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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
117 __m128 dummy_mask,cutoff_mask;
118 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
119 __m128 one = _mm_set1_ps(1.0);
120 __m128 two = _mm_set1_ps(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq1 = _mm_set1_ps(charge[inr+1]);
146 jq2 = _mm_set1_ps(charge[inr+2]);
147 jq3 = _mm_set1_ps(charge[inr+3]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq11 = _mm_mul_ps(iq1,jq1);
152 qq12 = _mm_mul_ps(iq1,jq2);
153 qq13 = _mm_mul_ps(iq1,jq3);
154 qq21 = _mm_mul_ps(iq2,jq1);
155 qq22 = _mm_mul_ps(iq2,jq2);
156 qq23 = _mm_mul_ps(iq2,jq3);
157 qq31 = _mm_mul_ps(iq3,jq1);
158 qq32 = _mm_mul_ps(iq3,jq2);
159 qq33 = _mm_mul_ps(iq3,jq3);
161 /* Avoid stupid compiler warnings */
162 jnrA = jnrB = jnrC = jnrD = 0;
171 for(iidx=0;iidx<4*DIM;iidx++)
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
194 fix0 = _mm_setzero_ps();
195 fiy0 = _mm_setzero_ps();
196 fiz0 = _mm_setzero_ps();
197 fix1 = _mm_setzero_ps();
198 fiy1 = _mm_setzero_ps();
199 fiz1 = _mm_setzero_ps();
200 fix2 = _mm_setzero_ps();
201 fiy2 = _mm_setzero_ps();
202 fiz2 = _mm_setzero_ps();
203 fix3 = _mm_setzero_ps();
204 fiy3 = _mm_setzero_ps();
205 fiz3 = _mm_setzero_ps();
207 /* Reset potential sums */
208 velecsum = _mm_setzero_ps();
209 vvdwsum = _mm_setzero_ps();
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
215 /* Get j neighbor index, and coordinate index */
220 j_coord_offsetA = DIM*jnrA;
221 j_coord_offsetB = DIM*jnrB;
222 j_coord_offsetC = DIM*jnrC;
223 j_coord_offsetD = DIM*jnrD;
225 /* load j atom coordinates */
226 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
227 x+j_coord_offsetC,x+j_coord_offsetD,
228 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
229 &jy2,&jz2,&jx3,&jy3,&jz3);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_ps(ix0,jx0);
233 dy00 = _mm_sub_ps(iy0,jy0);
234 dz00 = _mm_sub_ps(iz0,jz0);
235 dx11 = _mm_sub_ps(ix1,jx1);
236 dy11 = _mm_sub_ps(iy1,jy1);
237 dz11 = _mm_sub_ps(iz1,jz1);
238 dx12 = _mm_sub_ps(ix1,jx2);
239 dy12 = _mm_sub_ps(iy1,jy2);
240 dz12 = _mm_sub_ps(iz1,jz2);
241 dx13 = _mm_sub_ps(ix1,jx3);
242 dy13 = _mm_sub_ps(iy1,jy3);
243 dz13 = _mm_sub_ps(iz1,jz3);
244 dx21 = _mm_sub_ps(ix2,jx1);
245 dy21 = _mm_sub_ps(iy2,jy1);
246 dz21 = _mm_sub_ps(iz2,jz1);
247 dx22 = _mm_sub_ps(ix2,jx2);
248 dy22 = _mm_sub_ps(iy2,jy2);
249 dz22 = _mm_sub_ps(iz2,jz2);
250 dx23 = _mm_sub_ps(ix2,jx3);
251 dy23 = _mm_sub_ps(iy2,jy3);
252 dz23 = _mm_sub_ps(iz2,jz3);
253 dx31 = _mm_sub_ps(ix3,jx1);
254 dy31 = _mm_sub_ps(iy3,jy1);
255 dz31 = _mm_sub_ps(iz3,jz1);
256 dx32 = _mm_sub_ps(ix3,jx2);
257 dy32 = _mm_sub_ps(iy3,jy2);
258 dz32 = _mm_sub_ps(iz3,jz2);
259 dx33 = _mm_sub_ps(ix3,jx3);
260 dy33 = _mm_sub_ps(iy3,jy3);
261 dz33 = _mm_sub_ps(iz3,jz3);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
265 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
267 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
268 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
270 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
271 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
272 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
273 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
275 rinv11 = gmx_mm_invsqrt_ps(rsq11);
276 rinv12 = gmx_mm_invsqrt_ps(rsq12);
277 rinv13 = gmx_mm_invsqrt_ps(rsq13);
278 rinv21 = gmx_mm_invsqrt_ps(rsq21);
279 rinv22 = gmx_mm_invsqrt_ps(rsq22);
280 rinv23 = gmx_mm_invsqrt_ps(rsq23);
281 rinv31 = gmx_mm_invsqrt_ps(rsq31);
282 rinv32 = gmx_mm_invsqrt_ps(rsq32);
283 rinv33 = gmx_mm_invsqrt_ps(rsq33);
285 rinvsq00 = gmx_mm_inv_ps(rsq00);
286 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
287 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
288 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
289 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
290 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
291 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
292 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
293 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
294 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
296 fjx0 = _mm_setzero_ps();
297 fjy0 = _mm_setzero_ps();
298 fjz0 = _mm_setzero_ps();
299 fjx1 = _mm_setzero_ps();
300 fjy1 = _mm_setzero_ps();
301 fjz1 = _mm_setzero_ps();
302 fjx2 = _mm_setzero_ps();
303 fjy2 = _mm_setzero_ps();
304 fjz2 = _mm_setzero_ps();
305 fjx3 = _mm_setzero_ps();
306 fjy3 = _mm_setzero_ps();
307 fjz3 = _mm_setzero_ps();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
317 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
318 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
319 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
326 /* Calculate temporary vectorial force */
327 tx = _mm_mul_ps(fscal,dx00);
328 ty = _mm_mul_ps(fscal,dy00);
329 tz = _mm_mul_ps(fscal,dz00);
331 /* Update vectorial force */
332 fix0 = _mm_add_ps(fix0,tx);
333 fiy0 = _mm_add_ps(fiy0,ty);
334 fiz0 = _mm_add_ps(fiz0,tz);
336 fjx0 = _mm_add_ps(fjx0,tx);
337 fjy0 = _mm_add_ps(fjy0,ty);
338 fjz0 = _mm_add_ps(fjz0,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 /* COULOMB ELECTROSTATICS */
345 velec = _mm_mul_ps(qq11,rinv11);
346 felec = _mm_mul_ps(velec,rinvsq11);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_ps(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx11);
355 ty = _mm_mul_ps(fscal,dy11);
356 tz = _mm_mul_ps(fscal,dz11);
358 /* Update vectorial force */
359 fix1 = _mm_add_ps(fix1,tx);
