB ELECTROSTATICS */
472 velec = _mm_mul_ps(qq32,rinv32);
473 felec = _mm_mul_ps(velec,rinvsq32);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velecsum = _mm_add_ps(velecsum,velec);
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_ps(fscal,dx32);
482 ty = _mm_mul_ps(fscal,dy32);
483 tz = _mm_mul_ps(fscal,dz32);
485 /* Update vectorial force */
486 fix3 = _mm_add_ps(fix3,tx);
487 fiy3 = _mm_add_ps(fiy3,ty);
488 fiz3 = _mm_add_ps(fiz3,tz);
490 fjx2 = _mm_add_ps(fjx2,tx);
491 fjy2 = _mm_add_ps(fjy2,ty);
492 fjz2 = _mm_add_ps(fjz2,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* COULOMB ELECTROSTATICS */
499 velec = _mm_mul_ps(qq33,rinv33);
500 felec = _mm_mul_ps(velec,rinvsq33);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm_add_ps(velecsum,velec);
507 /* Calculate temporary vectorial force */
508 tx = _mm_mul_ps(fscal,dx33);
509 ty = _mm_mul_ps(fscal,dy33);
510 tz = _mm_mul_ps(fscal,dz33);
512 /* Update vectorial force */
513 fix3 = _mm_add_ps(fix3,tx);
514 fiy3 = _mm_add_ps(fiy3,ty);
515 fiz3 = _mm_add_ps(fiz3,tz);
517 fjx3 = _mm_add_ps(fjx3,tx);
518 fjy3 = _mm_add_ps(fjy3,ty);
519 fjz3 = _mm_add_ps(fjz3,tz);
521 fjptrA = f+j_coord_offsetA;
522 fjptrB = f+j_coord_offsetB;
523 fjptrC = f+j_coord_offsetC;
524 fjptrD = f+j_coord_offsetD;
526 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
527 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
529 /* Inner loop uses 252 flops */
535 /* Get j neighbor index, and coordinate index */
536 jnrlistA = jjnr[jidx];
537 jnrlistB = jjnr[jidx+1];
538 jnrlistC = jjnr[jidx+2];
539 jnrlistD = jjnr[jidx+3];
540 /* Sign of each element will be negative for non-real atoms.
541 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
542 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
544 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
545 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
546 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
547 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
548 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
549 j_coord_offsetA = DIM*jnrA;
550 j_coord_offsetB = DIM*jnrB;
551 j_coord_offsetC = DIM*jnrC;
552 j_coord_offsetD = DIM*jnrD;
554 /* load j atom coordinates */
555 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
556 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
557 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
559 /* Calculate displacement vector */
560 dx11 = _mm_sub_ps(ix1,jx1);
561 dy11 = _mm_sub_ps(iy1,jy1);
562 dz11 = _mm_sub_ps(iz1,jz1);
563 dx12 = _mm_sub_ps(ix1,jx2);
564 dy12 = _mm_sub_ps(iy1,jy2);
565 dz12 = _mm_sub_ps(iz1,jz2);
566 dx13 = _mm_sub_ps(ix1,jx3);
567 dy13 = _mm_sub_ps(iy1,jy3);
568 dz13 = _mm_sub_ps(iz1,jz3);
569 dx21 = _mm_sub_ps(ix2,jx1);
570 dy21 = _mm_sub_ps(iy2,jy1);
571 dz21 = _mm_sub_ps(iz2,jz1);
572 dx22 = _mm_sub_ps(ix2,jx2);
573 dy22 = _mm_sub_ps(iy2,jy2);
574 dz22 = _mm_sub_ps(iz2,jz2);
575 dx23 = _mm_sub_ps(ix2,jx3);
576 dy23 = _mm_sub_ps(iy2,jy3);
577 dz23 = _mm_sub_ps(iz2,jz3);
578 dx31 = _mm_sub_ps(ix3,jx1);
579 dy31 = _mm_sub_ps(iy3,jy1);
580 dz31 = _mm_sub_ps(iz3,jz1);
581 dx32 = _mm_sub_ps(ix3,jx2);
582 dy32 = _mm_sub_ps(iy3,jy2);
583 dz32 = _mm_sub_ps(iz3,jz2);
584 dx33 = _mm_sub_ps(ix3,jx3);
585 dy33 = _mm_sub_ps(iy3,jy3);
586 dz33 = _mm_sub_ps(iz3,jz3);
588 /* Calculate squared distance and things based on it */
589 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
590 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
591 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
592 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
593 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
594 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
595 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
596 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
597 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
599 rinv11 = gmx_mm_invsqrt_ps(rsq11);
600 rinv12 = gmx_mm_invsqrt_ps(rsq12);
601 rinv13 = gmx_mm_invsqrt_ps(rsq13);
602 rinv21 = gmx_mm_invsqrt_ps(rsq21);
603 rinv22 = gmx_mm_invsqrt_ps(rsq22);
604 rinv23 = gmx_mm_invsqrt_ps(rsq23);
605 rinv31 = gmx_mm_invsqrt_ps(rsq31);
606 rinv32 = gmx_mm_invsqrt_ps(rsq32);
607 rinv33 = gmx_mm_invsqrt_ps(rsq33);
609 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
610 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
