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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 "types/simple.h"
46 #include "gromacs/math/vec.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_VdwLJ_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
119 __m128 dummy_mask,cutoff_mask;
120 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
121 __m128 one = _mm_set1_ps(1.0);
122 __m128 two = _mm_set1_ps(2.0);
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_ps(fr->epsfac);
135 charge = mdatoms->chargeA;
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
143 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
144 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq1 = _mm_set1_ps(charge[inr+1]);
148 jq2 = _mm_set1_ps(charge[inr+2]);
149 jq3 = _mm_set1_ps(charge[inr+3]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq11 = _mm_mul_ps(iq1,jq1);
154 qq12 = _mm_mul_ps(iq1,jq2);
155 qq13 = _mm_mul_ps(iq1,jq3);
156 qq21 = _mm_mul_ps(iq2,jq1);
157 qq22 = _mm_mul_ps(iq2,jq2);
158 qq23 = _mm_mul_ps(iq2,jq3);
159 qq31 = _mm_mul_ps(iq3,jq1);
160 qq32 = _mm_mul_ps(iq3,jq2);
161 qq33 = _mm_mul_ps(iq3,jq3);
163 /* Avoid stupid compiler warnings */
164 jnrA = jnrB = jnrC = jnrD = 0;
173 for(iidx=0;iidx<4*DIM;iidx++)
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
196 fix0 = _mm_setzero_ps();
197 fiy0 = _mm_setzero_ps();
198 fiz0 = _mm_setzero_ps();
199 fix1 = _mm_setzero_ps();
200 fiy1 = _mm_setzero_ps();
201 fiz1 = _mm_setzero_ps();
202 fix2 = _mm_setzero_ps();
203 fiy2 = _mm_setzero_ps();
204 fiz2 = _mm_setzero_ps();
205 fix3 = _mm_setzero_ps();
206 fiy3 = _mm_setzero_ps();
207 fiz3 = _mm_setzero_ps();
209 /* Reset potential sums */
210 velecsum = _mm_setzero_ps();
211 vvdwsum = _mm_setzero_ps();
213 /* Start inner kernel loop */
214 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
217 /* Get j neighbor index, and coordinate index */
222 j_coord_offsetA = DIM*jnrA;
223 j_coord_offsetB = DIM*jnrB;
224 j_coord_offsetC = DIM*jnrC;
225 j_coord_offsetD = DIM*jnrD;
227 /* load j atom coordinates */
228 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
229 x+j_coord_offsetC,x+j_coord_offsetD,
230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
231 &jy2,&jz2,&jx3,&jy3,&jz3);
233 /* Calculate displacement vector */
234 dx00 = _mm_sub_ps(ix0,jx0);
235 dy00 = _mm_sub_ps(iy0,jy0);
236 dz00 = _mm_sub_ps(iz0,jz0);
237 dx11 = _mm_sub_ps(ix1,jx1);
238 dy11 = _mm_sub_ps(iy1,jy1);
239 dz11 = _mm_sub_ps(iz1,jz1);
240 dx12 = _mm_sub_ps(ix1,jx2);
241 dy12 = _mm_sub_ps(iy1,jy2);
242 dz12 = _mm_sub_ps(iz1,jz2);
243 dx13 = _mm_sub_ps(ix1,jx3);
244 dy13 = _mm_sub_ps(iy1,jy3);
245 dz13 = _mm_sub_ps(iz1,jz3);
246 dx21 = _mm_sub_ps(ix2,jx1);
247 dy21 = _mm_sub_ps(iy2,jy1);
248 dz21 = _mm_sub_ps(iz2,jz1);
249 dx22 = _mm_sub_ps(ix2,jx2);
250 dy22 = _mm_sub_ps(iy2,jy2);
251 dz22 = _mm_sub_ps(iz2,jz2);
252 dx23 = _mm_sub_ps(ix2,jx3);
253 dy23 = _mm_sub_ps(iy2,jy3);
254 dz23 = _mm_sub_ps(iz2,jz3);
255 dx31 = _mm_sub_ps(ix3,jx1);
256 dy31 = _mm_sub_ps(iy3,jy1);
257 dz31 = _mm_sub_ps(iz3,jz1);
258 dx32 = _mm_sub_ps(ix3,jx2);
259 dy32 = _mm_sub_ps(iy3,jy2);
260 dz32 = _mm_sub_ps(iz3,jz2);
261 dx33 = _mm_sub_ps(ix3,jx3);
262 dy33 = _mm_sub_ps(iy3,jy3);
263 dz33 = _mm_sub_ps(iz3,jz3);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
267 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
268 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
269 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
270 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
271 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
272 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
273 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
274 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
275 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
277 rinv11 = gmx_mm_invsqrt_ps(rsq11);
278 rinv12 = gmx_mm_invsqrt_ps(rsq12);
279 rinv13 = gmx_mm_invsqrt_ps(rsq13);
280 rinv21 = gmx_mm_invsqrt_ps(rsq21);
281 rinv22 = gmx_mm_invsqrt_ps(rsq22);
282 rinv23 = gmx_mm_invsqrt_ps(rsq23);
283 rinv31 = gmx_mm_invsqrt_ps(rsq31);
284 rinv32 = gmx_mm_invsqrt_ps(rsq32);
285 rinv33 = gmx_mm_invsqrt_ps(rsq33);
287 rinvsq00 = gmx_mm_inv_ps(rsq00);
288 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
289 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
290 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
291 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
292 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
293 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
294 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
295 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
296 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
298 fjx0 = _mm_setzero_ps();
299 fjy0 = _mm_setzero_ps();
300 fjz0 = _mm_setzero_ps();
301 fjx1 = _mm_setzero_ps();
302 fjy1 = _mm_setzero_ps();
303 fjz1 = _mm_setzero_ps();
304 fjx2 = _mm_setzero_ps();
305 fjy2 = _mm_setzero_ps();
306 fjz2 = _mm_setzero_ps();
307 fjx3 = _mm_setzero_ps();
308 fjy3 = _mm_setzero_ps();
309 fjz3 = _mm_setzero_ps();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 /* LENNARD-JONES DISPERSION/REPULSION */
317 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
318 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
319 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
320 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
321 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
328 /* Update vectorial force */
329 fix0 = _mm_macc_ps(dx00,fscal,fix0);
330 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
331 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