360 fiy1 = _mm_add_ps(fiy1,ty);
361 fiz1 = _mm_add_ps(fiz1,tz);
363 fjx1 = _mm_add_ps(fjx1,tx);
364 fjy1 = _mm_add_ps(fjy1,ty);
365 fjz1 = _mm_add_ps(fjz1,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 /* COULOMB ELECTROSTATICS */
372 velec = _mm_mul_ps(qq12,rinv12);
373 felec = _mm_mul_ps(velec,rinvsq12);
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm_add_ps(velecsum,velec);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx12);
382 ty = _mm_mul_ps(fscal,dy12);
383 tz = _mm_mul_ps(fscal,dz12);
385 /* Update vectorial force */
386 fix1 = _mm_add_ps(fix1,tx);
387 fiy1 = _mm_add_ps(fiy1,ty);
388 fiz1 = _mm_add_ps(fiz1,tz);
390 fjx2 = _mm_add_ps(fjx2,tx);
391 fjy2 = _mm_add_ps(fjy2,ty);
392 fjz2 = _mm_add_ps(fjz2,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 /* COULOMB ELECTROSTATICS */
399 velec = _mm_mul_ps(qq13,rinv13);
400 felec = _mm_mul_ps(velec,rinvsq13);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_ps(velecsum,velec);
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_ps(fscal,dx13);
409 ty = _mm_mul_ps(fscal,dy13);
410 tz = _mm_mul_ps(fscal,dz13);
412 /* Update vectorial force */
413 fix1 = _mm_add_ps(fix1,tx);
414 fiy1 = _mm_add_ps(fiy1,ty);
415 fiz1 = _mm_add_ps(fiz1,tz);
417 fjx3 = _mm_add_ps(fjx3,tx);
418 fjy3 = _mm_add_ps(fjy3,ty);
419 fjz3 = _mm_add_ps(fjz3,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* COULOMB ELECTROSTATICS */
426 velec = _mm_mul_ps(qq21,rinv21);
427 felec = _mm_mul_ps(velec,rinvsq21);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_ps(velecsum,velec);
434 /* Calculate temporary vectorial force */
435 tx = _mm_mul_ps(fscal,dx21);
436 ty = _mm_mul_ps(fscal,dy21);
437 tz = _mm_mul_ps(fscal,dz21);
439 /* Update vectorial force */
440 fix2 = _mm_add_ps(fix2,tx);
441 fiy2 = _mm_add_ps(fiy2,ty);
442 fiz2 = _mm_add_ps(fiz2,tz);
444 fjx1 = _mm_add_ps(fjx1,tx);
445 fjy1 = _mm_add_ps(fjy1,ty);
446 fjz1 = _mm_add_ps(fjz1,tz);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 /* COULOMB ELECTROSTATICS */
453 velec = _mm_mul_ps(qq22,rinv22);
454 felec = _mm_mul_ps(velec,rinvsq22);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velecsum = _mm_add_ps(velecsum,velec);
461 /* Calculate temporary vectorial force */
462 tx = _mm_mul_ps(fscal,dx22);
463 ty = _mm_mul_ps(fscal,dy22);
464 tz = _mm_mul_ps(fscal,dz22);
466 /* Update vectorial force */
467 fix2 = _mm_add_ps(fix2,tx);
468 fiy2 = _mm_add_ps(fiy2,ty);
469 fiz2 = _mm_add_ps(fiz2,tz);
471 fjx2 = _mm_add_ps(fjx2,tx);
472 fjy2 = _mm_add_ps(fjy2,ty);
473 fjz2 = _mm_add_ps(fjz2,tz);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 /* COULOMB ELECTROSTATICS */
480 velec = _mm_mul_ps(qq23,rinv23);
481 felec = _mm_mul_ps(velec,rinvsq23);
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velecsum = _mm_add_ps(velecsum,velec);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_ps(fscal,dx23);
490 ty = _mm_mul_ps(fscal,dy23);
491 tz = _mm_mul_ps(fscal,dz23);
493 /* Update vectorial force */
494 fix2 = _mm_add_ps(fix2,tx);
495 fiy2 = _mm_add_ps(fiy2,ty);
496 fiz2 = _mm_add_ps(fiz2,tz);
498 fjx3 = _mm_add_ps(fjx3,tx);
499 fjy3 = _mm_add_ps(fjy3,ty);
500 fjz3 = _mm_add_ps(fjz3,tz);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* COULOMB ELECTROSTATICS */
507 velec = _mm_mul_ps(qq31,rinv31);
508 felec = _mm_mul_ps(velec,rinvsq31);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_ps(velecsum,velec);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx31);
517 ty = _mm_mul_ps(fscal,dy31);
518 tz = _mm_mul_ps(fscal,dz31);
520 /* Update vectorial force */
521 fix3 = _mm_add_ps(fix3,tx);
522 fiy3 = _mm_add_ps(fiy3,ty);
523 fiz3 = _mm_add_ps(fiz3,tz);
525 fjx1 = _mm_add_ps(fjx1,tx);
526 fjy1 = _mm_add_ps(fjy1,ty);
527 fjz1 = _mm_add_ps(fjz1,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 /* COULOMB ELECTROSTATICS */
534 velec = _mm_mul_ps(qq32,rinv32);
535 felec = _mm_mul_ps(velec,rinvsq32);
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velecsum = _mm_add_ps(velecsum,velec);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_ps(fscal,dx32);
544 ty = _mm_mul_ps(fscal,dy32);
545 tz = _mm_mul_ps(fscal,dz32);
547 /* Update vectorial force */
548 fix3 = _mm_add_ps(fix3,tx);
549 fiy3 = _mm_add_ps(fiy3,ty);
550 fiz3 = _mm_add_ps(fiz3,tz);
552 fjx2 = _mm_add_ps(fjx2,tx);
553 fjy2 = _mm_add_ps(fjy2,ty);
554 fjz2 = _mm_add_ps(fjz2,tz);
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 /* COULOMB ELECTROSTATICS */
561 velec = _mm_mul_ps(qq33,rinv33);
562 felec = _mm_mul_ps(velec,rinvsq33);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velecsum = _mm_add_ps(velecsum,velec);
569 /* Calculate temporary vectorial force */
570 tx = _mm_mul_ps(fscal,dx33);
571 ty = _mm_mul_ps(fscal,dy33);
572 tz = _mm_mul_ps(fscal,dz33);
574 /* Update vectorial force */
575 fix3 = _mm_add_ps(fix3,tx);
576 fiy3 = _mm_add_ps(fiy3,ty);
577 fiz3 = _mm_add_ps(fiz3,tz);
579 fjx3 = _mm_add_ps(fjx3,tx);
580 fjy3 = _mm_add_ps(fjy3,ty);
581 fjz3 = _mm_add_ps(fjz3,tz);
583 fjptrA = f+j_coord_offsetA;
584 fjptrB = f+j_coord_offsetB;
585 fjptrC = f+j_coord_offsetC;
586 fjptrD = f+j_coord_offsetD;
588 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
589 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
590 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
592 /* Inner loop uses 287 flops */
598 /* Get j neighbor index, and coordinate index */
599 jnrlistA = jjnr[jidx];
600 jnrlistB = jjnr[jidx+1];
601 jnrlistC = jjnr[jidx+2];
602 jnrlistD = jjnr[jidx+3];
603 /* Sign of each element will be negative for non-real atoms.