611 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
612 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
613 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
614 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
615 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
616 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
617 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
619 fjx1 = _mm_setzero_ps();
620 fjy1 = _mm_setzero_ps();
621 fjz1 = _mm_setzero_ps();
622 fjx2 = _mm_setzero_ps();
623 fjy2 = _mm_setzero_ps();
624 fjz2 = _mm_setzero_ps();
625 fjx3 = _mm_setzero_ps();
626 fjy3 = _mm_setzero_ps();
627 fjz3 = _mm_setzero_ps();
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 /* COULOMB ELECTROSTATICS */
634 velec = _mm_mul_ps(qq11,rinv11);
635 felec = _mm_mul_ps(velec,rinvsq11);
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm_andnot_ps(dummy_mask,velec);
639 velecsum = _mm_add_ps(velecsum,velec);
643 fscal = _mm_andnot_ps(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm_mul_ps(fscal,dx11);
647 ty = _mm_mul_ps(fscal,dy11);
648 tz = _mm_mul_ps(fscal,dz11);
650 /* Update vectorial force */
651 fix1 = _mm_add_ps(fix1,tx);
652 fiy1 = _mm_add_ps(fiy1,ty);
653 fiz1 = _mm_add_ps(fiz1,tz);
655 fjx1 = _mm_add_ps(fjx1,tx);
656 fjy1 = _mm_add_ps(fjy1,ty);
657 fjz1 = _mm_add_ps(fjz1,tz);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 /* COULOMB ELECTROSTATICS */
664 velec = _mm_mul_ps(qq12,rinv12);
665 felec = _mm_mul_ps(velec,rinvsq12);
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velec = _mm_andnot_ps(dummy_mask,velec);
669 velecsum = _mm_add_ps(velecsum,velec);
673 fscal = _mm_andnot_ps(dummy_mask,fscal);
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_ps(fscal,dx12);
677 ty = _mm_mul_ps(fscal,dy12);
678 tz = _mm_mul_ps(fscal,dz12);
680 /* Update vectorial force */
681 fix1 = _mm_add_ps(fix1,tx);
682 fiy1 = _mm_add_ps(fiy1,ty);
683 fiz1 = _mm_add_ps(fiz1,tz);
685 fjx2 = _mm_add_ps(fjx2,tx);
686 fjy2 = _mm_add_ps(fjy2,ty);
687 fjz2 = _mm_add_ps(fjz2,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 /* COULOMB ELECTROSTATICS */
694 velec = _mm_mul_ps(qq13,rinv13);
695 felec = _mm_mul_ps(velec,rinvsq13);
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_andnot_ps(dummy_mask,velec);
699 velecsum = _mm_add_ps(velecsum,velec);
703 fscal = _mm_andnot_ps(dummy_mask,fscal);
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_ps(fscal,dx13);
707 ty = _mm_mul_ps(fscal,dy13);
708 tz = _mm_mul_ps(fscal,dz13);
710 /* Update vectorial force */
711 fix1 = _mm_add_ps(fix1,tx);
712 fiy1 = _mm_add_ps(fiy1,ty);
713 fiz1 = _mm_add_ps(fiz1,tz);
715 fjx3 = _mm_add_ps(fjx3,tx);
716 fjy3 = _mm_add_ps(fjy3,ty);
717 fjz3 = _mm_add_ps(fjz3,tz);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 /* COULOMB ELECTROSTATICS */
724 velec = _mm_mul_ps(qq21,rinv21);
725 felec = _mm_mul_ps(velec,rinvsq21);
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_andnot_ps(dummy_mask,velec);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_andnot_ps(dummy_mask,fscal);
735 /* Calculate temporary vectorial force */
736 tx = _mm_mul_ps(fscal,dx21);
737 ty = _mm_mul_ps(fscal,dy21);
738 tz = _mm_mul_ps(fscal,dz21);
740 /* Update vectorial force */
741 fix2 = _mm_add_ps(fix2,tx);
742 fiy2 = _mm_add_ps(fiy2,ty);
743 fiz2 = _mm_add_ps(fiz2,tz);
745 fjx1 = _mm_add_ps(fjx1,tx);
746 fjy1 = _mm_add_ps(fjy1,ty);
747 fjz1 = _mm_add_ps(fjz1,tz);
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 /* COULOMB ELECTROSTATICS */
754 velec = _mm_mul_ps(qq22,rinv22);
755 felec = _mm_mul_ps(velec,rinvsq22);
757 /* Update potential sum for this i atom from the interaction with this j atom. */
758 velec = _mm_andnot_ps(dummy_mask,velec);
759 velecsum = _mm_add_ps(velecsum,velec);
763 fscal = _mm_andnot_ps(dummy_mask,fscal);
765 /* Calculate temporary vectorial force */
766 tx = _mm_mul_ps(fscal,dx22);
767 ty = _mm_mul_ps(fscal,dy22);
768 tz = _mm_mul_ps(fscal,dz22);
770 /* Update vectorial force */
771 fix2 = _mm_add_ps(fix2,tx);
772 fiy2 = _mm_add_ps(fiy2,ty);
773 fiz2 = _mm_add_ps(fiz2,tz);
775 fjx2 = _mm_add_ps(fjx2,tx);
776 fjy2 = _mm_add_ps(fjy2,ty);
777 fjz2 = _mm_add_ps(fjz2,tz);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 /* COULOMB ELECTROSTATICS */
784 velec = _mm_mul_ps(qq23,rinv23);
785 felec = _mm_mul_ps(velec,rinvsq23);
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _mm_andnot_ps(dummy_mask,velec);