333 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
334 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
335 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 /* COULOMB ELECTROSTATICS */
342 velec = _mm_mul_ps(qq11,rinv11);
343 felec = _mm_mul_ps(velec,rinvsq11);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _mm_add_ps(velecsum,velec);
350 /* Update vectorial force */
351 fix1 = _mm_macc_ps(dx11,fscal,fix1);
352 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
353 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
355 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
356 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
357 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_ps(qq12,rinv12);
365 felec = _mm_mul_ps(velec,rinvsq12);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
372 /* Update vectorial force */
373 fix1 = _mm_macc_ps(dx12,fscal,fix1);
374 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
375 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
377 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
378 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
379 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 /* COULOMB ELECTROSTATICS */
386 velec = _mm_mul_ps(qq13,rinv13);
387 felec = _mm_mul_ps(velec,rinvsq13);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_ps(velecsum,velec);
394 /* Update vectorial force */
395 fix1 = _mm_macc_ps(dx13,fscal,fix1);
396 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
397 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
399 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
400 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
401 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 /* COULOMB ELECTROSTATICS */
408 velec = _mm_mul_ps(qq21,rinv21);
409 felec = _mm_mul_ps(velec,rinvsq21);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm_add_ps(velecsum,velec);
416 /* Update vectorial force */
417 fix2 = _mm_macc_ps(dx21,fscal,fix2);
418 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
419 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
421 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
422 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
423 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 /* COULOMB ELECTROSTATICS */
430 velec = _mm_mul_ps(qq22,rinv22);
431 felec = _mm_mul_ps(velec,rinvsq22);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_ps(velecsum,velec);
438 /* Update vectorial force */
439 fix2 = _mm_macc_ps(dx22,fscal,fix2);
440 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
441 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
443 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
444 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
445 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 /* COULOMB ELECTROSTATICS */
452 velec = _mm_mul_ps(qq23,rinv23);
453 felec = _mm_mul_ps(velec,rinvsq23);
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velecsum = _mm_add_ps(velecsum,velec);
460 /* Update vectorial force */
461 fix2 = _mm_macc_ps(dx23,fscal,fix2);
462 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
463 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
465 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
466 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
467 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 /* COULOMB ELECTROSTATICS */
474 velec = _mm_mul_ps(qq31,rinv31);
475 felec = _mm_mul_ps(velec,rinvsq31);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm_add_ps(velecsum,velec);
482 /* Update vectorial force */
483 fix3 = _mm_macc_ps(dx31,fscal,fix3);
484 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
485 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
487 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
488 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
489 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 /* COULOMB ELECTROSTATICS */
496 velec = _mm_mul_ps(qq32,rinv32);
497 felec = _mm_mul_ps(velec,rinvsq32);
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm_add_ps(velecsum,velec);
504 /* Update vectorial force */
505 fix3 = _mm_macc_ps(dx32,fscal,fix3);
506 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
507 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
509 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
510 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
511 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 /* COULOMB ELECTROSTATICS */
518 velec = _mm_mul_ps(qq33,rinv33);
519 felec = _mm_mul_ps(velec,rinvsq33);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velecsum = _mm_add_ps(velecsum,velec);
526 /* Update vectorial force */
527 fix3 = _mm_macc_ps(dx33,fscal,fix3);
528 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
529 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
531 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
532 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
533 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
535 fjptrA = f+j_coord_offsetA;
536 fjptrB = f+j_coord_offsetB;
537 fjptrC = f+j_coord_offsetC;
538 fjptrD = f+j_coord_offsetD;
540 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
541 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
542 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
544 /* Inner loop uses 317 flops */
550 /* Get j neighbor index, and coordinate index */
551 jnrlistA = jjnr[jidx];
552 jnrlistB = jjnr[jidx+1];
553 jnrlistC = jjnr[jidx+2];
554 jnrlistD = jjnr[jidx+3];
555 /* Sign of each element will be negative for non-real atoms.