604 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
605 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
607 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
608 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
609 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
610 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
611 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
612 j_coord_offsetA = DIM*jnrA;
613 j_coord_offsetB = DIM*jnrB;
614 j_coord_offsetC = DIM*jnrC;
615 j_coord_offsetD = DIM*jnrD;
617 /* load j atom coordinates */
618 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
619 x+j_coord_offsetC,x+j_coord_offsetD,
620 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
621 &jy2,&jz2,&jx3,&jy3,&jz3);
623 /* Calculate displacement vector */
624 dx00 = _mm_sub_ps(ix0,jx0);
625 dy00 = _mm_sub_ps(iy0,jy0);
626 dz00 = _mm_sub_ps(iz0,jz0);
627 dx11 = _mm_sub_ps(ix1,jx1);
628 dy11 = _mm_sub_ps(iy1,jy1);
629 dz11 = _mm_sub_ps(iz1,jz1);
630 dx12 = _mm_sub_ps(ix1,jx2);
631 dy12 = _mm_sub_ps(iy1,jy2);
632 dz12 = _mm_sub_ps(iz1,jz2);
633 dx13 = _mm_sub_ps(ix1,jx3);
634 dy13 = _mm_sub_ps(iy1,jy3);
635 dz13 = _mm_sub_ps(iz1,jz3);
636 dx21 = _mm_sub_ps(ix2,jx1);
637 dy21 = _mm_sub_ps(iy2,jy1);
638 dz21 = _mm_sub_ps(iz2,jz1);
639 dx22 = _mm_sub_ps(ix2,jx2);
640 dy22 = _mm_sub_ps(iy2,jy2);
641 dz22 = _mm_sub_ps(iz2,jz2);
642 dx23 = _mm_sub_ps(ix2,jx3);
643 dy23 = _mm_sub_ps(iy2,jy3);
644 dz23 = _mm_sub_ps(iz2,jz3);
645 dx31 = _mm_sub_ps(ix3,jx1);
646 dy31 = _mm_sub_ps(iy3,jy1);
647 dz31 = _mm_sub_ps(iz3,jz1);
648 dx32 = _mm_sub_ps(ix3,jx2);
649 dy32 = _mm_sub_ps(iy3,jy2);
650 dz32 = _mm_sub_ps(iz3,jz2);
651 dx33 = _mm_sub_ps(ix3,jx3);
652 dy33 = _mm_sub_ps(iy3,jy3);
653 dz33 = _mm_sub_ps(iz3,jz3);
655 /* Calculate squared distance and things based on it */
656 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
657 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
658 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
659 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
660 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
661 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
662 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
663 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
664 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
665 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
667 rinv11 = gmx_mm_invsqrt_ps(rsq11);
668 rinv12 = gmx_mm_invsqrt_ps(rsq12);
669 rinv13 = gmx_mm_invsqrt_ps(rsq13);
670 rinv21 = gmx_mm_invsqrt_ps(rsq21);
671 rinv22 = gmx_mm_invsqrt_ps(rsq22);
672 rinv23 = gmx_mm_invsqrt_ps(rsq23);
673 rinv31 = gmx_mm_invsqrt_ps(rsq31);
674 rinv32 = gmx_mm_invsqrt_ps(rsq32);
675 rinv33 = gmx_mm_invsqrt_ps(rsq33);
677 rinvsq00 = gmx_mm_inv_ps(rsq00);
678 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
679 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
680 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
681 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
682 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
683 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
684 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
685 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
686 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
688 fjx0 = _mm_setzero_ps();
689 fjy0 = _mm_setzero_ps();
690 fjz0 = _mm_setzero_ps();
691 fjx1 = _mm_setzero_ps();
692 fjy1 = _mm_setzero_ps();
693 fjz1 = _mm_setzero_ps();
694 fjx2 = _mm_setzero_ps();
695 fjy2 = _mm_setzero_ps();
696 fjz2 = _mm_setzero_ps();
697 fjx3 = _mm_setzero_ps();
698 fjy3 = _mm_setzero_ps();
699 fjz3 = _mm_setzero_ps();
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
705 /* LENNARD-JONES DISPERSION/REPULSION */
707 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
708 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
709 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
710 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
711 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
715 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
719 fscal = _mm_andnot_ps(dummy_mask,fscal);
721 /* Calculate temporary vectorial force */
722 tx = _mm_mul_ps(fscal,dx00);
723 ty = _mm_mul_ps(fscal,dy00);
724 tz = _mm_mul_ps(fscal,dz00);
726 /* Update vectorial force */
727 fix0 = _mm_add_ps(fix0,tx);
728 fiy0 = _mm_add_ps(fiy0,ty);
729 fiz0 = _mm_add_ps(fiz0,tz);
731 fjx0 = _mm_add_ps(fjx0,tx);
732 fjy0 = _mm_add_ps(fjy0,ty);
733 fjz0 = _mm_add_ps(fjz0,tz);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 /* COULOMB ELECTROSTATICS */
740 velec = _mm_mul_ps(qq11,rinv11);
741 felec = _mm_mul_ps(velec,rinvsq11);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm_andnot_ps(dummy_mask,velec);
745 velecsum = _mm_add_ps(velecsum,velec);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_ps(fscal,dx11);
753 ty = _mm_mul_ps(fscal,dy11);
754 tz = _mm_mul_ps(fscal,dz11);
756 /* Update vectorial force */
757 fix1 = _mm_add_ps(fix1,tx);
758 fiy1 = _mm_add_ps(fiy1,ty);
759 fiz1 = _mm_add_ps(fiz1,tz);
761 fjx1 = _mm_add_ps(fjx1,tx);
762 fjy1 = _mm_add_ps(fjy1,ty);
763 fjz1 = _mm_add_ps(fjz1,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm_mul_ps(qq12,rinv12);
771 felec = _mm_mul_ps(velec,rinvsq12);
773 /* Update potential sum for this i atom from the interaction with this j atom. */
774 velec = _mm_andnot_ps(dummy_mask,velec);
775 velecsum = _mm_add_ps(velecsum,velec);
779 fscal = _mm_andnot_ps(dummy_mask,fscal);
781 /* Calculate temporary vectorial force */
782 tx = _mm_mul_ps(fscal,dx12);
783 ty = _mm_mul_ps(fscal,dy12);
784 tz = _mm_mul_ps(fscal,dz12);
786 /* Update vectorial force */
787 fix1 = _mm_add_ps(fix1,tx);
788 fiy1 = _mm_add_ps(fiy1,ty);
789 fiz1 = _mm_add_ps(fiz1,tz);
791 fjx2 = _mm_add_ps(fjx2,tx);
792 fjy2 = _mm_add_ps(fjy2,ty);
793 fjz2 = _mm_add_ps(fjz2,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm_mul_ps(qq13,rinv13);
801 felec = _mm_mul_ps(velec,rinvsq13);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_ps(fscal,dx13);
813 ty = _mm_mul_ps(fscal,dy13);
814 tz = _mm_mul_ps(fscal,dz13);