789 velecsum = _mm_add_ps(velecsum,velec);
793 fscal = _mm_andnot_ps(dummy_mask,fscal);
795 /* Calculate temporary vectorial force */
796 tx = _mm_mul_ps(fscal,dx23);
797 ty = _mm_mul_ps(fscal,dy23);
798 tz = _mm_mul_ps(fscal,dz23);
800 /* Update vectorial force */
801 fix2 = _mm_add_ps(fix2,tx);
802 fiy2 = _mm_add_ps(fiy2,ty);
803 fiz2 = _mm_add_ps(fiz2,tz);
805 fjx3 = _mm_add_ps(fjx3,tx);
806 fjy3 = _mm_add_ps(fjy3,ty);
807 fjz3 = _mm_add_ps(fjz3,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 /* COULOMB ELECTROSTATICS */
814 velec = _mm_mul_ps(qq31,rinv31);
815 felec = _mm_mul_ps(velec,rinvsq31);
817 /* Update potential sum for this i atom from the interaction with this j atom. */
818 velec = _mm_andnot_ps(dummy_mask,velec);
819 velecsum = _mm_add_ps(velecsum,velec);
823 fscal = _mm_andnot_ps(dummy_mask,fscal);
825 /* Calculate temporary vectorial force */
826 tx = _mm_mul_ps(fscal,dx31);
827 ty = _mm_mul_ps(fscal,dy31);
828 tz = _mm_mul_ps(fscal,dz31);
830 /* Update vectorial force */
831 fix3 = _mm_add_ps(fix3,tx);
832 fiy3 = _mm_add_ps(fiy3,ty);
833 fiz3 = _mm_add_ps(fiz3,tz);
835 fjx1 = _mm_add_ps(fjx1,tx);
836 fjy1 = _mm_add_ps(fjy1,ty);
837 fjz1 = _mm_add_ps(fjz1,tz);
839 /**************************
840 * CALCULATE INTERACTIONS *
841 **************************/
843 /* COULOMB ELECTROSTATICS */
844 velec = _mm_mul_ps(qq32,rinv32);
845 felec = _mm_mul_ps(velec,rinvsq32);
847 /* Update potential sum for this i atom from the interaction with this j atom. */
848 velec = _mm_andnot_ps(dummy_mask,velec);
849 velecsum = _mm_add_ps(velecsum,velec);
853 fscal = _mm_andnot_ps(dummy_mask,fscal);
855 /* Calculate temporary vectorial force */
856 tx = _mm_mul_ps(fscal,dx32);
857 ty = _mm_mul_ps(fscal,dy32);
858 tz = _mm_mul_ps(fscal,dz32);
860 /* Update vectorial force */
861 fix3 = _mm_add_ps(fix3,tx);
862 fiy3 = _mm_add_ps(fiy3,ty);
863 fiz3 = _mm_add_ps(fiz3,tz);
865 fjx2 = _mm_add_ps(fjx2,tx);
866 fjy2 = _mm_add_ps(fjy2,ty);
867 fjz2 = _mm_add_ps(fjz2,tz);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 /* COULOMB ELECTROSTATICS */
874 velec = _mm_mul_ps(qq33,rinv33);
875 felec = _mm_mul_ps(velec,rinvsq33);
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm_andnot_ps(dummy_mask,velec);
879 velecsum = _mm_add_ps(velecsum,velec);
883 fscal = _mm_andnot_ps(dummy_mask,fscal);
885 /* Calculate temporary vectorial force */
886 tx = _mm_mul_ps(fscal,dx33);
887 ty = _mm_mul_ps(fscal,dy33);
888 tz = _mm_mul_ps(fscal,dz33);
890 /* Update vectorial force */
891 fix3 = _mm_add_ps(fix3,tx);
892 fiy3 = _mm_add_ps(fiy3,ty);
893 fiz3 = _mm_add_ps(fiz3,tz);
895 fjx3 = _mm_add_ps(fjx3,tx);
896 fjy3 = _mm_add_ps(fjy3,ty);
897 fjz3 = _mm_add_ps(fjz3,tz);
899 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
900 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
901 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
902 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
904 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
905 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
907 /* Inner loop uses 252 flops */
910 /* End of innermost loop */
912 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
913 f+i_coord_offset+DIM,fshift+i_shift_offset);
916 /* Update potential energies */
917 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
919 /* Increment number of inner iterations */
920 inneriter += j_index_end - j_index_start;
922 /* Outer loop uses 19 flops */
925 /* Increment number of outer iterations */
928 /* Update outer/inner flops */
930 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
933 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse2_single
934 * Electrostatics interaction: Coulomb
935 * VdW interaction: None
936 * Geometry: Water4-Water4
937 * Calculate force/pot: Force
940 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse2_single
941 (t_nblist * gmx_restrict nlist,
942 rvec * gmx_restrict xx,
943 rvec * gmx_restrict ff,
944 t_forcerec * gmx_restrict fr,
945 t_mdatoms * gmx_restrict mdatoms,
946 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
947 t_nrnb * gmx_restrict nrnb)
949 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
950 * just 0 for non-waters.
951 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
952 * jnr indices corresponding to data put in the four positions in the SIMD register.