556 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
557 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
559 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
560 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
561 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
562 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
563 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
564 j_coord_offsetA = DIM*jnrA;
565 j_coord_offsetB = DIM*jnrB;
566 j_coord_offsetC = DIM*jnrC;
567 j_coord_offsetD = DIM*jnrD;
569 /* load j atom coordinates */
570 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
571 x+j_coord_offsetC,x+j_coord_offsetD,
572 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
573 &jy2,&jz2,&jx3,&jy3,&jz3);
575 /* Calculate displacement vector */
576 dx00 = _mm_sub_ps(ix0,jx0);
577 dy00 = _mm_sub_ps(iy0,jy0);
578 dz00 = _mm_sub_ps(iz0,jz0);
579 dx11 = _mm_sub_ps(ix1,jx1);
580 dy11 = _mm_sub_ps(iy1,jy1);
581 dz11 = _mm_sub_ps(iz1,jz1);
582 dx12 = _mm_sub_ps(ix1,jx2);
583 dy12 = _mm_sub_ps(iy1,jy2);
584 dz12 = _mm_sub_ps(iz1,jz2);
585 dx13 = _mm_sub_ps(ix1,jx3);
586 dy13 = _mm_sub_ps(iy1,jy3);
587 dz13 = _mm_sub_ps(iz1,jz3);
588 dx21 = _mm_sub_ps(ix2,jx1);
589 dy21 = _mm_sub_ps(iy2,jy1);
590 dz21 = _mm_sub_ps(iz2,jz1);
591 dx22 = _mm_sub_ps(ix2,jx2);
592 dy22 = _mm_sub_ps(iy2,jy2);
593 dz22 = _mm_sub_ps(iz2,jz2);
594 dx23 = _mm_sub_ps(ix2,jx3);
595 dy23 = _mm_sub_ps(iy2,jy3);
596 dz23 = _mm_sub_ps(iz2,jz3);
597 dx31 = _mm_sub_ps(ix3,jx1);
598 dy31 = _mm_sub_ps(iy3,jy1);
599 dz31 = _mm_sub_ps(iz3,jz1);
600 dx32 = _mm_sub_ps(ix3,jx2);
601 dy32 = _mm_sub_ps(iy3,jy2);
602 dz32 = _mm_sub_ps(iz3,jz2);
603 dx33 = _mm_sub_ps(ix3,jx3);
604 dy33 = _mm_sub_ps(iy3,jy3);
605 dz33 = _mm_sub_ps(iz3,jz3);
607 /* Calculate squared distance and things based on it */
608 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
609 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
610 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
611 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
612 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
613 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
614 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
615 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
616 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
617 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
619 rinv11 = gmx_mm_invsqrt_ps(rsq11);
620 rinv12 = gmx_mm_invsqrt_ps(rsq12);
621 rinv13 = gmx_mm_invsqrt_ps(rsq13);
622 rinv21 = gmx_mm_invsqrt_ps(rsq21);
623 rinv22 = gmx_mm_invsqrt_ps(rsq22);
624 rinv23 = gmx_mm_invsqrt_ps(rsq23);
625 rinv31 = gmx_mm_invsqrt_ps(rsq31);
626 rinv32 = gmx_mm_invsqrt_ps(rsq32);
627 rinv33 = gmx_mm_invsqrt_ps(rsq33);
629 rinvsq00 = gmx_mm_inv_ps(rsq00);
630 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
631 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
632 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
633 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
634 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
635 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
636 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
637 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
638 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
640 fjx0 = _mm_setzero_ps();
641 fjy0 = _mm_setzero_ps();
642 fjz0 = _mm_setzero_ps();
643 fjx1 = _mm_setzero_ps();
644 fjy1 = _mm_setzero_ps();
645 fjz1 = _mm_setzero_ps();
646 fjx2 = _mm_setzero_ps();
647 fjy2 = _mm_setzero_ps();
648 fjz2 = _mm_setzero_ps();
649 fjx3 = _mm_setzero_ps();
650 fjy3 = _mm_setzero_ps();
651 fjz3 = _mm_setzero_ps();
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 /* LENNARD-JONES DISPERSION/REPULSION */
659 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
660 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
661 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
662 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
663 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
667 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
671 fscal = _mm_andnot_ps(dummy_mask,fscal);
673 /* Update vectorial force */
674 fix0 = _mm_macc_ps(dx00,fscal,fix0);
675 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
676 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
678 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
679 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
680 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 /* COULOMB ELECTROSTATICS */
687 velec = _mm_mul_ps(qq11,rinv11);
688 felec = _mm_mul_ps(velec,rinvsq11);
690 /* Update potential sum for this i atom from the interaction with this j atom. */
691 velec = _mm_andnot_ps(dummy_mask,velec);
692 velecsum = _mm_add_ps(velecsum,velec);
696 fscal = _mm_andnot_ps(dummy_mask,fscal);
698 /* Update vectorial force */
699 fix1 = _mm_macc_ps(dx11,fscal,fix1);
700 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
701 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
703 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
704 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
705 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 /* COULOMB ELECTROSTATICS */
712 velec = _mm_mul_ps(qq12,rinv12);
713 felec = _mm_mul_ps(velec,rinvsq12);
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velec = _mm_andnot_ps(dummy_mask,velec);
717 velecsum = _mm_add_ps(velecsum,velec);
721 fscal = _mm_andnot_ps(dummy_mask,fscal);
723 /* Update vectorial force */
724 fix1 = _mm_macc_ps(dx12,fscal,fix1);
725 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
726 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
728 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
729 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
730 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
732 /**************************
733 * CALCULATE INTERACTIONS *
734 **************************/
736 /* COULOMB ELECTROSTATICS */
737 velec = _mm_mul_ps(qq13,rinv13);
738 felec = _mm_mul_ps(velec,rinvsq13);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _mm_andnot_ps(dummy_mask,velec);