816 /* Update vectorial force */
817 fix1 = _mm_add_ps(fix1,tx);
818 fiy1 = _mm_add_ps(fiy1,ty);
819 fiz1 = _mm_add_ps(fiz1,tz);
821 fjx3 = _mm_add_ps(fjx3,tx);
822 fjy3 = _mm_add_ps(fjy3,ty);
823 fjz3 = _mm_add_ps(fjz3,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm_mul_ps(qq21,rinv21);
831 felec = _mm_mul_ps(velec,rinvsq21);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_andnot_ps(dummy_mask,velec);
835 velecsum = _mm_add_ps(velecsum,velec);
839 fscal = _mm_andnot_ps(dummy_mask,fscal);
841 /* Calculate temporary vectorial force */
842 tx = _mm_mul_ps(fscal,dx21);
843 ty = _mm_mul_ps(fscal,dy21);
844 tz = _mm_mul_ps(fscal,dz21);
846 /* Update vectorial force */
847 fix2 = _mm_add_ps(fix2,tx);
848 fiy2 = _mm_add_ps(fiy2,ty);
849 fiz2 = _mm_add_ps(fiz2,tz);
851 fjx1 = _mm_add_ps(fjx1,tx);
852 fjy1 = _mm_add_ps(fjy1,ty);
853 fjz1 = _mm_add_ps(fjz1,tz);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 /* COULOMB ELECTROSTATICS */
860 velec = _mm_mul_ps(qq22,rinv22);
861 felec = _mm_mul_ps(velec,rinvsq22);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_andnot_ps(dummy_mask,velec);
865 velecsum = _mm_add_ps(velecsum,velec);
869 fscal = _mm_andnot_ps(dummy_mask,fscal);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_ps(fscal,dx22);
873 ty = _mm_mul_ps(fscal,dy22);
874 tz = _mm_mul_ps(fscal,dz22);
876 /* Update vectorial force */
877 fix2 = _mm_add_ps(fix2,tx);
878 fiy2 = _mm_add_ps(fiy2,ty);
879 fiz2 = _mm_add_ps(fiz2,tz);
881 fjx2 = _mm_add_ps(fjx2,tx);
882 fjy2 = _mm_add_ps(fjy2,ty);
883 fjz2 = _mm_add_ps(fjz2,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 /* COULOMB ELECTROSTATICS */
890 velec = _mm_mul_ps(qq23,rinv23);
891 felec = _mm_mul_ps(velec,rinvsq23);
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm_andnot_ps(dummy_mask,velec);
895 velecsum = _mm_add_ps(velecsum,velec);
899 fscal = _mm_andnot_ps(dummy_mask,fscal);
901 /* Calculate temporary vectorial force */
902 tx = _mm_mul_ps(fscal,dx23);
903 ty = _mm_mul_ps(fscal,dy23);
904 tz = _mm_mul_ps(fscal,dz23);
906 /* Update vectorial force */
907 fix2 = _mm_add_ps(fix2,tx);
908 fiy2 = _mm_add_ps(fiy2,ty);
909 fiz2 = _mm_add_ps(fiz2,tz);
911 fjx3 = _mm_add_ps(fjx3,tx);
912 fjy3 = _mm_add_ps(fjy3,ty);
913 fjz3 = _mm_add_ps(fjz3,tz);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 /* COULOMB ELECTROSTATICS */
920 velec = _mm_mul_ps(qq31,rinv31);
921 felec = _mm_mul_ps(velec,rinvsq31);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_andnot_ps(dummy_mask,velec);
925 velecsum = _mm_add_ps(velecsum,velec);
929 fscal = _mm_andnot_ps(dummy_mask,fscal);
931 /* Calculate temporary vectorial force */
932 tx = _mm_mul_ps(fscal,dx31);
933 ty = _mm_mul_ps(fscal,dy31);
934 tz = _mm_mul_ps(fscal,dz31);
936 /* Update vectorial force */
937 fix3 = _mm_add_ps(fix3,tx);
938 fiy3 = _mm_add_ps(fiy3,ty);
939 fiz3 = _mm_add_ps(fiz3,tz);
941 fjx1 = _mm_add_ps(fjx1,tx);
942 fjy1 = _mm_add_ps(fjy1,ty);
943 fjz1 = _mm_add_ps(fjz1,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 /* COULOMB ELECTROSTATICS */
950 velec = _mm_mul_ps(qq32,rinv32);
951 felec = _mm_mul_ps(velec,rinvsq32);
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _mm_andnot_ps(dummy_mask,velec);
955 velecsum = _mm_add_ps(velecsum,velec);
959 fscal = _mm_andnot_ps(dummy_mask,fscal);
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_ps(fscal,dx32);
963 ty = _mm_mul_ps(fscal,dy32);
964 tz = _mm_mul_ps(fscal,dz32);
966 /* Update vectorial force */
967 fix3 = _mm_add_ps(fix3,tx);
968 fiy3 = _mm_add_ps(fiy3,ty);
969 fiz3 = _mm_add_ps(fiz3,tz);
971 fjx2 = _mm_add_ps(fjx2,tx);
972 fjy2 = _mm_add_ps(fjy2,ty);
973 fjz2 = _mm_add_ps(fjz2,tz);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 /* COULOMB ELECTROSTATICS */
980 velec = _mm_mul_ps(qq33,rinv33);
981 felec = _mm_mul_ps(velec,rinvsq33);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_andnot_ps(dummy_mask,velec);
985 velecsum = _mm_add_ps(velecsum,velec);
989 fscal = _mm_andnot_ps(dummy_mask,fscal);
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_ps(fscal,dx33);
993 ty = _mm_mul_ps(fscal,dy33);
994 tz = _mm_mul_ps(fscal,dz33);
996 /* Update vectorial force */
997 fix3 = _mm_add_ps(fix3,tx);
998 fiy3 = _mm_add_ps(fiy3,ty);
999 fiz3 = _mm_add_ps(fiz3,tz);
1001 fjx3 = _mm_add_ps(fjx3,tx);
1002 fjy3 = _mm_add_ps(fjy3,ty);
1003 fjz3 = _mm_add_ps(fjz3,tz);
1005 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1006 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1007 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1008 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1010 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1011 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1012 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1014 /* Inner loop uses 287 flops */
1017 /* End of innermost loop */
1019 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1020 f+i_coord_offset,fshift+i_shift_offset);
1023 /* Update potential energies */
1024 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1025 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1027 /* Increment number of inner iterations */
1028 inneriter += j_index_end - j_index_start;
1030 /* Outer loop uses 26 flops */
1033 /* Increment number of outer iterations */
1036 /* Update outer/inner flops */
1038 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
1041 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_single
1042 * Electrostatics interaction: Coulomb
1043 * VdW interaction: LennardJones
1044 * Geometry: Water4-Water4
1045 * Calculate force/pot: Force
1048 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_single
1049 (t_nblist * gmx_restrict nlist,
1050 rvec * gmx_restrict xx,
1051 rvec * gmx_restrict ff,
1052 t_forcerec * gmx_restrict fr,
1053 t_mdatoms * gmx_restrict mdatoms,
1054 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1055 t_nrnb * gmx_restrict nrnb)
1057 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1058 * just 0 for non-waters.
1059 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1060 * jnr indices corresponding to data put in the four positions in the SIMD register.