954 int i_shift_offset,i_coord_offset,outeriter,inneriter;
955 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
956 int jnrA,jnrB,jnrC,jnrD;
957 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
958 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
959 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
961 real *shiftvec,*fshift,*x,*f;
962 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
964 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
966 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
968 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
970 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
971 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
972 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
973 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
974 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
975 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
976 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
977 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
978 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
979 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
980 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
981 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
982 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
983 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
984 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
985 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
986 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
988 __m128 dummy_mask,cutoff_mask;
989 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
990 __m128 one = _mm_set1_ps(1.0);
991 __m128 two = _mm_set1_ps(2.0);
997 jindex = nlist->jindex;
999 shiftidx = nlist->shift;
1001 shiftvec = fr->shift_vec[0];
1002 fshift = fr->fshift[0];
1003 facel = _mm_set1_ps(fr->epsfac);
1004 charge = mdatoms->chargeA;
1006 /* Setup water-specific parameters */
1007 inr = nlist->iinr[0];
1008 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1009 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1010 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1012 jq1 = _mm_set1_ps(charge[inr+1]);
1013 jq2 = _mm_set1_ps(charge[inr+2]);
1014 jq3 = _mm_set1_ps(charge[inr+3]);
1015 qq11 = _mm_mul_ps(iq1,jq1);
1016 qq12 = _mm_mul_ps(iq1,jq2);
1017 qq13 = _mm_mul_ps(iq1,jq3);
1018 qq21 = _mm_mul_ps(iq2,jq1);
1019 qq22 = _mm_mul_ps(iq2,jq2);
1020 qq23 = _mm_mul_ps(iq2,jq3);
1021 qq31 = _mm_mul_ps(iq3,jq1);
1022 qq32 = _mm_mul_ps(iq3,jq2);
1023 qq33 = _mm_mul_ps(iq3,jq3);
1025 /* Avoid stupid compiler warnings */
1026 jnrA = jnrB = jnrC = jnrD = 0;
1027 j_coord_offsetA = 0;
1028 j_coord_offsetB = 0;
1029 j_coord_offsetC = 0;
1030 j_coord_offsetD = 0;
1035 for(iidx=0;iidx<4*DIM;iidx++)
1037 scratch[iidx] = 0.0;
1040 /* Start outer loop over neighborlists */
1041 for(iidx=0; iidx<nri; iidx++)
1043 /* Load shift vector for this list */
1044 i_shift_offset = DIM*shiftidx[iidx];
1046 /* Load limits for loop over neighbors */
1047 j_index_start = jindex[iidx];
1048 j_index_end = jindex[iidx+1];
1050 /* Get outer coordinate index */
1052 i_coord_offset = DIM*inr;
1054 /* Load i particle coords and add shift vector */
1055 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1056 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1058 fix1 = _mm_setzero_ps();
1059 fiy1 = _mm_setzero_ps();
1060 fiz1 = _mm_setzero_ps();
1061 fix2 = _mm_setzero_ps();
1062 fiy2 = _mm_setzero_ps();
1063 fiz2 = _mm_setzero_ps();
1064 fix3 = _mm_setzero_ps();
1065 fiy3 = _mm_setzero_ps();
1066 fiz3 = _mm_setzero_ps();
1068 /* Start inner kernel loop */
1069 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1072 /* Get j neighbor index, and coordinate index */
1074 jnrB = jjnr[jidx+1];
1075 jnrC = jjnr[jidx+2];
1076 jnrD = jjnr[jidx+3];
1077 j_coord_offsetA = DIM*jnrA;
1078 j_coord_offsetB = DIM*jnrB;
1079 j_coord_offsetC = DIM*jnrC;
1080 j_coord_offsetD = DIM*jnrD;
1082 /* load j atom coordinates */
1083 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1084 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1085 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1087 /* Calculate displacement vector */