742 velecsum = _mm_add_ps(velecsum,velec);
746 fscal = _mm_andnot_ps(dummy_mask,fscal);
748 /* Update vectorial force */
749 fix1 = _mm_macc_ps(dx13,fscal,fix1);
750 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
751 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
753 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
754 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
755 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 /* COULOMB ELECTROSTATICS */
762 velec = _mm_mul_ps(qq21,rinv21);
763 felec = _mm_mul_ps(velec,rinvsq21);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm_andnot_ps(dummy_mask,velec);
767 velecsum = _mm_add_ps(velecsum,velec);
771 fscal = _mm_andnot_ps(dummy_mask,fscal);
773 /* Update vectorial force */
774 fix2 = _mm_macc_ps(dx21,fscal,fix2);
775 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
776 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
778 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
779 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
780 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 /* COULOMB ELECTROSTATICS */
787 velec = _mm_mul_ps(qq22,rinv22);
788 felec = _mm_mul_ps(velec,rinvsq22);
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Update vectorial force */
799 fix2 = _mm_macc_ps(dx22,fscal,fix2);
800 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
801 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
803 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
804 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
805 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 /* COULOMB ELECTROSTATICS */
812 velec = _mm_mul_ps(qq23,rinv23);
813 felec = _mm_mul_ps(velec,rinvsq23);
815 /* Update potential sum for this i atom from the interaction with this j atom. */
816 velec = _mm_andnot_ps(dummy_mask,velec);
817 velecsum = _mm_add_ps(velecsum,velec);
821 fscal = _mm_andnot_ps(dummy_mask,fscal);
823 /* Update vectorial force */
824 fix2 = _mm_macc_ps(dx23,fscal,fix2);
825 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
826 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
828 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
829 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
830 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
832 /**************************
833 * CALCULATE INTERACTIONS *
834 **************************/
836 /* COULOMB ELECTROSTATICS */
837 velec = _mm_mul_ps(qq31,rinv31);
838 felec = _mm_mul_ps(velec,rinvsq31);
840 /* Update potential sum for this i atom from the interaction with this j atom. */
841 velec = _mm_andnot_ps(dummy_mask,velec);
842 velecsum = _mm_add_ps(velecsum,velec);
846 fscal = _mm_andnot_ps(dummy_mask,fscal);
848 /* Update vectorial force */
849 fix3 = _mm_macc_ps(dx31,fscal,fix3);
850 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
851 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
853 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
854 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
855 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 /* COULOMB ELECTROSTATICS */
862 velec = _mm_mul_ps(qq32,rinv32);
863 felec = _mm_mul_ps(velec,rinvsq32);
865 /* Update potential sum for this i atom from the interaction with this j atom. */
866 velec = _mm_andnot_ps(dummy_mask,velec);
867 velecsum = _mm_add_ps(velecsum,velec);
871 fscal = _mm_andnot_ps(dummy_mask,fscal);
873 /* Update vectorial force */
874 fix3 = _mm_macc_ps(dx32,fscal,fix3);
875 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
876 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
878 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
879 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
880 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
882 /**************************
883 * CALCULATE INTERACTIONS *
884 **************************/
886 /* COULOMB ELECTROSTATICS */
887 velec = _mm_mul_ps(qq33,rinv33);
888 felec = _mm_mul_ps(velec,rinvsq33);
890 /* Update potential sum for this i atom from the interaction with this j atom. */
891 velec = _mm_andnot_ps(dummy_mask,velec);
892 velecsum = _mm_add_ps(velecsum,velec);
896 fscal = _mm_andnot_ps(dummy_mask,fscal);
898 /* Update vectorial force */
899 fix3 = _mm_macc_ps(dx33,fscal,fix3);
900 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
901 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
903 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
904 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
905 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
907 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
908 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
909 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
910 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
912 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
913 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
914 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
916 /* Inner loop uses 317 flops */
919 /* End of innermost loop */
921 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
922 f+i_coord_offset,fshift+i_shift_offset);
925 /* Update potential energies */
926 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
927 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
929 /* Increment number of inner iterations */
930 inneriter += j_index_end - j_index_start;
932 /* Outer loop uses 26 flops */
935 /* Increment number of outer iterations */
938 /* Update outer/inner flops */
940 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*317);
943 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
944 * Electrostatics interaction: Coulomb
945 * VdW interaction: LennardJones
946 * Geometry: Water4-Water4
947 * Calculate force/pot: Force
950 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
951 (t_nblist * gmx_restrict nlist,
952 rvec * gmx_restrict xx,
953 rvec * gmx_restrict ff,
954 t_forcerec * gmx_restrict fr,
955 t_mdatoms * gmx_restrict mdatoms,
956 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
957 t_nrnb * gmx_restrict nrnb)
959 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
960 * just 0 for non-waters.
