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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_single
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
97 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
115 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
116 __m128 dummy_mask,cutoff_mask;
117 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
118 __m128 one = _mm_set1_ps(1.0);
119 __m128 two = _mm_set1_ps(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_ps(fr->ic->epsfac);
132 charge = mdatoms->chargeA;
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
140 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
141 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 jq1 = _mm_set1_ps(charge[inr+1]);
145 jq2 = _mm_set1_ps(charge[inr+2]);
146 jq3 = _mm_set1_ps(charge[inr+3]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
149 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
150 qq11 = _mm_mul_ps(iq1,jq1);
151 qq12 = _mm_mul_ps(iq1,jq2);
152 qq13 = _mm_mul_ps(iq1,jq3);
153 qq21 = _mm_mul_ps(iq2,jq1);
154 qq22 = _mm_mul_ps(iq2,jq2);
155 qq23 = _mm_mul_ps(iq2,jq3);
156 qq31 = _mm_mul_ps(iq3,jq1);
157 qq32 = _mm_mul_ps(iq3,jq2);
158 qq33 = _mm_mul_ps(iq3,jq3);
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = jnrC = jnrD = 0;
170 for(iidx=0;iidx<4*DIM;iidx++)
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix0 = _mm_setzero_ps();
194 fiy0 = _mm_setzero_ps();
195 fiz0 = _mm_setzero_ps();
196 fix1 = _mm_setzero_ps();
197 fiy1 = _mm_setzero_ps();
198 fiz1 = _mm_setzero_ps();
199 fix2 = _mm_setzero_ps();
200 fiy2 = _mm_setzero_ps();
201 fiz2 = _mm_setzero_ps();
202 fix3 = _mm_setzero_ps();
203 fiy3 = _mm_setzero_ps();
204 fiz3 = _mm_setzero_ps();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_ps();
208 vvdwsum = _mm_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
214 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
224 /* load j atom coordinates */
225 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
226 x+j_coord_offsetC,x+j_coord_offsetD,
227 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
228 &jy2,&jz2,&jx3,&jy3,&jz3);
230 /* Calculate displacement vector */
231 dx00 = _mm_sub_ps(ix0,jx0);
232 dy00 = _mm_sub_ps(iy0,jy0);
233 dz00 = _mm_sub_ps(iz0,jz0);
234 dx11 = _mm_sub_ps(ix1,jx1);
235 dy11 = _mm_sub_ps(iy1,jy1);
236 dz11 = _mm_sub_ps(iz1,jz1);
237 dx12 = _mm_sub_ps(ix1,jx2);
238 dy12 = _mm_sub_ps(iy1,jy2);
239 dz12 = _mm_sub_ps(iz1,jz2);
240 dx13 = _mm_sub_ps(ix1,jx3);
241 dy13 = _mm_sub_ps(iy1,jy3);
242 dz13 = _mm_sub_ps(iz1,jz3);
243 dx21 = _mm_sub_ps(ix2,jx1);
244 dy21 = _mm_sub_ps(iy2,jy1);
245 dz21 = _mm_sub_ps(iz2,jz1);
246 dx22 = _mm_sub_ps(ix2,jx2);
247 dy22 = _mm_sub_ps(iy2,jy2);
248 dz22 = _mm_sub_ps(iz2,jz2);
249 dx23 = _mm_sub_ps(ix2,jx3);
250 dy23 = _mm_sub_ps(iy2,jy3);
251 dz23 = _mm_sub_ps(iz2,jz3);
252 dx31 = _mm_sub_ps(ix3,jx1);
253 dy31 = _mm_sub_ps(iy3,jy1);
254 dz31 = _mm_sub_ps(iz3,jz1);
255 dx32 = _mm_sub_ps(ix3,jx2);
256 dy32 = _mm_sub_ps(iy3,jy2);
257 dz32 = _mm_sub_ps(iz3,jz2);
258 dx33 = _mm_sub_ps(ix3,jx3);
259 dy33 = _mm_sub_ps(iy3,jy3);
260 dz33 = _mm_sub_ps(iz3,jz3);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
264 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
265 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
266 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
267 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
268 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
269 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
270 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
271 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
272 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
274 rinv11 = sse2_invsqrt_f(rsq11);
275 rinv12 = sse2_invsqrt_f(rsq12);
276 rinv13 = sse2_invsqrt_f(rsq13);
277 rinv21 = sse2_invsqrt_f(rsq21);
278 rinv22 = sse2_invsqrt_f(rsq22);
279 rinv23 = sse2_invsqrt_f(rsq23);
280 rinv31 = sse2_invsqrt_f(rsq31);
281 rinv32 = sse2_invsqrt_f(rsq32);
282 rinv33 = sse2_invsqrt_f(rsq33);
284 rinvsq00 = sse2_inv_f(rsq00);
