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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_avx_128_fma_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_avx_128_fma_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 AVX_128, 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 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 /* Update vectorial force */
294 fix1 = _mm_macc_ps(dx11,fscal,fix1);
295 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
296 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
298 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
299 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
300 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 /* COULOMB ELECTROSTATICS */
307 velec = _mm_mul_ps(qq12,rinv12);
308 felec = _mm_mul_ps(velec,rinvsq12);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_ps(velecsum,velec);
315 /* Update vectorial force */
316 fix1 = _mm_macc_ps(dx12,fscal,fix1);
317 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
318 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
320 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
321 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
322 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 /* COULOMB ELECTROSTATICS */
329 velec = _mm_mul_ps(qq13,rinv13);
330 felec = _mm_mul_ps(velec,rinvsq13);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm_add_ps(velecsum,velec);
337 /* Update vectorial force */
338 fix1 = _mm_macc_ps(dx13,fscal,fix1);
339 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
340 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
342 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
343 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
344 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* COULOMB ELECTROSTATICS */
351 velec = _mm_mul_ps(qq21,rinv21);
352 felec = _mm_mul_ps(velec,rinvsq21);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm_add_ps(velecsum,velec);
359 /* Update vectorial force */
360 fix2 = _mm_macc_ps(dx21,fscal,fix2);
361 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
362 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
364 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
365 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
366 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* COULOMB ELECTROSTATICS */
373 velec = _mm_mul_ps(qq22,rinv22);
374 felec = _mm_mul_ps(velec,rinvsq22);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_ps(velecsum,velec);
381 /* Update vectorial force */
382 fix2 = _mm_macc_ps(dx22,fscal,fix2);
383 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
384 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
386 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
387 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
388 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 /* COULOMB ELECTROSTATICS */
395 velec = _mm_mul_ps(qq23,rinv23);
396 felec = _mm_mul_ps(velec,rinvsq23);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm_add_ps(velecsum,velec);
403 /* Update vectorial force */
404 fix2 = _mm_macc_ps(dx23,fscal,fix2);
405 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
406 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
408 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
409 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
410 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 /* COULOMB ELECTROSTATICS */
417 velec = _mm_mul_ps(qq31,rinv31);
418 felec = _mm_mul_ps(velec,rinvsq31);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm_add_ps(velecsum,velec);
425 /* Update vectorial force */
426 fix3 = _mm_macc_ps(dx31,fscal,fix3);
427 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
428 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
430 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
431 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
432 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 /* COULOMB ELECTROSTATICS */
439 velec = _mm_mul_ps(qq32,rinv32);
440 felec = _mm_mul_ps(velec,rinvsq32);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm_add_ps(velecsum,velec);
447 /* Update vectorial force */
448 fix3 = _mm_macc_ps(dx32,fscal,fix3);
449 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
450 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
452 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
453 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
454 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 /* COULOMB ELECTROSTATICS */
461 velec = _mm_mul_ps(qq33,rinv33);
462 felec = _mm_mul_ps(velec,rinvsq33);
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velecsum = _mm_add_ps(velecsum,velec);
469 /* Update vectorial force */
470 fix3 = _mm_macc_ps(dx33,fscal,fix3);
471 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
472 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
474 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
475 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
476 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
478 fjptrA = f+j_coord_offsetA;
479 fjptrB = f+j_coord_offsetB;
480 fjptrC = f+j_coord_offsetC;
481 fjptrD = f+j_coord_offsetD;
483 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
484 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
486 /* Inner loop uses 279 flops */
492 /* Get j neighbor index, and coordinate index */
493 jnrlistA = jjnr[jidx];
494 jnrlistB = jjnr[jidx+1];
495 jnrlistC = jjnr[jidx+2];
496 jnrlistD = jjnr[jidx+3];
497 /* Sign of each element will be negative for non-real atoms.