961 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
962 * jnr indices corresponding to data put in the four positions in the SIMD register.
964 int i_shift_offset,i_coord_offset,outeriter,inneriter;
965 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
966 int jnrA,jnrB,jnrC,jnrD;
967 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
968 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
969 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
971 real *shiftvec,*fshift,*x,*f;
972 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
974 __m128 fscal,rcutoff,rcutoff2,jidxall;
976 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
978 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
980 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
982 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
983 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
984 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
985 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
986 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
987 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
988 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
989 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
990 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
991 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
992 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
993 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
994 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
995 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
996 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
997 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
998 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
999 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1000 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1001 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1004 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1007 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1008 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1009 __m128 dummy_mask,cutoff_mask;
1010 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1011 __m128 one = _mm_set1_ps(1.0);
1012 __m128 two = _mm_set1_ps(2.0);
1018 jindex = nlist->jindex;
1020 shiftidx = nlist->shift;
1022 shiftvec = fr->shift_vec[0];
1023 fshift = fr->fshift[0];
1024 facel = _mm_set1_ps(fr->epsfac);
1025 charge = mdatoms->chargeA;
1026 nvdwtype = fr->ntype;
1027 vdwparam = fr->nbfp;
1028 vdwtype = mdatoms->typeA;
1030 /* Setup water-specific parameters */
1031 inr = nlist->iinr[0];
1032 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1033 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1034 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1035 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1037 jq1 = _mm_set1_ps(charge[inr+1]);
1038 jq2 = _mm_set1_ps(charge[inr+2]);
1039 jq3 = _mm_set1_ps(charge[inr+3]);
1040 vdwjidx0A = 2*vdwtype[inr+0];
1041 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1042 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1043 qq11 = _mm_mul_ps(iq1,jq1);
1044 qq12 = _mm_mul_ps(iq1,jq2);
1045 qq13 = _mm_mul_ps(iq1,jq3);
1046 qq21 = _mm_mul_ps(iq2,jq1);
1047 qq22 = _mm_mul_ps(iq2,jq2);
1048 qq23 = _mm_mul_ps(iq2,jq3);
1049 qq31 = _mm_mul_ps(iq3,jq1);
1050 qq32 = _mm_mul_ps(iq3,jq2);
1051 qq33 = _mm_mul_ps(iq3,jq3);
1053 /* Avoid stupid compiler warnings */
1054 jnrA = jnrB = jnrC = jnrD = 0;
1055 j_coord_offsetA = 0;
1056 j_coord_offsetB = 0;
1057 j_coord_offsetC = 0;
1058 j_coord_offsetD = 0;
1063 for(iidx=0;iidx<4*DIM;iidx++)
1065 scratch[iidx] = 0.0;
1068 /* Start outer loop over neighborlists */
1069 for(iidx=0; iidx<nri; iidx++)
1071 /* Load shift vector for this list */
1072 i_shift_offset = DIM*shiftidx[iidx];
1074 /* Load limits for loop over neighbors */
1075 j_index_start = jindex[iidx];
1076 j_index_end = jindex[iidx+1];
1078 /* Get outer coordinate index */
1080 i_coord_offset = DIM*inr;
1082 /* Load i particle coords and add shift vector */
1083 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1084 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1086 fix0 = _mm_setzero_ps();
1087 fiy0 = _mm_setzero_ps();
1088 fiz0 = _mm_setzero_ps();
1089 fix1 = _mm_setzero_ps();
1090 fiy1 = _mm_setzero_ps();
1091 fiz1 = _mm_setzero_ps();
1092 fix2 = _mm_setzero_ps();
1093 fiy2 = _mm_setzero_ps();
1094 fiz2 = _mm_setzero_ps();
1095 fix3 = _mm_setzero_ps();
1096 fiy3 = _mm_setzero_ps();
1097 fiz3 = _mm_setzero_ps();
1099 /* Start inner kernel loop */
1100 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1103 /* Get j neighbor index, and coordinate index */
1105 jnrB = jjnr[jidx+1];
1106 jnrC = jjnr[jidx+2];
1107 jnrD = jjnr[jidx+3];
1108 j_coord_offsetA = DIM*jnrA;
1109 j_coord_offsetB = DIM*jnrB;
1110 j_coord_offsetC = DIM*jnrC;
1111 j_coord_offsetD = DIM*jnrD;
1113 /* load j atom coordinates */
1114 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1115 x+j_coord_offsetC,x+j_coord_offsetD,
1116 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1117 &jy2,&jz2,&jx3,&jy3,&jz3);
1119 /* Calculate displacement vector */
1120 dx00 = _mm_sub_ps(ix0,jx0);
1121 dy00 = _mm_sub_ps(iy0,jy0);
1122 dz00 = _mm_sub_ps(iz0,jz0);
1123 dx11 = _mm_sub_ps(ix1,jx1);
1124 dy11 = _mm_sub_ps(iy1,jy1);
1125 dz11 = _mm_sub_ps(iz1,jz1);
1126 dx12 = _mm_sub_ps(ix1,jx2);
1127 dy12 = _mm_sub_ps(iy1,jy2);
1128 dz12 = _mm_sub_ps(iz1,jz2);
1129 dx13 = _mm_sub_ps(ix1,jx3);
1130 dy13 = _mm_sub_ps(iy1,jy3);
1131 dz13 = _mm_sub_ps(iz1,jz3);
1132 dx21 = _mm_sub_ps(ix2,jx1);
1133 dy21 = _mm_sub_ps(iy2,jy1);
1134 dz21 = _mm_sub_ps(iz2,jz1);
1135 dx22 = _mm_sub_ps(ix2,jx2);
1136 dy22 = _mm_sub_ps(iy2,jy2);
1137 dz22 = _mm_sub_ps(iz2,jz2);
1138 dx23 = _mm_sub_ps(ix2,jx3);
1139 dy23 = _mm_sub_ps(iy2,jy3);
1140 dz23 = _mm_sub_ps(iz2,jz3);
1141 dx31 = _mm_sub_ps(ix3,jx1);
1142 dy31 = _mm_sub_ps(iy3,jy1);
1143 dz31 = _mm_sub_ps(iz3,jz1);
1144 dx32 = _mm_sub_ps(ix3,jx2);
1145 dy32 = _mm_sub_ps(iy3,jy2);
1146 dz32 = _mm_sub_ps(iz3,jz2);
1147 dx33 = _mm_sub_ps(ix3,jx3);