1088 dx11 = _mm_sub_ps(ix1,jx1);
1089 dy11 = _mm_sub_ps(iy1,jy1);
1090 dz11 = _mm_sub_ps(iz1,jz1);
1091 dx12 = _mm_sub_ps(ix1,jx2);
1092 dy12 = _mm_sub_ps(iy1,jy2);
1093 dz12 = _mm_sub_ps(iz1,jz2);
1094 dx13 = _mm_sub_ps(ix1,jx3);
1095 dy13 = _mm_sub_ps(iy1,jy3);
1096 dz13 = _mm_sub_ps(iz1,jz3);
1097 dx21 = _mm_sub_ps(ix2,jx1);
1098 dy21 = _mm_sub_ps(iy2,jy1);
1099 dz21 = _mm_sub_ps(iz2,jz1);
1100 dx22 = _mm_sub_ps(ix2,jx2);
1101 dy22 = _mm_sub_ps(iy2,jy2);
1102 dz22 = _mm_sub_ps(iz2,jz2);
1103 dx23 = _mm_sub_ps(ix2,jx3);
1104 dy23 = _mm_sub_ps(iy2,jy3);
1105 dz23 = _mm_sub_ps(iz2,jz3);
1106 dx31 = _mm_sub_ps(ix3,jx1);
1107 dy31 = _mm_sub_ps(iy3,jy1);
1108 dz31 = _mm_sub_ps(iz3,jz1);
1109 dx32 = _mm_sub_ps(ix3,jx2);
1110 dy32 = _mm_sub_ps(iy3,jy2);
1111 dz32 = _mm_sub_ps(iz3,jz2);
1112 dx33 = _mm_sub_ps(ix3,jx3);
1113 dy33 = _mm_sub_ps(iy3,jy3);
1114 dz33 = _mm_sub_ps(iz3,jz3);
1116 /* Calculate squared distance and things based on it */
1117 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1118 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1119 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1120 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1121 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1122 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1123 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1124 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1125 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1127 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1128 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1129 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1130 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1131 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1132 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1133 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1134 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1135 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1137 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1138 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1139 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1140 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1141 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1142 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1143 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1144 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1145 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1147 fjx1 = _mm_setzero_ps();
1148 fjy1 = _mm_setzero_ps();
1149 fjz1 = _mm_setzero_ps();
1150 fjx2 = _mm_setzero_ps();
1151 fjy2 = _mm_setzero_ps();
1152 fjz2 = _mm_setzero_ps();
1153 fjx3 = _mm_setzero_ps();
1154 fjy3 = _mm_setzero_ps();
1155 fjz3 = _mm_setzero_ps();
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 /* COULOMB ELECTROSTATICS */
1162 velec = _mm_mul_ps(qq11,rinv11);
1163 felec = _mm_mul_ps(velec,rinvsq11);
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_ps(fscal,dx11);
1169 ty = _mm_mul_ps(fscal,dy11);
1170 tz = _mm_mul_ps(fscal,dz11);
1172 /* Update vectorial force */
1173 fix1 = _mm_add_ps(fix1,tx);
1174 fiy1 = _mm_add_ps(fiy1,ty);
1175 fiz1 = _mm_add_ps(fiz1,tz);
1177 fjx1 = _mm_add_ps(fjx1,tx);
1178 fjy1 = _mm_add_ps(fjy1,ty);
1179 fjz1 = _mm_add_ps(fjz1,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* COULOMB ELECTROSTATICS */
1186 velec = _mm_mul_ps(qq12,rinv12);
1187 felec = _mm_mul_ps(velec,rinvsq12);
1191 /* Calculate temporary vectorial force */
1192 tx = _mm_mul_ps(fscal,dx12);
1193 ty = _mm_mul_ps(fscal,dy12);
1194 tz = _mm_mul_ps(fscal,dz12);
1196 /* Update vectorial force */
1197 fix1 = _mm_add_ps(fix1,tx);
1198 fiy1 = _mm_add_ps(fiy1,ty);
1199 fiz1 = _mm_add_ps(fiz1,tz);
1201 fjx2 = _mm_add_ps(fjx2,tx);
1202 fjy2 = _mm_add_ps(fjy2,ty);
1203 fjz2 = _mm_add_ps(fjz2,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 /* COULOMB ELECTROSTATICS */
1210 velec = _mm_mul_ps(qq13,rinv13);
1211 felec = _mm_mul_ps(velec,rinvsq13);
1215 /* Calculate temporary vectorial force */
1216 tx = _mm_mul_ps(fscal,dx13);
1217 ty = _mm_mul_ps(fscal,dy13);