498 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
499 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
501 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
502 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
503 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
504 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
505 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
506 j_coord_offsetA = DIM*jnrA;
507 j_coord_offsetB = DIM*jnrB;
508 j_coord_offsetC = DIM*jnrC;
509 j_coord_offsetD = DIM*jnrD;
511 /* load j atom coordinates */
512 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
513 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
514 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
516 /* Calculate displacement vector */
517 dx11 = _mm_sub_ps(ix1,jx1);
518 dy11 = _mm_sub_ps(iy1,jy1);
519 dz11 = _mm_sub_ps(iz1,jz1);
520 dx12 = _mm_sub_ps(ix1,jx2);
521 dy12 = _mm_sub_ps(iy1,jy2);
522 dz12 = _mm_sub_ps(iz1,jz2);
523 dx13 = _mm_sub_ps(ix1,jx3);
524 dy13 = _mm_sub_ps(iy1,jy3);
525 dz13 = _mm_sub_ps(iz1,jz3);
526 dx21 = _mm_sub_ps(ix2,jx1);
527 dy21 = _mm_sub_ps(iy2,jy1);
528 dz21 = _mm_sub_ps(iz2,jz1);
529 dx22 = _mm_sub_ps(ix2,jx2);
530 dy22 = _mm_sub_ps(iy2,jy2);
531 dz22 = _mm_sub_ps(iz2,jz2);
532 dx23 = _mm_sub_ps(ix2,jx3);
533 dy23 = _mm_sub_ps(iy2,jy3);
534 dz23 = _mm_sub_ps(iz2,jz3);
535 dx31 = _mm_sub_ps(ix3,jx1);
536 dy31 = _mm_sub_ps(iy3,jy1);
537 dz31 = _mm_sub_ps(iz3,jz1);
538 dx32 = _mm_sub_ps(ix3,jx2);
539 dy32 = _mm_sub_ps(iy3,jy2);
540 dz32 = _mm_sub_ps(iz3,jz2);
541 dx33 = _mm_sub_ps(ix3,jx3);
542 dy33 = _mm_sub_ps(iy3,jy3);
543 dz33 = _mm_sub_ps(iz3,jz3);
545 /* Calculate squared distance and things based on it */
546 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
547 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
548 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
549 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
550 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
551 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
552 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
553 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
554 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
556 rinv11 = gmx_mm_invsqrt_ps(rsq11);
557 rinv12 = gmx_mm_invsqrt_ps(rsq12);
558 rinv13 = gmx_mm_invsqrt_ps(rsq13);
559 rinv21 = gmx_mm_invsqrt_ps(rsq21);
560 rinv22 = gmx_mm_invsqrt_ps(rsq22);
561 rinv23 = gmx_mm_invsqrt_ps(rsq23);
562 rinv31 = gmx_mm_invsqrt_ps(rsq31);
563 rinv32 = gmx_mm_invsqrt_ps(rsq32);
564 rinv33 = gmx_mm_invsqrt_ps(rsq33);
566 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
567 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
568 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
569 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
570 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
571 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
572 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
573 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
574 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
576 fjx1 = _mm_setzero_ps();
577 fjy1 = _mm_setzero_ps();
578 fjz1 = _mm_setzero_ps();
579 fjx2 = _mm_setzero_ps();
580 fjy2 = _mm_setzero_ps();
581 fjz2 = _mm_setzero_ps();
582 fjx3 = _mm_setzero_ps();
583 fjy3 = _mm_setzero_ps();
584 fjz3 = _mm_setzero_ps();
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 /* COULOMB ELECTROSTATICS */
591 velec = _mm_mul_ps(qq11,rinv11);
592 felec = _mm_mul_ps(velec,rinvsq11);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _mm_andnot_ps(dummy_mask,velec);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_andnot_ps(dummy_mask,fscal);
602 /* Update vectorial force */
603 fix1 = _mm_macc_ps(dx11,fscal,fix1);
604 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
605 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
607 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
608 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
609 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 /* COULOMB ELECTROSTATICS */
616 velec = _mm_mul_ps(qq12,rinv12);
617 felec = _mm_mul_ps(velec,rinvsq12);
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 velec = _mm_andnot_ps(dummy_mask,velec);
621 velecsum = _mm_add_ps(velecsum,velec);
625 fscal = _mm_andnot_ps(dummy_mask,fscal);
627 /* Update vectorial force */
628 fix1 = _mm_macc_ps(dx12,fscal,fix1);
629 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
630 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
632 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
633 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
634 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 /* COULOMB ELECTROSTATICS */
641 velec = _mm_mul_ps(qq13,rinv13);
642 felec = _mm_mul_ps(velec,rinvsq13);
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velec = _mm_andnot_ps(dummy_mask,velec);
646 velecsum = _mm_add_ps(velecsum,velec);
650 fscal = _mm_andnot_ps(dummy_mask,fscal);
652 /* Update vectorial force */
653 fix1 = _mm_macc_ps(dx13,fscal,fix1);
654 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
655 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
657 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
658 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
659 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 /* COULOMB ELECTROSTATICS */