1148 dy33 = _mm_sub_ps(iy3,jy3);
1149 dz33 = _mm_sub_ps(iz3,jz3);
1151 /* Calculate squared distance and things based on it */
1152 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1153 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1154 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1155 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1156 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1157 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1158 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1159 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1160 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1161 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1163 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1164 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1165 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1166 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1167 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1168 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1169 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1170 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1171 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1173 rinvsq00 = gmx_mm_inv_ps(rsq00);
1174 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1175 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1176 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1177 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1178 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1179 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1180 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1181 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1182 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1184 fjx0 = _mm_setzero_ps();
1185 fjy0 = _mm_setzero_ps();
1186 fjz0 = _mm_setzero_ps();
1187 fjx1 = _mm_setzero_ps();
1188 fjy1 = _mm_setzero_ps();
1189 fjz1 = _mm_setzero_ps();
1190 fjx2 = _mm_setzero_ps();
1191 fjy2 = _mm_setzero_ps();
1192 fjz2 = _mm_setzero_ps();
1193 fjx3 = _mm_setzero_ps();
1194 fjy3 = _mm_setzero_ps();
1195 fjz3 = _mm_setzero_ps();
1197 /**************************
1198 * CALCULATE INTERACTIONS *
1199 **************************/
1201 /* LENNARD-JONES DISPERSION/REPULSION */
1203 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1204 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1208 /* Update vectorial force */
1209 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1210 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1211 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1213 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1214 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1215 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 /* COULOMB ELECTROSTATICS */
1222 velec = _mm_mul_ps(qq11,rinv11);
1223 felec = _mm_mul_ps(velec,rinvsq11);
1227 /* Update vectorial force */
1228 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1229 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1230 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1232 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1233 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1234 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 /* COULOMB ELECTROSTATICS */
1241 velec = _mm_mul_ps(qq12,rinv12);
1242 felec = _mm_mul_ps(velec,rinvsq12);
1246 /* Update vectorial force */
1247 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1248 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1249 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1251 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1252 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1253 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 /* COULOMB ELECTROSTATICS */
1260 velec = _mm_mul_ps(qq13,rinv13);
1261 felec = _mm_mul_ps(velec,rinvsq13);
1265 /* Update vectorial force */
1266 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1267 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1268 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1270 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1271 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1272 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 /* COULOMB ELECTROSTATICS */
1279 velec = _mm_mul_ps(qq21,rinv21);
1280 felec = _mm_mul_ps(velec,rinvsq21);
1284 /* Update vectorial force */
1285 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1286 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1287 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1289 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1290 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1291 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1297 /* COULOMB ELECTROSTATICS */
1298 velec = _mm_mul_ps(qq22,rinv22);
1299 felec = _mm_mul_ps(velec,rinvsq22);
1303 /* Update vectorial force */
1304 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1305 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1306 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1308 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1309 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1310 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* COULOMB ELECTROSTATICS */
1317 velec = _mm_mul_ps(qq23,rinv23);
1318 felec = _mm_mul_ps(velec,rinvsq23);
1322 /* Update vectorial force */
1323 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1324 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1325 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1327 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1328 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1329 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 /* COULOMB ELECTROSTATICS */
1336 velec = _mm_mul_ps(qq31,rinv31);
1337 felec = _mm_mul_ps(velec,rinvsq31);
1341 /* Update vectorial force */
1342 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1343 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1344 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1346 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1347 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1348 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1350 /**************************