1218 tz = _mm_mul_ps(fscal,dz13);
1220 /* Update vectorial force */
1221 fix1 = _mm_add_ps(fix1,tx);
1222 fiy1 = _mm_add_ps(fiy1,ty);
1223 fiz1 = _mm_add_ps(fiz1,tz);
1225 fjx3 = _mm_add_ps(fjx3,tx);
1226 fjy3 = _mm_add_ps(fjy3,ty);
1227 fjz3 = _mm_add_ps(fjz3,tz);
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 /* COULOMB ELECTROSTATICS */
1234 velec = _mm_mul_ps(qq21,rinv21);
1235 felec = _mm_mul_ps(velec,rinvsq21);
1239 /* Calculate temporary vectorial force */
1240 tx = _mm_mul_ps(fscal,dx21);
1241 ty = _mm_mul_ps(fscal,dy21);
1242 tz = _mm_mul_ps(fscal,dz21);
1244 /* Update vectorial force */
1245 fix2 = _mm_add_ps(fix2,tx);
1246 fiy2 = _mm_add_ps(fiy2,ty);
1247 fiz2 = _mm_add_ps(fiz2,tz);
1249 fjx1 = _mm_add_ps(fjx1,tx);
1250 fjy1 = _mm_add_ps(fjy1,ty);
1251 fjz1 = _mm_add_ps(fjz1,tz);
1253 /**************************
1254 * CALCULATE INTERACTIONS *
1255 **************************/
1257 /* COULOMB ELECTROSTATICS */
1258 velec = _mm_mul_ps(qq22,rinv22);
1259 felec = _mm_mul_ps(velec,rinvsq22);
1263 /* Calculate temporary vectorial force */
1264 tx = _mm_mul_ps(fscal,dx22);
1265 ty = _mm_mul_ps(fscal,dy22);
1266 tz = _mm_mul_ps(fscal,dz22);
1268 /* Update vectorial force */
1269 fix2 = _mm_add_ps(fix2,tx);
1270 fiy2 = _mm_add_ps(fiy2,ty);
1271 fiz2 = _mm_add_ps(fiz2,tz);
1273 fjx2 = _mm_add_ps(fjx2,tx);
1274 fjy2 = _mm_add_ps(fjy2,ty);
1275 fjz2 = _mm_add_ps(fjz2,tz);
1277 /**************************
1278 * CALCULATE INTERACTIONS *
1279 **************************/
1281 /* COULOMB ELECTROSTATICS */
1282 velec = _mm_mul_ps(qq23,rinv23);
1283 felec = _mm_mul_ps(velec,rinvsq23);
1287 /* Calculate temporary vectorial force */
1288 tx = _mm_mul_ps(fscal,dx23);
1289 ty = _mm_mul_ps(fscal,dy23);
1290 tz = _mm_mul_ps(fscal,dz23);
1292 /* Update vectorial force */
1293 fix2 = _mm_add_ps(fix2,tx);
1294 fiy2 = _mm_add_ps(fiy2,ty);
1295 fiz2 = _mm_add_ps(fiz2,tz);
1297 fjx3 = _mm_add_ps(fjx3,tx);
1298 fjy3 = _mm_add_ps(fjy3,ty);
1299 fjz3 = _mm_add_ps(fjz3,tz);
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1305 /* COULOMB ELECTROSTATICS */
1306 velec = _mm_mul_ps(qq31,rinv31);
1307 felec = _mm_mul_ps(velec,rinvsq31);
1311 /* Calculate temporary vectorial force */
1312 tx = _mm_mul_ps(fscal,dx31);
1313 ty = _mm_mul_ps(fscal,dy31);
1314 tz = _mm_mul_ps(fscal,dz31);
1316 /* Update vectorial force */
1317 fix3 = _mm_add_ps(fix3,tx);
1318 fiy3 = _mm_add_ps(fiy3,ty);
1319 fiz3 = _mm_add_ps(fiz3,tz);
1321 fjx1 = _mm_add_ps(fjx1,tx);
1322 fjy1 = _mm_add_ps(fjy1,ty);
1323 fjz1 = _mm_add_ps(fjz1,tz);
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 /* COULOMB ELECTROSTATICS */
1330 velec = _mm_mul_ps(qq32,rinv32);
1331 felec = _mm_mul_ps(velec,rinvsq32);
1335 /* Calculate temporary vectorial force */
1336 tx = _mm_mul_ps(fscal,dx32);
1337 ty = _mm_mul_ps(fscal,dy32);
1338 tz = _mm_mul_ps(fscal,dz32);
1340 /* Update vectorial force */
1341 fix3 = _mm_add_ps(fix3,tx);
1342 fiy3 = _mm_add_ps(fiy3,ty);
1343 fiz3 = _mm_add_ps(fiz3,tz);
1345 fjx2 = _mm_add_ps(fjx2,tx);
1346 fjy2 = _mm_add_ps(fjy2,ty);
1347 fjz2 = _mm_add_ps(fjz2,tz);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 /* COULOMB ELECTROSTATICS */
1354 velec = _mm_mul_ps(qq33,rinv33);
1355 felec = _mm_mul_ps(velec,rinvsq33);
1359 /* Calculate temporary vectorial force */
1360 tx = _mm_mul_ps(fscal,dx33);
1361 ty = _mm_mul_ps(fscal,dy33);
1362 tz = _mm_mul_ps(fscal,dz33);
1364 /* Update vectorial force */
1365 fix3 = _mm_add_ps(fix3,tx);
1366 fiy3 = _mm_add_ps(fiy3,ty);
1367 fiz3 = _mm_add_ps(fiz3,tz);
1369 fjx3 = _mm_add_ps(fjx3,tx);
1370 fjy3 = _mm_add_ps(fjy3,ty);
1371 fjz3 = _mm_add_ps(fjz3,tz);
1373 fjptrA = f+j_coord_offsetA;
1374 fjptrB = f+j_coord_offsetB;
1375 fjptrC = f+j_coord_offsetC;
1376 fjptrD = f+j_coord_offsetD;
1378 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1379 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1381 /* Inner loop uses 243 flops */
1384 if(jidx<j_index_end)
1387 /* Get j neighbor index, and coordinate index */
1388 jnrlistA = jjnr[jidx];
1389 jnrlistB = jjnr[jidx+1];
1390 jnrlistC = jjnr[jidx+2];
1391 jnrlistD = jjnr[jidx+3];
1392 /* Sign of each element will be negative for non-real atoms.