666 velec = _mm_mul_ps(qq21,rinv21);
667 felec = _mm_mul_ps(velec,rinvsq21);
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 /* Update vectorial force */
678 fix2 = _mm_macc_ps(dx21,fscal,fix2);
679 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
680 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
682 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
683 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
684 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 /* COULOMB ELECTROSTATICS */
691 velec = _mm_mul_ps(qq22,rinv22);
692 felec = _mm_mul_ps(velec,rinvsq22);
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm_andnot_ps(dummy_mask,velec);
696 velecsum = _mm_add_ps(velecsum,velec);
700 fscal = _mm_andnot_ps(dummy_mask,fscal);
702 /* Update vectorial force */
703 fix2 = _mm_macc_ps(dx22,fscal,fix2);
704 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
705 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
707 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
708 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
709 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 /* COULOMB ELECTROSTATICS */
716 velec = _mm_mul_ps(qq23,rinv23);
717 felec = _mm_mul_ps(velec,rinvsq23);
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velec = _mm_andnot_ps(dummy_mask,velec);
721 velecsum = _mm_add_ps(velecsum,velec);
725 fscal = _mm_andnot_ps(dummy_mask,fscal);
727 /* Update vectorial force */
728 fix2 = _mm_macc_ps(dx23,fscal,fix2);
729 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
730 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
732 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
733 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
734 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
740 /* COULOMB ELECTROSTATICS */
741 velec = _mm_mul_ps(qq31,rinv31);
742 felec = _mm_mul_ps(velec,rinvsq31);
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velec = _mm_andnot_ps(dummy_mask,velec);
746 velecsum = _mm_add_ps(velecsum,velec);
750 fscal = _mm_andnot_ps(dummy_mask,fscal);
752 /* Update vectorial force */
753 fix3 = _mm_macc_ps(dx31,fscal,fix3);
754 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
755 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
757 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
758 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
759 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 /* COULOMB ELECTROSTATICS */
766 velec = _mm_mul_ps(qq32,rinv32);
767 felec = _mm_mul_ps(velec,rinvsq32);
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm_andnot_ps(dummy_mask,velec);
771 velecsum = _mm_add_ps(velecsum,velec);
775 fscal = _mm_andnot_ps(dummy_mask,fscal);
777 /* Update vectorial force */
778 fix3 = _mm_macc_ps(dx32,fscal,fix3);
779 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
780 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
782 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
783 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
784 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
786 /**************************
787 * CALCULATE INTERACTIONS *
788 **************************/
790 /* COULOMB ELECTROSTATICS */
791 velec = _mm_mul_ps(qq33,rinv33);
792 felec = _mm_mul_ps(velec,rinvsq33);
794 /* Update potential sum for this i atom from the interaction with this j atom. */
795 velec = _mm_andnot_ps(dummy_mask,velec);
796 velecsum = _mm_add_ps(velecsum,velec);
800 fscal = _mm_andnot_ps(dummy_mask,fscal);
802 /* Update vectorial force */
803 fix3 = _mm_macc_ps(dx33,fscal,fix3);
804 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
805 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
807 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
808 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
809 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
811 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
812 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
813 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
814 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
816 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
817 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
819 /* Inner loop uses 279 flops */
822 /* End of innermost loop */
824 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
825 f+i_coord_offset+DIM,fshift+i_shift_offset);
828 /* Update potential energies */
829 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
831 /* Increment number of inner iterations */
832 inneriter += j_index_end - j_index_start;
834 /* Outer loop uses 19 flops */
837 /* Increment number of outer iterations */
840 /* Update outer/inner flops */
842 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*279);
845 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_single
846 * Electrostatics interaction: Coulomb
847 * VdW interaction: None
848 * Geometry: Water4-Water4
849 * Calculate force/pot: Force
852 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_single
853 (t_nblist * gmx_restrict nlist,
854 rvec * gmx_restrict xx,
855 rvec * gmx_restrict ff,
856 t_forcerec * gmx_restrict fr,
857 t_mdatoms * gmx_restrict mdatoms,
858 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
859 t_nrnb * gmx_restrict nrnb)
861 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
862 * just 0 for non-waters.