285 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
286 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
287 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
288 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
289 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
290 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
291 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
292 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
293 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
295 fjx0 = _mm_setzero_ps();
296 fjy0 = _mm_setzero_ps();
297 fjz0 = _mm_setzero_ps();
298 fjx1 = _mm_setzero_ps();
299 fjy1 = _mm_setzero_ps();
300 fjz1 = _mm_setzero_ps();
301 fjx2 = _mm_setzero_ps();
302 fjy2 = _mm_setzero_ps();
303 fjz2 = _mm_setzero_ps();
304 fjx3 = _mm_setzero_ps();
305 fjy3 = _mm_setzero_ps();
306 fjz3 = _mm_setzero_ps();
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
316 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
317 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
318 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_ps(fscal,dx00);
327 ty = _mm_mul_ps(fscal,dy00);
328 tz = _mm_mul_ps(fscal,dz00);
330 /* Update vectorial force */
331 fix0 = _mm_add_ps(fix0,tx);
332 fiy0 = _mm_add_ps(fiy0,ty);
333 fiz0 = _mm_add_ps(fiz0,tz);
335 fjx0 = _mm_add_ps(fjx0,tx);
336 fjy0 = _mm_add_ps(fjy0,ty);
337 fjz0 = _mm_add_ps(fjz0,tz);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 /* COULOMB ELECTROSTATICS */
344 velec = _mm_mul_ps(qq11,rinv11);
345 felec = _mm_mul_ps(velec,rinvsq11);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_ps(fscal,dx11);
354 ty = _mm_mul_ps(fscal,dy11);
355 tz = _mm_mul_ps(fscal,dz11);
357 /* Update vectorial force */
358 fix1 = _mm_add_ps(fix1,tx);
359 fiy1 = _mm_add_ps(fiy1,ty);
360 fiz1 = _mm_add_ps(fiz1,tz);
362 fjx1 = _mm_add_ps(fjx1,tx);
363 fjy1 = _mm_add_ps(fjy1,ty);
364 fjz1 = _mm_add_ps(fjz1,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 /* COULOMB ELECTROSTATICS */
371 velec = _mm_mul_ps(qq12,rinv12);
372 felec = _mm_mul_ps(velec,rinvsq12);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm_add_ps(velecsum,velec);
379 /* Calculate temporary vectorial force */
380 tx = _mm_mul_ps(fscal,dx12);
381 ty = _mm_mul_ps(fscal,dy12);
382 tz = _mm_mul_ps(fscal,dz12);
384 /* Update vectorial force */
385 fix1 = _mm_add_ps(fix1,tx);
386 fiy1 = _mm_add_ps(fiy1,ty);
387 fiz1 = _mm_add_ps(fiz1,tz);
389 fjx2 = _mm_add_ps(fjx2,tx);
390 fjy2 = _mm_add_ps(fjy2,ty);
391 fjz2 = _mm_add_ps(fjz2,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* COULOMB ELECTROSTATICS */
398 velec = _mm_mul_ps(qq13,rinv13);
399 felec = _mm_mul_ps(velec,rinvsq13);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _mm_add_ps(velecsum,velec);
406 /* Calculate temporary vectorial force */
407 tx = _mm_mul_ps(fscal,dx13);
408 ty = _mm_mul_ps(fscal,dy13);
409 tz = _mm_mul_ps(fscal,dz13);
411 /* Update vectorial force */
412 fix1 = _mm_add_ps(fix1,tx);
413 fiy1 = _mm_add_ps(fiy1,ty);
414 fiz1 = _mm_add_ps(fiz1,tz);
416 fjx3 = _mm_add_ps(fjx3,tx);
417 fjy3 = _mm_add_ps(fjy3,ty);
418 fjz3 = _mm_add_ps(fjz3,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _mm_mul_ps(qq21,rinv21);
426 felec = _mm_mul_ps(velec,rinvsq21);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm_add_ps(velecsum,velec);
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_ps(fscal,dx21);
435 ty = _mm_mul_ps(fscal,dy21);
436 tz = _mm_mul_ps(fscal,dz21);
438 /* Update vectorial force */
439 fix2 = _mm_add_ps(fix2,tx);
440 fiy2 = _mm_add_ps(fiy2,ty);
441 fiz2 = _mm_add_ps(fiz2,tz);
443 fjx1 = _mm_add_ps(fjx1,tx);
444 fjy1 = _mm_add_ps(fjy1,ty);
445 fjz1 = _mm_add_ps(fjz1,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 /* COULOMB ELECTROSTATICS */
452 velec = _mm_mul_ps(qq22,rinv22);
453 felec = _mm_mul_ps(velec,rinvsq22);
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velecsum = _mm_add_ps(velecsum,velec);
460 /* Calculate temporary vectorial force */
461 tx = _mm_mul_ps(fscal,dx22);
462 ty = _mm_mul_ps(fscal,dy22);