1393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1394 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1396 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1397 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1398 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1399 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1400 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1401 j_coord_offsetA = DIM*jnrA;
1402 j_coord_offsetB = DIM*jnrB;
1403 j_coord_offsetC = DIM*jnrC;
1404 j_coord_offsetD = DIM*jnrD;
1406 /* load j atom coordinates */
1407 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1408 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1409 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1411 /* Calculate displacement vector */
1412 dx11 = _mm_sub_ps(ix1,jx1);
1413 dy11 = _mm_sub_ps(iy1,jy1);
1414 dz11 = _mm_sub_ps(iz1,jz1);
1415 dx12 = _mm_sub_ps(ix1,jx2);
1416 dy12 = _mm_sub_ps(iy1,jy2);
1417 dz12 = _mm_sub_ps(iz1,jz2);
1418 dx13 = _mm_sub_ps(ix1,jx3);
1419 dy13 = _mm_sub_ps(iy1,jy3);
1420 dz13 = _mm_sub_ps(iz1,jz3);
1421 dx21 = _mm_sub_ps(ix2,jx1);
1422 dy21 = _mm_sub_ps(iy2,jy1);
1423 dz21 = _mm_sub_ps(iz2,jz1);
1424 dx22 = _mm_sub_ps(ix2,jx2);
1425 dy22 = _mm_sub_ps(iy2,jy2);
1426 dz22 = _mm_sub_ps(iz2,jz2);
1427 dx23 = _mm_sub_ps(ix2,jx3);
1428 dy23 = _mm_sub_ps(iy2,jy3);
1429 dz23 = _mm_sub_ps(iz2,jz3);
1430 dx31 = _mm_sub_ps(ix3,jx1);
1431 dy31 = _mm_sub_ps(iy3,jy1);
1432 dz31 = _mm_sub_ps(iz3,jz1);
1433 dx32 = _mm_sub_ps(ix3,jx2);
1434 dy32 = _mm_sub_ps(iy3,jy2);
1435 dz32 = _mm_sub_ps(iz3,jz2);
1436 dx33 = _mm_sub_ps(ix3,jx3);
1437 dy33 = _mm_sub_ps(iy3,jy3);
1438 dz33 = _mm_sub_ps(iz3,jz3);
1440 /* Calculate squared distance and things based on it */
1441 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1442 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1443 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1444 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1445 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1446 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1447 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1448 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1449 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1451 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1452 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1453 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1454 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1455 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1456 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1457 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1458 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1459 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1461 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1462 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1463 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1464 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1465 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1466 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1467 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1468 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1469 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1471 fjx1 = _mm_setzero_ps();
1472 fjy1 = _mm_setzero_ps();
1473 fjz1 = _mm_setzero_ps();
1474 fjx2 = _mm_setzero_ps();
1475 fjy2 = _mm_setzero_ps();
1476 fjz2 = _mm_setzero_ps();
1477 fjx3 = _mm_setzero_ps();
1478 fjy3 = _mm_setzero_ps();
1479 fjz3 = _mm_setzero_ps();
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 /* COULOMB ELECTROSTATICS */
1486 velec = _mm_mul_ps(qq11,rinv11);
1487 felec = _mm_mul_ps(velec,rinvsq11);
1491 fscal = _mm_andnot_ps(dummy_mask,fscal);
1493 /* Calculate temporary vectorial force */
1494 tx = _mm_mul_ps(fscal,dx11);
1495 ty = _mm_mul_ps(fscal,dy11);
1496 tz = _mm_mul_ps(fscal,dz11);
1498 /* Update vectorial force */
1499 fix1 = _mm_add_ps(fix1,tx);
1500 fiy1 = _mm_add_ps(fiy1,ty);
1501 fiz1 = _mm_add_ps(fiz1,tz);
1503 fjx1 = _mm_add_ps(fjx1,tx);
1504 fjy1 = _mm_add_ps(fjy1,ty);
1505 fjz1 = _mm_add_ps(fjz1,tz);
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1511 /* COULOMB ELECTROSTATICS */
1512 velec = _mm_mul_ps(qq12,rinv12);
1513 felec = _mm_mul_ps(velec,rinvsq12);
1517 fscal = _mm_andnot_ps(dummy_mask,fscal);
1519 /* Calculate temporary vectorial force */
1520 tx = _mm_mul_ps(fscal,dx12);
1521 ty = _mm_mul_ps(fscal,dy12);
1522 tz = _mm_mul_ps(fscal,dz12);
1524 /* Update vectorial force */
1525 fix1 = _mm_add_ps(fix1,tx);
1526 fiy1 = _mm_add_ps(fiy1,ty);
1527 fiz1 = _mm_add_ps(fiz1,tz);
1529 fjx2 = _mm_add_ps(fjx2,tx);
1530 fjy2 = _mm_add_ps(fjy2,ty);
1531 fjz2 = _mm_add_ps(fjz2,tz);
1533 /**************************
1534 * CALCULATE INTERACTIONS *
1535 **************************/
1537 /* COULOMB ELECTROSTATICS */
1538 velec = _mm_mul_ps(qq13,rinv13);