863 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
864 * jnr indices corresponding to data put in the four positions in the SIMD register.
866 int i_shift_offset,i_coord_offset,outeriter,inneriter;
867 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
868 int jnrA,jnrB,jnrC,jnrD;
869 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
870 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
871 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
873 real *shiftvec,*fshift,*x,*f;
874 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
876 __m128 fscal,rcutoff,rcutoff2,jidxall;
878 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
880 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
882 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
883 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
884 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
885 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
886 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
887 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
888 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
889 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
890 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
891 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
892 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
893 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
894 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
895 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
896 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
897 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
898 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
900 __m128 dummy_mask,cutoff_mask;
901 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
902 __m128 one = _mm_set1_ps(1.0);
903 __m128 two = _mm_set1_ps(2.0);
909 jindex = nlist->jindex;
911 shiftidx = nlist->shift;
913 shiftvec = fr->shift_vec[0];
914 fshift = fr->fshift[0];
915 facel = _mm_set1_ps(fr->epsfac);
916 charge = mdatoms->chargeA;
918 /* Setup water-specific parameters */
919 inr = nlist->iinr[0];
920 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
921 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
922 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
924 jq1 = _mm_set1_ps(charge[inr+1]);
925 jq2 = _mm_set1_ps(charge[inr+2]);
926 jq3 = _mm_set1_ps(charge[inr+3]);
927 qq11 = _mm_mul_ps(iq1,jq1);
928 qq12 = _mm_mul_ps(iq1,jq2);
929 qq13 = _mm_mul_ps(iq1,jq3);
930 qq21 = _mm_mul_ps(iq2,jq1);
931 qq22 = _mm_mul_ps(iq2,jq2);
932 qq23 = _mm_mul_ps(iq2,jq3);
933 qq31 = _mm_mul_ps(iq3,jq1);
934 qq32 = _mm_mul_ps(iq3,jq2);
935 qq33 = _mm_mul_ps(iq3,jq3);
937 /* Avoid stupid compiler warnings */
938 jnrA = jnrB = jnrC = jnrD = 0;
947 for(iidx=0;iidx<4*DIM;iidx++)
952 /* Start outer loop over neighborlists */
953 for(iidx=0; iidx<nri; iidx++)
955 /* Load shift vector for this list */
956 i_shift_offset = DIM*shiftidx[iidx];
958 /* Load limits for loop over neighbors */
959 j_index_start = jindex[iidx];
960 j_index_end = jindex[iidx+1];
962 /* Get outer coordinate index */
964 i_coord_offset = DIM*inr;
966 /* Load i particle coords and add shift vector */
967 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
968 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
970 fix1 = _mm_setzero_ps();
971 fiy1 = _mm_setzero_ps();
972 fiz1 = _mm_setzero_ps();
973 fix2 = _mm_setzero_ps();
974 fiy2 = _mm_setzero_ps();
975 fiz2 = _mm_setzero_ps();
976 fix3 = _mm_setzero_ps();
977 fiy3 = _mm_setzero_ps();
978 fiz3 = _mm_setzero_ps();
980 /* Start inner kernel loop */
981 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
984 /* Get j neighbor index, and coordinate index */
989 j_coord_offsetA = DIM*jnrA;
990 j_coord_offsetB = DIM*jnrB;
991 j_coord_offsetC = DIM*jnrC;
992 j_coord_offsetD = DIM*jnrD;
994 /* load j atom coordinates */
995 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
996 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
997 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
999 /* Calculate displacement vector */
1000 dx11 = _mm_sub_ps(ix1,jx1);
1001 dy11 = _mm_sub_ps(iy1,jy1);
1002 dz11 = _mm_sub_ps(iz1,jz1);
1003 dx12 = _mm_sub_ps(ix1,jx2);
1004 dy12 = _mm_sub_ps(iy1,jy2);
1005 dz12 = _mm_sub_ps(iz1,jz2);
1006 dx13 = _mm_sub_ps(ix1,jx3);
1007 dy13 = _mm_sub_ps(iy1,jy3);
1008 dz13 = _mm_sub_ps(iz1,jz3);
1009 dx21 = _mm_sub_ps(ix2,jx1);
1010 dy21 = _mm_sub_ps(iy2,jy1);
1011 dz21 = _mm_sub_ps(iz2,jz1);
1012 dx22 = _mm_sub_ps(ix2,jx2);
1013 dy22 = _mm_sub_ps(iy2,jy2);
1014 dz22 = _mm_sub_ps(iz2,jz2);
1015 dx23 = _mm_sub_ps(ix2,jx3);
1016 dy23 = _mm_sub_ps(iy2,jy3);
1017 dz23 = _mm_sub_ps(iz2,jz3);
1018 dx31 = _mm_sub_ps(ix3,jx1);
1019 dy31 = _mm_sub_ps(iy3,jy1);
1020 dz31 = _mm_sub_ps(iz3,jz1);
1021 dx32 = _mm_sub_ps(ix3,jx2);
1022 dy32 = _mm_sub_ps(iy3,jy2);
1023 dz32 = _mm_sub_ps(iz3,jz2);
1024 dx33 = _mm_sub_ps(ix3,jx3);
1025 dy33 = _mm_sub_ps(iy3,jy3);
1026 dz33 = _mm_sub_ps(iz3,jz3);
1028 /* Calculate squared distance and things based on it */