1351 * CALCULATE INTERACTIONS *
1352 **************************/
1354 /* COULOMB ELECTROSTATICS */
1355 velec = _mm_mul_ps(qq32,rinv32);
1356 felec = _mm_mul_ps(velec,rinvsq32);
1360 /* Update vectorial force */
1361 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1362 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1363 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1365 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1366 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1367 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 /* COULOMB ELECTROSTATICS */
1374 velec = _mm_mul_ps(qq33,rinv33);
1375 felec = _mm_mul_ps(velec,rinvsq33);
1379 /* Update vectorial force */
1380 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1381 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1382 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1384 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1385 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1386 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1388 fjptrA = f+j_coord_offsetA;
1389 fjptrB = f+j_coord_offsetB;
1390 fjptrC = f+j_coord_offsetC;
1391 fjptrD = f+j_coord_offsetD;
1393 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1394 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1395 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1397 /* Inner loop uses 303 flops */
1400 if(jidx<j_index_end)
1403 /* Get j neighbor index, and coordinate index */
1404 jnrlistA = jjnr[jidx];
1405 jnrlistB = jjnr[jidx+1];
1406 jnrlistC = jjnr[jidx+2];
1407 jnrlistD = jjnr[jidx+3];
1408 /* Sign of each element will be negative for non-real atoms.
1409 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1410 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1412 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1413 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1414 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1415 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1416 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1417 j_coord_offsetA = DIM*jnrA;
1418 j_coord_offsetB = DIM*jnrB;
1419 j_coord_offsetC = DIM*jnrC;
1420 j_coord_offsetD = DIM*jnrD;
1422 /* load j atom coordinates */
1423 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1424 x+j_coord_offsetC,x+j_coord_offsetD,
1425 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1426 &jy2,&jz2,&jx3,&jy3,&jz3);
1428 /* Calculate displacement vector */
1429 dx00 = _mm_sub_ps(ix0,jx0);
1430 dy00 = _mm_sub_ps(iy0,jy0);
1431 dz00 = _mm_sub_ps(iz0,jz0);
1432 dx11 = _mm_sub_ps(ix1,jx1);
1433 dy11 = _mm_sub_ps(iy1,jy1);
1434 dz11 = _mm_sub_ps(iz1,jz1);
1435 dx12 = _mm_sub_ps(ix1,jx2);
1436 dy12 = _mm_sub_ps(iy1,jy2);
1437 dz12 = _mm_sub_ps(iz1,jz2);
1438 dx13 = _mm_sub_ps(ix1,jx3);
1439 dy13 = _mm_sub_ps(iy1,jy3);
1440 dz13 = _mm_sub_ps(iz1,jz3);
1441 dx21 = _mm_sub_ps(ix2,jx1);
1442 dy21 = _mm_sub_ps(iy2,jy1);
1443 dz21 = _mm_sub_ps(iz2,jz1);
1444 dx22 = _mm_sub_ps(ix2,jx2);
1445 dy22 = _mm_sub_ps(iy2,jy2);
1446 dz22 = _mm_sub_ps(iz2,jz2);
1447 dx23 = _mm_sub_ps(ix2,jx3);
1448 dy23 = _mm_sub_ps(iy2,jy3);
1449 dz23 = _mm_sub_ps(iz2,jz3);
1450 dx31 = _mm_sub_ps(ix3,jx1);
1451 dy31 = _mm_sub_ps(iy3,jy1);
1452 dz31 = _mm_sub_ps(iz3,jz1);
1453 dx32 = _mm_sub_ps(ix3,jx2);
1454 dy32 = _mm_sub_ps(iy3,jy2);
1455 dz32 = _mm_sub_ps(iz3,jz2);
1456 dx33 = _mm_sub_ps(ix3,jx3);
1457 dy33 = _mm_sub_ps(iy3,jy3);
1458 dz33 = _mm_sub_ps(iz3,jz3);
1460 /* Calculate squared distance and things based on it */
1461 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1462 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1463 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1464 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1465 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1466 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1467 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1468 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1469 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1470 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1472 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1473 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1474 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1475 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1476 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1477 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1478 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1479 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1480 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1482 rinvsq00 = gmx_mm_inv_ps(rsq00);
1483 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1484 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1485 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1486 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1487 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1488 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1489 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1490 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1491 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1493 fjx0 = _mm_setzero_ps();
1494 fjy0 = _mm_setzero_ps();
1495 fjz0 = _mm_setzero_ps();
1496 fjx1 = _mm_setzero_ps();
1497 fjy1 = _mm_setzero_ps();
1498 fjz1 = _mm_setzero_ps();
1499 fjx2 = _mm_setzero_ps();
1500 fjy2 = _mm_setzero_ps();
1501 fjz2 = _mm_setzero_ps();
1502 fjx3 = _mm_setzero_ps();
1503 fjy3 = _mm_setzero_ps();
1504 fjz3 = _mm_setzero_ps();
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 /* LENNARD-JONES DISPERSION/REPULSION */
1512 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1513 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1517 fscal = _mm_andnot_ps(dummy_mask,fscal);
1519 /* Update vectorial force */