1539 felec = _mm_mul_ps(velec,rinvsq13);
1543 fscal = _mm_andnot_ps(dummy_mask,fscal);
1545 /* Calculate temporary vectorial force */
1546 tx = _mm_mul_ps(fscal,dx13);
1547 ty = _mm_mul_ps(fscal,dy13);
1548 tz = _mm_mul_ps(fscal,dz13);
1550 /* Update vectorial force */
1551 fix1 = _mm_add_ps(fix1,tx);
1552 fiy1 = _mm_add_ps(fiy1,ty);
1553 fiz1 = _mm_add_ps(fiz1,tz);
1555 fjx3 = _mm_add_ps(fjx3,tx);
1556 fjy3 = _mm_add_ps(fjy3,ty);
1557 fjz3 = _mm_add_ps(fjz3,tz);
1559 /**************************
1560 * CALCULATE INTERACTIONS *
1561 **************************/
1563 /* COULOMB ELECTROSTATICS */
1564 velec = _mm_mul_ps(qq21,rinv21);
1565 felec = _mm_mul_ps(velec,rinvsq21);
1569 fscal = _mm_andnot_ps(dummy_mask,fscal);
1571 /* Calculate temporary vectorial force */
1572 tx = _mm_mul_ps(fscal,dx21);
1573 ty = _mm_mul_ps(fscal,dy21);
1574 tz = _mm_mul_ps(fscal,dz21);
1576 /* Update vectorial force */
1577 fix2 = _mm_add_ps(fix2,tx);
1578 fiy2 = _mm_add_ps(fiy2,ty);
1579 fiz2 = _mm_add_ps(fiz2,tz);
1581 fjx1 = _mm_add_ps(fjx1,tx);
1582 fjy1 = _mm_add_ps(fjy1,ty);
1583 fjz1 = _mm_add_ps(fjz1,tz);
1585 /**************************
1586 * CALCULATE INTERACTIONS *
1587 **************************/
1589 /* COULOMB ELECTROSTATICS */
1590 velec = _mm_mul_ps(qq22,rinv22);
1591 felec = _mm_mul_ps(velec,rinvsq22);
1595 fscal = _mm_andnot_ps(dummy_mask,fscal);
1597 /* Calculate temporary vectorial force */
1598 tx = _mm_mul_ps(fscal,dx22);
1599 ty = _mm_mul_ps(fscal,dy22);
1600 tz = _mm_mul_ps(fscal,dz22);
1602 /* Update vectorial force */
1603 fix2 = _mm_add_ps(fix2,tx);
1604 fiy2 = _mm_add_ps(fiy2,ty);
1605 fiz2 = _mm_add_ps(fiz2,tz);
1607 fjx2 = _mm_add_ps(fjx2,tx);
1608 fjy2 = _mm_add_ps(fjy2,ty);
1609 fjz2 = _mm_add_ps(fjz2,tz);
1611 /**************************
1612 * CALCULATE INTERACTIONS *
1613 **************************/
1615 /* COULOMB ELECTROSTATICS */
1616 velec = _mm_mul_ps(qq23,rinv23);
1617 felec = _mm_mul_ps(velec,rinvsq23);
1621 fscal = _mm_andnot_ps(dummy_mask,fscal);
1623 /* Calculate temporary vectorial force */
1624 tx = _mm_mul_ps(fscal,dx23);
1625 ty = _mm_mul_ps(fscal,dy23);
1626 tz = _mm_mul_ps(fscal,dz23);
1628 /* Update vectorial force */
1629 fix2 = _mm_add_ps(fix2,tx);
1630 fiy2 = _mm_add_ps(fiy2,ty);
1631 fiz2 = _mm_add_ps(fiz2,tz);
1633 fjx3 = _mm_add_ps(fjx3,tx);
1634 fjy3 = _mm_add_ps(fjy3,ty);
1635 fjz3 = _mm_add_ps(fjz3,tz);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 /* COULOMB ELECTROSTATICS */
1642 velec = _mm_mul_ps(qq31,rinv31);
1643 felec = _mm_mul_ps(velec,rinvsq31);
1647 fscal = _mm_andnot_ps(dummy_mask,fscal);
1649 /* Calculate temporary vectorial force */
1650 tx = _mm_mul_ps(fscal,dx31);
1651 ty = _mm_mul_ps(fscal,dy31);
1652 tz = _mm_mul_ps(fscal,dz31);
1654 /* Update vectorial force */
1655 fix3 = _mm_add_ps(fix3,tx);
1656 fiy3 = _mm_add_ps(fiy3,ty);
1657 fiz3 = _mm_add_ps(fiz3,tz);
1659 fjx1 = _mm_add_ps(fjx1,tx);
1660 fjy1 = _mm_add_ps(fjy1,ty);
1661 fjz1 = _mm_add_ps(fjz1,tz);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 /* COULOMB ELECTROSTATICS */
1668 velec = _mm_mul_ps(qq32,rinv32);
1669 felec = _mm_mul_ps(velec,rinvsq32);
1673 fscal = _mm_andnot_ps(dummy_mask,fscal);
1675 /* Calculate temporary vectorial force */
1676 tx = _mm_mul_ps(fscal,dx32);
1677 ty = _mm_mul_ps(fscal,dy32);
1678 tz = _mm_mul_ps(fscal,dz32);
1680 /* Update vectorial force */
1681 fix3 = _mm_add_ps(fix3,tx);
1682 fiy3 = _mm_add_ps(fiy3,ty);
1683 fiz3 = _mm_add_ps(fiz3,tz);
1685 fjx2 = _mm_add_ps(fjx2,tx);
1686 fjy2 = _mm_add_ps(fjy2,ty);
1687 fjz2 = _mm_add_ps(fjz2,tz);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 /* COULOMB ELECTROSTATICS */
1694 velec = _mm_mul_ps(qq33,rinv33);
1695 felec = _mm_mul_ps(velec,rinvsq33);
1699 fscal = _mm_andnot_ps(dummy_mask,fscal);
1701 /* Calculate temporary vectorial force */
1702 tx = _mm_mul_ps(fscal,dx33);
1703 ty = _mm_mul_ps(fscal,dy33);
1704 tz = _mm_mul_ps(fscal,dz33);
1706 /* Update vectorial force */
1707 fix3 = _mm_add_ps(fix3,tx);
1708 fiy3 = _mm_add_ps(fiy3,ty);
1709 fiz3 = _mm_add_ps(fiz3,tz);
1711 fjx3 = _mm_add_ps(fjx3,tx);
1712 fjy3 = _mm_add_ps(fjy3,ty);
1713 fjz3 = _mm_add_ps(fjz3,tz);
1715 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1716 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1717 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1718 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1720 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1721 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1723 /* Inner loop uses 243 flops */
1726 /* End of innermost loop */
1728 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1729 f+i_coord_offset+DIM,fshift+i_shift_offset);
1731 /* Increment number of inner iterations */
1732 inneriter += j_index_end - j_index_start;
1734 /* Outer loop uses 18 flops */
1737 /* Increment number of outer iterations */
1740 /* Update outer/inner flops */
1742 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);