1029 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1030 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1031 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1032 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1033 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1034 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1035 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1036 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1037 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1039 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1040 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1041 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1042 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1043 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1044 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1045 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1046 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1047 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1049 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1050 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1051 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1052 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1053 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1054 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1055 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1056 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1057 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1059 fjx1 = _mm_setzero_ps();
1060 fjy1 = _mm_setzero_ps();
1061 fjz1 = _mm_setzero_ps();
1062 fjx2 = _mm_setzero_ps();
1063 fjy2 = _mm_setzero_ps();
1064 fjz2 = _mm_setzero_ps();
1065 fjx3 = _mm_setzero_ps();
1066 fjy3 = _mm_setzero_ps();
1067 fjz3 = _mm_setzero_ps();
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 /* COULOMB ELECTROSTATICS */
1074 velec = _mm_mul_ps(qq11,rinv11);
1075 felec = _mm_mul_ps(velec,rinvsq11);
1079 /* Update vectorial force */
1080 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1081 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1082 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1084 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1085 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1086 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1088 /**************************
1089 * CALCULATE INTERACTIONS *
1090 **************************/
1092 /* COULOMB ELECTROSTATICS */
1093 velec = _mm_mul_ps(qq12,rinv12);
1094 felec = _mm_mul_ps(velec,rinvsq12);
1098 /* Update vectorial force */
1099 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1100 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1101 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1103 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1104 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1105 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 /* COULOMB ELECTROSTATICS */
1112 velec = _mm_mul_ps(qq13,rinv13);
1113 felec = _mm_mul_ps(velec,rinvsq13);
1117 /* Update vectorial force */
1118 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1119 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1120 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1122 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1123 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1124 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 /* COULOMB ELECTROSTATICS */
1131 velec = _mm_mul_ps(qq21,rinv21);
1132 felec = _mm_mul_ps(velec,rinvsq21);
1136 /* Update vectorial force */
1137 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1138 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1139 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1141 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1142 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1143 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 /* COULOMB ELECTROSTATICS */
1150 velec = _mm_mul_ps(qq22,rinv22);
1151 felec = _mm_mul_ps(velec,rinvsq22);
1155 /* Update vectorial force */
1156 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1157 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1158 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1160 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1161 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1162 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1164 /**************************
1165 * CALCULATE INTERACTIONS *
1166 **************************/
1168 /* COULOMB ELECTROSTATICS */
1169 velec = _mm_mul_ps(qq23,rinv23);
1170 felec = _mm_mul_ps(velec,rinvsq23);
1174 /* Update vectorial force */
1175 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1176 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1177 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1179 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1180 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1181 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* COULOMB ELECTROSTATICS */
1188 velec = _mm_mul_ps(qq31,rinv31);
1189 felec = _mm_mul_ps(velec,rinvsq31);
1193 /* Update vectorial force */
1194 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1195 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1196 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1198 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1199 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1200 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 /* COULOMB ELECTROSTATICS */
1207 velec = _mm_mul_ps(qq32,rinv32);
1208 felec = _mm_mul_ps(velec,rinvsq32);
1212 /* Update vectorial force */