1520 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1521 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1522 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1524 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1525 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1526 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1528 /**************************
1529 * CALCULATE INTERACTIONS *
1530 **************************/
1532 /* COULOMB ELECTROSTATICS */
1533 velec = _mm_mul_ps(qq11,rinv11);
1534 felec = _mm_mul_ps(velec,rinvsq11);
1538 fscal = _mm_andnot_ps(dummy_mask,fscal);
1540 /* Update vectorial force */
1541 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1542 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1543 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1545 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1546 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1547 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 /* COULOMB ELECTROSTATICS */
1554 velec = _mm_mul_ps(qq12,rinv12);
1555 felec = _mm_mul_ps(velec,rinvsq12);
1559 fscal = _mm_andnot_ps(dummy_mask,fscal);
1561 /* Update vectorial force */
1562 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1563 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1564 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1566 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1567 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1568 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1570 /**************************
1571 * CALCULATE INTERACTIONS *
1572 **************************/
1574 /* COULOMB ELECTROSTATICS */
1575 velec = _mm_mul_ps(qq13,rinv13);
1576 felec = _mm_mul_ps(velec,rinvsq13);
1580 fscal = _mm_andnot_ps(dummy_mask,fscal);
1582 /* Update vectorial force */
1583 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1584 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1585 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1587 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1588 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1589 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 /* COULOMB ELECTROSTATICS */
1596 velec = _mm_mul_ps(qq21,rinv21);
1597 felec = _mm_mul_ps(velec,rinvsq21);
1601 fscal = _mm_andnot_ps(dummy_mask,fscal);
1603 /* Update vectorial force */
1604 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1605 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1606 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1608 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1609 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1610 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 /* COULOMB ELECTROSTATICS */
1617 velec = _mm_mul_ps(qq22,rinv22);
1618 felec = _mm_mul_ps(velec,rinvsq22);
1622 fscal = _mm_andnot_ps(dummy_mask,fscal);
1624 /* Update vectorial force */
1625 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1626 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1627 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1629 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1630 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1631 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 /* COULOMB ELECTROSTATICS */
1638 velec = _mm_mul_ps(qq23,rinv23);
1639 felec = _mm_mul_ps(velec,rinvsq23);
1643 fscal = _mm_andnot_ps(dummy_mask,fscal);
1645 /* Update vectorial force */
1646 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1647 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1648 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1650 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1651 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1652 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 /* COULOMB ELECTROSTATICS */
1659 velec = _mm_mul_ps(qq31,rinv31);
1660 felec = _mm_mul_ps(velec,rinvsq31);
1664 fscal = _mm_andnot_ps(dummy_mask,fscal);
1666 /* Update vectorial force */
1667 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1668 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1669 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1671 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1672 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1673 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1679 /* COULOMB ELECTROSTATICS */
1680 velec = _mm_mul_ps(qq32,rinv32);
1681 felec = _mm_mul_ps(velec,rinvsq32);
1685 fscal = _mm_andnot_ps(dummy_mask,fscal);
1687 /* Update vectorial force */
1688 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1689 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1690 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1692 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1693 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1694 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1696 /**************************
1697 * CALCULATE INTERACTIONS *
1698 **************************/
1700 /* COULOMB ELECTROSTATICS */
1701 velec = _mm_mul_ps(qq33,rinv33);
1702 felec = _mm_mul_ps(velec,rinvsq33);
1706 fscal = _mm_andnot_ps(dummy_mask,fscal);
1708 /* Update vectorial force */
1709 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1710 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1711 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1713 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1714 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1715 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1717 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1722 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1723 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1724 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1726 /* Inner loop uses 303 flops */
1729 /* End of innermost loop */
1731 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1732 f+i_coord_offset,fshift+i_shift_offset);
1734 /* Increment number of inner iterations */
1735 inneriter += j_index_end - j_index_start;
1737 /* Outer loop uses 24 flops */
1740 /* Increment number of outer iterations */
1743 /* Update outer/inner flops */
1745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);