1062 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1063 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1064 int jnrA,jnrB,jnrC,jnrD;
1065 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1066 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1067 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1068 real rcutoff_scalar;
1069 real *shiftvec,*fshift,*x,*f;
1070 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1071 real scratch[4*DIM];
1072 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1074 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1076 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1078 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1080 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1081 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1082 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1083 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1084 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1085 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1086 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1087 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1088 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1089 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1090 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1091 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1092 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1093 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1094 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1095 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1096 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1097 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1098 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1099 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1107 __m128 dummy_mask,cutoff_mask;
1108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1109 __m128 one = _mm_set1_ps(1.0);
1110 __m128 two = _mm_set1_ps(2.0);
1116 jindex = nlist->jindex;
1118 shiftidx = nlist->shift;
1120 shiftvec = fr->shift_vec[0];
1121 fshift = fr->fshift[0];
1122 facel = _mm_set1_ps(fr->epsfac);
1123 charge = mdatoms->chargeA;
1124 nvdwtype = fr->ntype;
1125 vdwparam = fr->nbfp;
1126 vdwtype = mdatoms->typeA;
1128 /* Setup water-specific parameters */
1129 inr = nlist->iinr[0];
1130 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1131 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1132 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1135 jq1 = _mm_set1_ps(charge[inr+1]);
1136 jq2 = _mm_set1_ps(charge[inr+2]);
1137 jq3 = _mm_set1_ps(charge[inr+3]);
1138 vdwjidx0A = 2*vdwtype[inr+0];
1139 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1140 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1141 qq11 = _mm_mul_ps(iq1,jq1);
1142 qq12 = _mm_mul_ps(iq1,jq2);
1143 qq13 = _mm_mul_ps(iq1,jq3);
1144 qq21 = _mm_mul_ps(iq2,jq1);
1145 qq22 = _mm_mul_ps(iq2,jq2);
1146 qq23 = _mm_mul_ps(iq2,jq3);
1147 qq31 = _mm_mul_ps(iq3,jq1);
1148 qq32 = _mm_mul_ps(iq3,jq2);
1149 qq33 = _mm_mul_ps(iq3,jq3);
1151 /* Avoid stupid compiler warnings */
1152 jnrA = jnrB = jnrC = jnrD = 0;
1153 j_coord_offsetA = 0;
1154 j_coord_offsetB = 0;
1155 j_coord_offsetC = 0;
1156 j_coord_offsetD = 0;
1161 for(iidx=0;iidx<4*DIM;iidx++)
1163 scratch[iidx] = 0.0;
1166 /* Start outer loop over neighborlists */
1167 for(iidx=0; iidx<nri; iidx++)
1169 /* Load shift vector for this list */
1170 i_shift_offset = DIM*shiftidx[iidx];
1172 /* Load limits for loop over neighbors */
1173 j_index_start = jindex[iidx];
1174 j_index_end = jindex[iidx+1];
1176 /* Get outer coordinate index */
1178 i_coord_offset = DIM*inr;
1180 /* Load i particle coords and add shift vector */
1181 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1184 fix0 = _mm_setzero_ps();
1185 fiy0 = _mm_setzero_ps();
1186 fiz0 = _mm_setzero_ps();
1187 fix1 = _mm_setzero_ps();
1188 fiy1 = _mm_setzero_ps();
1189 fiz1 = _mm_setzero_ps();
1190 fix2 = _mm_setzero_ps();
1191 fiy2 = _mm_setzero_ps();
1192 fiz2 = _mm_setzero_ps();
1193 fix3 = _mm_setzero_ps();
1194 fiy3 = _mm_setzero_ps();
1195 fiz3 = _mm_setzero_ps();
1197 /* Start inner kernel loop */
1198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1201 /* Get j neighbor index, and coordinate index */
1203 jnrB = jjnr[jidx+1];
1204 jnrC = jjnr[jidx+2];
1205 jnrD = jjnr[jidx+3];
1206 j_coord_offsetA = DIM*jnrA;
1207 j_coord_offsetB = DIM*jnrB;
1208 j_coord_offsetC = DIM*jnrC;
1209 j_coord_offsetD = DIM*jnrD;
1211 /* load j atom coordinates */
1212 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1213 x+j_coord_offsetC,x+j_coord_offsetD,
1214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1215 &jy2,&jz2,&jx3,&jy3,&jz3);
1217 /* Calculate displacement vector */
1218 dx00 = _mm_sub_ps(ix0,jx0);
1219 dy00 = _mm_sub_ps(iy0,jy0);
1220 dz00 = _mm_sub_ps(iz0,jz0);
1221 dx11 = _mm_sub_ps(ix1,jx1);
1222 dy11 = _mm_sub_ps(iy1,jy1);
1223 dz11 = _mm_sub_ps(iz1,jz1);
1224 dx12 = _mm_sub_ps(ix1,jx2);
1225 dy12 = _mm_sub_ps(iy1,jy2);
1226 dz12 = _mm_sub_ps(iz1,jz2);
1227 dx13 = _mm_sub_ps(ix1,jx3);
1228 dy13 = _mm_sub_ps(iy1,jy3);
1229 dz13 = _mm_sub_ps(iz1,jz3);
1230 dx21 = _mm_sub_ps(ix2,jx1);
1231 dy21 = _mm_sub_ps(iy2,jy1);
1232 dz21 = _mm_sub_ps(iz2,jz1);
1233 dx22 = _mm_sub_ps(ix2,jx2);
1234 dy22 = _mm_sub_ps(iy2,jy2);
1235 dz22 = _mm_sub_ps(iz2,jz2);
1236 dx23 = _mm_sub_ps(ix2,jx3);
1237 dy23 = _mm_sub_ps(iy2,jy3);
1238 dz23 = _mm_sub_ps(iz2,jz3);
1239 dx31 = _mm_sub_ps(ix3,jx1);
1240 dy31 = _mm_sub_ps(iy3,jy1);
1241 dz31 = _mm_sub_ps(iz3,jz1);
1242 dx32 = _mm_sub_ps(ix3,jx2);
1243 dy32 = _mm_sub_ps(iy3,jy2);
1244 dz32 = _mm_sub_ps(iz3,jz2);
1245 dx33 = _mm_sub_ps(ix3,jx3);
1246 dy33 = _mm_sub_ps(iy3,jy3);
1247 dz33 = _mm_sub_ps(iz3,jz3);
1249 /* Calculate squared distance and things based on it */
1250 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1251 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1252 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1253 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1254 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1255 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1256 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1257 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1258 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1259 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1261 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1262 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1263 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1264 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1265 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1266 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1267 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1268 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1269 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1271 rinvsq00 = gmx_mm_inv_ps(rsq00);