1213 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1214 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1215 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1217 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1218 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1219 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 /* COULOMB ELECTROSTATICS */
1226 velec = _mm_mul_ps(qq33,rinv33);
1227 felec = _mm_mul_ps(velec,rinvsq33);
1231 /* Update vectorial force */
1232 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1233 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1234 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1236 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1237 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1238 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1240 fjptrA = f+j_coord_offsetA;
1241 fjptrB = f+j_coord_offsetB;
1242 fjptrC = f+j_coord_offsetC;
1243 fjptrD = f+j_coord_offsetD;
1245 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1246 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1248 /* Inner loop uses 270 flops */
1251 if(jidx<j_index_end)
1254 /* Get j neighbor index, and coordinate index */
1255 jnrlistA = jjnr[jidx];
1256 jnrlistB = jjnr[jidx+1];
1257 jnrlistC = jjnr[jidx+2];
1258 jnrlistD = jjnr[jidx+3];
1259 /* Sign of each element will be negative for non-real atoms.
1260 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1261 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1263 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1264 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1265 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1266 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1267 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1268 j_coord_offsetA = DIM*jnrA;
1269 j_coord_offsetB = DIM*jnrB;
1270 j_coord_offsetC = DIM*jnrC;
1271 j_coord_offsetD = DIM*jnrD;
1273 /* load j atom coordinates */
1274 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1275 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1276 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1278 /* Calculate displacement vector */
1279 dx11 = _mm_sub_ps(ix1,jx1);
1280 dy11 = _mm_sub_ps(iy1,jy1);
1281 dz11 = _mm_sub_ps(iz1,jz1);
1282 dx12 = _mm_sub_ps(ix1,jx2);
1283 dy12 = _mm_sub_ps(iy1,jy2);
1284 dz12 = _mm_sub_ps(iz1,jz2);
1285 dx13 = _mm_sub_ps(ix1,jx3);
1286 dy13 = _mm_sub_ps(iy1,jy3);
1287 dz13 = _mm_sub_ps(iz1,jz3);
1288 dx21 = _mm_sub_ps(ix2,jx1);
1289 dy21 = _mm_sub_ps(iy2,jy1);
1290 dz21 = _mm_sub_ps(iz2,jz1);
1291 dx22 = _mm_sub_ps(ix2,jx2);
1292 dy22 = _mm_sub_ps(iy2,jy2);
1293 dz22 = _mm_sub_ps(iz2,jz2);
1294 dx23 = _mm_sub_ps(ix2,jx3);
1295 dy23 = _mm_sub_ps(iy2,jy3);
1296 dz23 = _mm_sub_ps(iz2,jz3);
1297 dx31 = _mm_sub_ps(ix3,jx1);
1298 dy31 = _mm_sub_ps(iy3,jy1);
1299 dz31 = _mm_sub_ps(iz3,jz1);
1300 dx32 = _mm_sub_ps(ix3,jx2);
1301 dy32 = _mm_sub_ps(iy3,jy2);
1302 dz32 = _mm_sub_ps(iz3,jz2);
1303 dx33 = _mm_sub_ps(ix3,jx3);
1304 dy33 = _mm_sub_ps(iy3,jy3);
1305 dz33 = _mm_sub_ps(iz3,jz3);
1307 /* Calculate squared distance and things based on it */
1308 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1309 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1310 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1311 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1312 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1313 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1314 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1315 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1316 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1318 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1319 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1320 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1321 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1322 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1323 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1324 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1325 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1326 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1328 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1329 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1330 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1331 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1332 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1333 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1334 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1335 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1336 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1338 fjx1 = _mm_setzero_ps();
1339 fjy1 = _mm_setzero_ps();
1340 fjz1 = _mm_setzero_ps();
1341 fjx2 = _mm_setzero_ps();
1342 fjy2 = _mm_setzero_ps();
1343 fjz2 = _mm_setzero_ps();
1344 fjx3 = _mm_setzero_ps();
1345 fjy3 = _mm_setzero_ps();
1346 fjz3 = _mm_setzero_ps();
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* COULOMB ELECTROSTATICS */
1353 velec = _mm_mul_ps(qq11,rinv11);
1354 felec = _mm_mul_ps(velec,rinvsq11);
1358 fscal = _mm_andnot_ps(dummy_mask,fscal);
1360 /* Update vectorial force */
1361 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1362 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1363 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1365 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1366 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1367 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 /* COULOMB ELECTROSTATICS */
1374 velec = _mm_mul_ps(qq12,rinv12);
1375 felec = _mm_mul_ps(velec,rinvsq12);
1379 fscal = _mm_andnot_ps(dummy_mask,fscal);
1381 /* Update vectorial force */
1382 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1383 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1384 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1386 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1387 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1388 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 /* COULOMB ELECTROSTATICS */
1395 velec = _mm_mul_ps(qq13,rinv13);
1396 felec = _mm_mul_ps(velec,rinvsq13);
1400 fscal = _mm_andnot_ps(dummy_mask,fscal);
1402 /* Update vectorial force */
1403 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1404 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1405 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1407 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1408 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1409 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1411 /**************************
1412 * CALCULATE INTERACTIONS *
1413 **************************/
1415 /* COULOMB ELECTROSTATICS */
1416 velec = _mm_mul_ps(qq21,rinv21);
1417 felec = _mm_mul_ps(velec,rinvsq21);
1421 fscal = _mm_andnot_ps(dummy_mask,fscal);
1423 /* Update vectorial force */
1424 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1425 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1426 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1428 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1429 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1430 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1432 /**************************
1433 * CALCULATE INTERACTIONS *
1434 **************************/
1436 /* COULOMB ELECTROSTATICS */
1437 velec = _mm_mul_ps(qq22,rinv22);
1438 felec = _mm_mul_ps(velec,rinvsq22);
1442 fscal = _mm_andnot_ps(dummy_mask,fscal);
1444 /* Update vectorial force */
1445 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1446 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1447 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1449 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1450 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1451 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 /* COULOMB ELECTROSTATICS */
1458 velec = _mm_mul_ps(qq23,rinv23);
1459 felec = _mm_mul_ps(velec,rinvsq23);
1463 fscal = _mm_andnot_ps(dummy_mask,fscal);
1465 /* Update vectorial force */
1466 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1467 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1468 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1470 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1471 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1472 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 /* COULOMB ELECTROSTATICS */
1479 velec = _mm_mul_ps(qq31,rinv31);
1480 felec = _mm_mul_ps(velec,rinvsq31);
1484 fscal = _mm_andnot_ps(dummy_mask,fscal);
1486 /* Update vectorial force */
1487 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1488 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1489 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1491 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1492 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1493 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 /* COULOMB ELECTROSTATICS */
1500 velec = _mm_mul_ps(qq32,rinv32);
1501 felec = _mm_mul_ps(velec,rinvsq32);
1505 fscal = _mm_andnot_ps(dummy_mask,fscal);
1507 /* Update vectorial force */
1508 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1509 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1510 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1512 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1513 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1514 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 /* COULOMB ELECTROSTATICS */
1521 velec = _mm_mul_ps(qq33,rinv33);
1522 felec = _mm_mul_ps(velec,rinvsq33);
1526 fscal = _mm_andnot_ps(dummy_mask,fscal);
1528 /* Update vectorial force */
1529 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1530 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1531 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1533 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1534 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1535 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1537 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1538 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1539 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1540 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1542 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1543 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1545 /* Inner loop uses 270 flops */
1548 /* End of innermost loop */
1550 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1551 f+i_coord_offset+DIM,fshift+i_shift_offset);
1553 /* Increment number of inner iterations */
1554 inneriter += j_index_end - j_index_start;
1556 /* Outer loop uses 18 flops */
1559 /* Increment number of outer iterations */
1562 /* Update outer/inner flops */
1564 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);