1272 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1273 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1274 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1275 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1276 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1277 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1278 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1279 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1280 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1282 fjx0 = _mm_setzero_ps();
1283 fjy0 = _mm_setzero_ps();
1284 fjz0 = _mm_setzero_ps();
1285 fjx1 = _mm_setzero_ps();
1286 fjy1 = _mm_setzero_ps();
1287 fjz1 = _mm_setzero_ps();
1288 fjx2 = _mm_setzero_ps();
1289 fjy2 = _mm_setzero_ps();
1290 fjz2 = _mm_setzero_ps();
1291 fjx3 = _mm_setzero_ps();
1292 fjy3 = _mm_setzero_ps();
1293 fjz3 = _mm_setzero_ps();
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 /* LENNARD-JONES DISPERSION/REPULSION */
1301 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1302 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1306 /* Calculate temporary vectorial force */
1307 tx = _mm_mul_ps(fscal,dx00);
1308 ty = _mm_mul_ps(fscal,dy00);
1309 tz = _mm_mul_ps(fscal,dz00);
1311 /* Update vectorial force */
1312 fix0 = _mm_add_ps(fix0,tx);
1313 fiy0 = _mm_add_ps(fiy0,ty);
1314 fiz0 = _mm_add_ps(fiz0,tz);
1316 fjx0 = _mm_add_ps(fjx0,tx);
1317 fjy0 = _mm_add_ps(fjy0,ty);
1318 fjz0 = _mm_add_ps(fjz0,tz);
1320 /**************************
1321 * CALCULATE INTERACTIONS *
1322 **************************/
1324 /* COULOMB ELECTROSTATICS */
1325 velec = _mm_mul_ps(qq11,rinv11);
1326 felec = _mm_mul_ps(velec,rinvsq11);
1330 /* Calculate temporary vectorial force */
1331 tx = _mm_mul_ps(fscal,dx11);
1332 ty = _mm_mul_ps(fscal,dy11);
1333 tz = _mm_mul_ps(fscal,dz11);
1335 /* Update vectorial force */
1336 fix1 = _mm_add_ps(fix1,tx);
1337 fiy1 = _mm_add_ps(fiy1,ty);
1338 fiz1 = _mm_add_ps(fiz1,tz);
1340 fjx1 = _mm_add_ps(fjx1,tx);
1341 fjy1 = _mm_add_ps(fjy1,ty);
1342 fjz1 = _mm_add_ps(fjz1,tz);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 /* COULOMB ELECTROSTATICS */
1349 velec = _mm_mul_ps(qq12,rinv12);
1350 felec = _mm_mul_ps(velec,rinvsq12);
1354 /* Calculate temporary vectorial force */
1355 tx = _mm_mul_ps(fscal,dx12);
1356 ty = _mm_mul_ps(fscal,dy12);
1357 tz = _mm_mul_ps(fscal,dz12);
1359 /* Update vectorial force */
1360 fix1 = _mm_add_ps(fix1,tx);
1361 fiy1 = _mm_add_ps(fiy1,ty);
1362 fiz1 = _mm_add_ps(fiz1,tz);
1364 fjx2 = _mm_add_ps(fjx2,tx);
1365 fjy2 = _mm_add_ps(fjy2,ty);
1366 fjz2 = _mm_add_ps(fjz2,tz);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 /* COULOMB ELECTROSTATICS */
1373 velec = _mm_mul_ps(qq13,rinv13);
1374 felec = _mm_mul_ps(velec,rinvsq13);
1378 /* Calculate temporary vectorial force */
1379 tx = _mm_mul_ps(fscal,dx13);
1380 ty = _mm_mul_ps(fscal,dy13);
1381 tz = _mm_mul_ps(fscal,dz13);
1383 /* Update vectorial force */
1384 fix1 = _mm_add_ps(fix1,tx);
1385 fiy1 = _mm_add_ps(fiy1,ty);
1386 fiz1 = _mm_add_ps(fiz1,tz);
1388 fjx3 = _mm_add_ps(fjx3,tx);
1389 fjy3 = _mm_add_ps(fjy3,ty);
1390 fjz3 = _mm_add_ps(fjz3,tz);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 /* COULOMB ELECTROSTATICS */
1397 velec = _mm_mul_ps(qq21,rinv21);
1398 felec = _mm_mul_ps(velec,rinvsq21);
1402 /* Calculate temporary vectorial force */
1403 tx = _mm_mul_ps(fscal,dx21);
1404 ty = _mm_mul_ps(fscal,dy21);
1405 tz = _mm_mul_ps(fscal,dz21);
1407 /* Update vectorial force */
1408 fix2 = _mm_add_ps(fix2,tx);
1409 fiy2 = _mm_add_ps(fiy2,ty);
1410 fiz2 = _mm_add_ps(fiz2,tz);
1412 fjx1 = _mm_add_ps(fjx1,tx);
1413 fjy1 = _mm_add_ps(fjy1,ty);
1414 fjz1 = _mm_add_ps(fjz1,tz);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* COULOMB ELECTROSTATICS */
1421 velec = _mm_mul_ps(qq22,rinv22);
1422 felec = _mm_mul_ps(velec,rinvsq22);
1426 /* Calculate temporary vectorial force */
1427 tx = _mm_mul_ps(fscal,dx22);
1428 ty = _mm_mul_ps(fscal,dy22);
1429 tz = _mm_mul_ps(fscal,dz22);
1431 /* Update vectorial force */
1432 fix2 = _mm_add_ps(fix2,tx);
1433 fiy2 = _mm_add_ps(fiy2,ty);
1434 fiz2 = _mm_add_ps(fiz2,tz);
1436 fjx2 = _mm_add_ps(fjx2,tx);
1437 fjy2 = _mm_add_ps(fjy2,ty);
1438 fjz2 = _mm_add_ps(fjz2,tz);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 /* COULOMB ELECTROSTATICS */
1445 velec = _mm_mul_ps(qq23,rinv23);
1446 felec = _mm_mul_ps(velec,rinvsq23);
1450 /* Calculate temporary vectorial force */
1451 tx = _mm_mul_ps(fscal,dx23);
1452 ty = _mm_mul_ps(fscal,dy23);
1453 tz = _mm_mul_ps(fscal,dz23);
1455 /* Update vectorial force */
1456 fix2 = _mm_add_ps(fix2,tx);
1457 fiy2 = _mm_add_ps(fiy2,ty);
1458 fiz2 = _mm_add_ps(fiz2,tz);
1460 fjx3 = _mm_add_ps(fjx3,tx);
1461 fjy3 = _mm_add_ps(fjy3,ty);
1462 fjz3 = _mm_add_ps(fjz3,tz);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 /* COULOMB ELECTROSTATICS */
1469 velec = _mm_mul_ps(qq31,rinv31);
1470 felec = _mm_mul_ps(velec,rinvsq31);
1474 /* Calculate temporary vectorial force */
1475 tx = _mm_mul_ps(fscal,dx31);
1476 ty = _mm_mul_ps(fscal,dy31);
1477 tz = _mm_mul_ps(fscal,dz31);
1479 /* Update vectorial force */
1480 fix3 = _mm_add_ps(fix3,tx);
1481 fiy3 = _mm_add_ps(fiy3,ty);
1482 fiz3 = _mm_add_ps(fiz3,tz);
1484 fjx1 = _mm_add_ps(fjx1,tx);
1485 fjy1 = _mm_add_ps(fjy1,ty);
1486 fjz1 = _mm_add_ps(fjz1,tz);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 /* COULOMB ELECTROSTATICS */
1493 velec = _mm_mul_ps(qq32,rinv32);
1494 felec = _mm_mul_ps(velec,rinvsq32);
1498 /* Calculate temporary vectorial force */
1499 tx = _mm_mul_ps(fscal,dx32);
1500 ty = _mm_mul_ps(fscal,dy32);
1501 tz = _mm_mul_ps(fscal,dz32);
1503 /* Update vectorial force */
1504 fix3 = _mm_add_ps(fix3,tx);
1505 fiy3 = _mm_add_ps(fiy3,ty);
1506 fiz3 = _mm_add_ps(fiz3,tz);
1508 fjx2 = _mm_add_ps(fjx2,tx);
1509 fjy2 = _mm_add_ps(fjy2,ty);
1510 fjz2 = _mm_add_ps(fjz2,tz);
1512 /**************************
1513 * CALCULATE INTERACTIONS *
1514 **************************/
1516 /* COULOMB ELECTROSTATICS */
1517 velec = _mm_mul_ps(qq33,rinv33);
1518 felec = _mm_mul_ps(velec,rinvsq33);
1522 /* Calculate temporary vectorial force */
1523 tx = _mm_mul_ps(fscal,dx33);
1524 ty = _mm_mul_ps(fscal,dy33);
1525 tz = _mm_mul_ps(fscal,dz33);
1527 /* Update vectorial force */
1528 fix3 = _mm_add_ps(fix3,tx);
1529 fiy3 = _mm_add_ps(fiy3,ty);
1530 fiz3 = _mm_add_ps(fiz3,tz);
1532 fjx3 = _mm_add_ps(fjx3,tx);
1533 fjy3 = _mm_add_ps(fjy3,ty);
1534 fjz3 = _mm_add_ps(fjz3,tz);
1536 fjptrA = f+j_coord_offsetA;
1537 fjptrB = f+j_coord_offsetB;
1538 fjptrC = f+j_coord_offsetC;
1539 fjptrD = f+j_coord_offsetD;
1541 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1542 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1543 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1545 /* Inner loop uses 273 flops */
1548 if(jidx<j_index_end)
1551 /* Get j neighbor index, and coordinate index */
1552 jnrlistA = jjnr[jidx];
1553 jnrlistB = jjnr[jidx+1];
1554 jnrlistC = jjnr[jidx+2];
1555 jnrlistD = jjnr[jidx+3];
1556 /* Sign of each element will be negative for non-real atoms.
1557 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1558 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1560 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1561 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1562 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1563 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1564 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1565 j_coord_offsetA = DIM*jnrA;
1566 j_coord_offsetB = DIM*jnrB;
1567 j_coord_offsetC = DIM*jnrC;
1568 j_coord_offsetD = DIM*jnrD;
1570 /* load j atom coordinates */
1571 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1572 x+j_coord_offsetC,x+j_coord_offsetD,
1573 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1574 &jy2,&jz2,&jx3,&jy3,&jz3);
1576 /* Calculate displacement vector */
1577 dx00 = _mm_sub_ps(ix0,jx0);
1578 dy00 = _mm_sub_ps(iy0,jy0);
1579 dz00 = _mm_sub_ps(iz0,jz0);
1580 dx11 = _mm_sub_ps(ix1,jx1);
1581 dy11 = _mm_sub_ps(iy1,jy1);
1582 dz11 = _mm_sub_ps(iz1,jz1);
1583 dx12 = _mm_sub_ps(ix1,jx2);
1584 dy12 = _mm_sub_ps(iy1,jy2);
1585 dz12 = _mm_sub_ps(iz1,jz2);
1586 dx13 = _mm_sub_ps(ix1,jx3);
1587 dy13 = _mm_sub_ps(iy1,jy3);
1588 dz13 = _mm_sub_ps(iz1,jz3);
1589 dx21 = _mm_sub_ps(ix2,jx1);
1590 dy21 = _mm_sub_ps(iy2,jy1);
1591 dz21 = _mm_sub_ps(iz2,jz1);
1592 dx22 = _mm_sub_ps(ix2,jx2);
1593 dy22 = _mm_sub_ps(iy2,jy2);
1594 dz22 = _mm_sub_ps(iz2,jz2);
1595 dx23 = _mm_sub_ps(ix2,jx3);
1596 dy23 = _mm_sub_ps(iy2,jy3);
1597 dz23 = _mm_sub_ps(iz2,jz3);
1598 dx31 = _mm_sub_ps(ix3,jx1);
1599 dy31 = _mm_sub_ps(iy3,jy1);
1600 dz31 = _mm_sub_ps(iz3,jz1);
1601 dx32 = _mm_sub_ps(ix3,jx2);
1602 dy32 = _mm_sub_ps(iy3,jy2);
1603 dz32 = _mm_sub_ps(iz3,jz2);
1604 dx33 = _mm_sub_ps(ix3,jx3);
1605 dy33 = _mm_sub_ps(iy3,jy3);
1606 dz33 = _mm_sub_ps(iz3,jz3);
1608 /* Calculate squared distance and things based on it */
1609 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1610 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1611 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1612 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1613 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1614 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1615 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1616 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1617 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1618 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1620 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1621 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1622 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1623 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1624 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1625 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1626 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1627 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1628 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1630 rinvsq00 = gmx_mm_inv_ps(rsq00);
1631 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1632 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1633 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1634 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1635 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1636 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1637 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1638 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1639 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1641 fjx0 = _mm_setzero_ps();
1642 fjy0 = _mm_setzero_ps();
1643 fjz0 = _mm_setzero_ps();
1644 fjx1 = _mm_setzero_ps();
1645 fjy1 = _mm_setzero_ps();
1646 fjz1 = _mm_setzero_ps();
1647 fjx2 = _mm_setzero_ps();
1648 fjy2 = _mm_setzero_ps();
1649 fjz2 = _mm_setzero_ps();
1650 fjx3 = _mm_setzero_ps();
1651 fjy3 = _mm_setzero_ps();
1652 fjz3 = _mm_setzero_ps();
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 /* LENNARD-JONES DISPERSION/REPULSION */
1660 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1661 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1665 fscal = _mm_andnot_ps(dummy_mask,fscal);
1667 /* Calculate temporary vectorial force */
1668 tx = _mm_mul_ps(fscal,dx00);
1669 ty = _mm_mul_ps(fscal,dy00);
1670 tz = _mm_mul_ps(fscal,dz00);
1672 /* Update vectorial force */
1673 fix0 = _mm_add_ps(fix0,tx);
1674 fiy0 = _mm_add_ps(fiy0,ty);
1675 fiz0 = _mm_add_ps(fiz0,tz);
1677 fjx0 = _mm_add_ps(fjx0,tx);
1678 fjy0 = _mm_add_ps(fjy0,ty);
1679 fjz0 = _mm_add_ps(fjz0,tz);
1681 /**************************
1682 * CALCULATE INTERACTIONS *
1683 **************************/
1685 /* COULOMB ELECTROSTATICS */
1686 velec = _mm_mul_ps(qq11,rinv11);
1687 felec = _mm_mul_ps(velec,rinvsq11);
1691 fscal = _mm_andnot_ps(dummy_mask,fscal);
1693 /* Calculate temporary vectorial force */
1694 tx = _mm_mul_ps(fscal,dx11);
1695 ty = _mm_mul_ps(fscal,dy11);
1696 tz = _mm_mul_ps(fscal,dz11);
1698 /* Update vectorial force */
1699 fix1 = _mm_add_ps(fix1,tx);
1700 fiy1 = _mm_add_ps(fiy1,ty);
1701 fiz1 = _mm_add_ps(fiz1,tz);
1703 fjx1 = _mm_add_ps(fjx1,tx);
1704 fjy1 = _mm_add_ps(fjy1,ty);
1705 fjz1 = _mm_add_ps(fjz1,tz);
1707 /**************************
1708 * CALCULATE INTERACTIONS *
1709 **************************/
1711 /* COULOMB ELECTROSTATICS */
1712 velec = _mm_mul_ps(qq12,rinv12);
1713 felec = _mm_mul_ps(velec,rinvsq12);
1717 fscal = _mm_andnot_ps(dummy_mask,fscal);
1719 /* Calculate temporary vectorial force */
1720 tx = _mm_mul_ps(fscal,dx12);
1721 ty = _mm_mul_ps(fscal,dy12);
1722 tz = _mm_mul_ps(fscal,dz12);
1724 /* Update vectorial force */
1725 fix1 = _mm_add_ps(fix1,tx);
1726 fiy1 = _mm_add_ps(fiy1,ty);
1727 fiz1 = _mm_add_ps(fiz1,tz);
1729 fjx2 = _mm_add_ps(fjx2,tx);
1730 fjy2 = _mm_add_ps(fjy2,ty);
1731 fjz2 = _mm_add_ps(fjz2,tz);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 /* COULOMB ELECTROSTATICS */
1738 velec = _mm_mul_ps(qq13,rinv13);
1739 felec = _mm_mul_ps(velec,rinvsq13);
1743 fscal = _mm_andnot_ps(dummy_mask,fscal);
1745 /* Calculate temporary vectorial force */
1746 tx = _mm_mul_ps(fscal,dx13);
1747 ty = _mm_mul_ps(fscal,dy13);
1748 tz = _mm_mul_ps(fscal,dz13);
1750 /* Update vectorial force */
1751 fix1 = _mm_add_ps(fix1,tx);
1752 fiy1 = _mm_add_ps(fiy1,ty);
1753 fiz1 = _mm_add_ps(fiz1,tz);
1755 fjx3 = _mm_add_ps(fjx3,tx);
1756 fjy3 = _mm_add_ps(fjy3,ty);
1757 fjz3 = _mm_add_ps(fjz3,tz);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 /* COULOMB ELECTROSTATICS */
1764 velec = _mm_mul_ps(qq21,rinv21);
1765 felec = _mm_mul_ps(velec,rinvsq21);
1769 fscal = _mm_andnot_ps(dummy_mask,fscal);
1771 /* Calculate temporary vectorial force */
1772 tx = _mm_mul_ps(fscal,dx21);
1773 ty = _mm_mul_ps(fscal,dy21);
1774 tz = _mm_mul_ps(fscal,dz21);
1776 /* Update vectorial force */
1777 fix2 = _mm_add_ps(fix2,tx);
1778 fiy2 = _mm_add_ps(fiy2,ty);
1779 fiz2 = _mm_add_ps(fiz2,tz);
1781 fjx1 = _mm_add_ps(fjx1,tx);
1782 fjy1 = _mm_add_ps(fjy1,ty);
1783 fjz1 = _mm_add_ps(fjz1,tz);
1785 /**************************
1786 * CALCULATE INTERACTIONS *
1787 **************************/
1789 /* COULOMB ELECTROSTATICS */
1790 velec = _mm_mul_ps(qq22,rinv22);
1791 felec = _mm_mul_ps(velec,rinvsq22);
1795 fscal = _mm_andnot_ps(dummy_mask,fscal);
1797 /* Calculate temporary vectorial force */
1798 tx = _mm_mul_ps(fscal,dx22);
1799 ty = _mm_mul_ps(fscal,dy22);
1800 tz = _mm_mul_ps(fscal,dz22);
1802 /* Update vectorial force */
1803 fix2 = _mm_add_ps(fix2,tx);
1804 fiy2 = _mm_add_ps(fiy2,ty);
1805 fiz2 = _mm_add_ps(fiz2,tz);
1807 fjx2 = _mm_add_ps(fjx2,tx);
1808 fjy2 = _mm_add_ps(fjy2,ty);
1809 fjz2 = _mm_add_ps(fjz2,tz);
1811 /**************************
1812 * CALCULATE INTERACTIONS *
1813 **************************/
1815 /* COULOMB ELECTROSTATICS */
1816 velec = _mm_mul_ps(qq23,rinv23);
1817 felec = _mm_mul_ps(velec,rinvsq23);
1821 fscal = _mm_andnot_ps(dummy_mask,fscal);
1823 /* Calculate temporary vectorial force */
1824 tx = _mm_mul_ps(fscal,dx23);
1825 ty = _mm_mul_ps(fscal,dy23);
1826 tz = _mm_mul_ps(fscal,dz23);
1828 /* Update vectorial force */
1829 fix2 = _mm_add_ps(fix2,tx);
1830 fiy2 = _mm_add_ps(fiy2,ty);
1831 fiz2 = _mm_add_ps(fiz2,tz);
1833 fjx3 = _mm_add_ps(fjx3,tx);
1834 fjy3 = _mm_add_ps(fjy3,ty);
1835 fjz3 = _mm_add_ps(fjz3,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 /* COULOMB ELECTROSTATICS */
1842 velec = _mm_mul_ps(qq31,rinv31);
1843 felec = _mm_mul_ps(velec,rinvsq31);
1847 fscal = _mm_andnot_ps(dummy_mask,fscal);
1849 /* Calculate temporary vectorial force */
1850 tx = _mm_mul_ps(fscal,dx31);
1851 ty = _mm_mul_ps(fscal,dy31);
1852 tz = _mm_mul_ps(fscal,dz31);
1854 /* Update vectorial force */
1855 fix3 = _mm_add_ps(fix3,tx);
1856 fiy3 = _mm_add_ps(fiy3,ty);
1857 fiz3 = _mm_add_ps(fiz3,tz);
1859 fjx1 = _mm_add_ps(fjx1,tx);
1860 fjy1 = _mm_add_ps(fjy1,ty);
1861 fjz1 = _mm_add_ps(fjz1,tz);
1863 /**************************
1864 * CALCULATE INTERACTIONS *
1865 **************************/
1867 /* COULOMB ELECTROSTATICS */
1868 velec = _mm_mul_ps(qq32,rinv32);
1869 felec = _mm_mul_ps(velec,rinvsq32);
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Calculate temporary vectorial force */
1876 tx = _mm_mul_ps(fscal,dx32);
1877 ty = _mm_mul_ps(fscal,dy32);
1878 tz = _mm_mul_ps(fscal,dz32);
1880 /* Update vectorial force */
1881 fix3 = _mm_add_ps(fix3,tx);
1882 fiy3 = _mm_add_ps(fiy3,ty);
1883 fiz3 = _mm_add_ps(fiz3,tz);
1885 fjx2 = _mm_add_ps(fjx2,tx);
1886 fjy2 = _mm_add_ps(fjy2,ty);
1887 fjz2 = _mm_add_ps(fjz2,tz);
1889 /**************************
1890 * CALCULATE INTERACTIONS *
1891 **************************/
1893 /* COULOMB ELECTROSTATICS */
1894 velec = _mm_mul_ps(qq33,rinv33);
1895 felec = _mm_mul_ps(velec,rinvsq33);
1899 fscal = _mm_andnot_ps(dummy_mask,fscal);
1901 /* Calculate temporary vectorial force */
1902 tx = _mm_mul_ps(fscal,dx33);
1903 ty = _mm_mul_ps(fscal,dy33);
1904 tz = _mm_mul_ps(fscal,dz33);
1906 /* Update vectorial force */
1907 fix3 = _mm_add_ps(fix3,tx);
1908 fiy3 = _mm_add_ps(fiy3,ty);
1909 fiz3 = _mm_add_ps(fiz3,tz);
1911 fjx3 = _mm_add_ps(fjx3,tx);
1912 fjy3 = _mm_add_ps(fjy3,ty);
1913 fjz3 = _mm_add_ps(fjz3,tz);
1915 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1916 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1917 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1918 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1920 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1921 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1922 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1924 /* Inner loop uses 273 flops */
1927 /* End of innermost loop */
1929 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1930 f+i_coord_offset,fshift+i_shift_offset);
1932 /* Increment number of inner iterations */
1933 inneriter += j_index_end - j_index_start;
1935 /* Outer loop uses 24 flops */
1938 /* Increment number of outer iterations */
1941 /* Update outer/inner flops */
1943 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);