463 tz = _mm_mul_ps(fscal,dz22);
465 /* Update vectorial force */
466 fix2 = _mm_add_ps(fix2,tx);
467 fiy2 = _mm_add_ps(fiy2,ty);
468 fiz2 = _mm_add_ps(fiz2,tz);
470 fjx2 = _mm_add_ps(fjx2,tx);
471 fjy2 = _mm_add_ps(fjy2,ty);
472 fjz2 = _mm_add_ps(fjz2,tz);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 /* COULOMB ELECTROSTATICS */
479 velec = _mm_mul_ps(qq23,rinv23);
480 felec = _mm_mul_ps(velec,rinvsq23);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_ps(velecsum,velec);
487 /* Calculate temporary vectorial force */
488 tx = _mm_mul_ps(fscal,dx23);
489 ty = _mm_mul_ps(fscal,dy23);
490 tz = _mm_mul_ps(fscal,dz23);
492 /* Update vectorial force */
493 fix2 = _mm_add_ps(fix2,tx);
494 fiy2 = _mm_add_ps(fiy2,ty);
495 fiz2 = _mm_add_ps(fiz2,tz);
497 fjx3 = _mm_add_ps(fjx3,tx);
498 fjy3 = _mm_add_ps(fjy3,ty);
499 fjz3 = _mm_add_ps(fjz3,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 /* COULOMB ELECTROSTATICS */
506 velec = _mm_mul_ps(qq31,rinv31);
507 felec = _mm_mul_ps(velec,rinvsq31);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velecsum = _mm_add_ps(velecsum,velec);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_ps(fscal,dx31);
516 ty = _mm_mul_ps(fscal,dy31);
517 tz = _mm_mul_ps(fscal,dz31);
519 /* Update vectorial force */
520 fix3 = _mm_add_ps(fix3,tx);
521 fiy3 = _mm_add_ps(fiy3,ty);
522 fiz3 = _mm_add_ps(fiz3,tz);
524 fjx1 = _mm_add_ps(fjx1,tx);
525 fjy1 = _mm_add_ps(fjy1,ty);
526 fjz1 = _mm_add_ps(fjz1,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 /* COULOMB ELECTROSTATICS */
533 velec = _mm_mul_ps(qq32,rinv32);
534 felec = _mm_mul_ps(velec,rinvsq32);
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm_add_ps(velecsum,velec);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx32);
543 ty = _mm_mul_ps(fscal,dy32);
544 tz = _mm_mul_ps(fscal,dz32);
546 /* Update vectorial force */
547 fix3 = _mm_add_ps(fix3,tx);
548 fiy3 = _mm_add_ps(fiy3,ty);
549 fiz3 = _mm_add_ps(fiz3,tz);
551 fjx2 = _mm_add_ps(fjx2,tx);
552 fjy2 = _mm_add_ps(fjy2,ty);
553 fjz2 = _mm_add_ps(fjz2,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 /* COULOMB ELECTROSTATICS */
560 velec = _mm_mul_ps(qq33,rinv33);
561 felec = _mm_mul_ps(velec,rinvsq33);
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velecsum = _mm_add_ps(velecsum,velec);
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_ps(fscal,dx33);
570 ty = _mm_mul_ps(fscal,dy33);
571 tz = _mm_mul_ps(fscal,dz33);
573 /* Update vectorial force */
574 fix3 = _mm_add_ps(fix3,tx);
575 fiy3 = _mm_add_ps(fiy3,ty);
576 fiz3 = _mm_add_ps(fiz3,tz);
578 fjx3 = _mm_add_ps(fjx3,tx);
579 fjy3 = _mm_add_ps(fjy3,ty);
580 fjz3 = _mm_add_ps(fjz3,tz);
582 fjptrA = f+j_coord_offsetA;
583 fjptrB = f+j_coord_offsetB;
584 fjptrC = f+j_coord_offsetC;
585 fjptrD = f+j_coord_offsetD;
587 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
588 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
589 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
591 /* Inner loop uses 287 flops */
597 /* Get j neighbor index, and coordinate index */
598 jnrlistA = jjnr[jidx];
599 jnrlistB = jjnr[jidx+1];
600 jnrlistC = jjnr[jidx+2];
601 jnrlistD = jjnr[jidx+3];
602 /* Sign of each element will be negative for non-real atoms.
603 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
604 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
606 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
607 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
608 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
609 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
610 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
611 j_coord_offsetA = DIM*jnrA;
612 j_coord_offsetB = DIM*jnrB;
613 j_coord_offsetC = DIM*jnrC;
614 j_coord_offsetD = DIM*jnrD;
616 /* load j atom coordinates */
617 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
618 x+j_coord_offsetC,x+j_coord_offsetD,
619 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
620 &jy2,&jz2,&jx3,&jy3,&jz3);
622 /* Calculate displacement vector */
623 dx00 = _mm_sub_ps(ix0,jx0);
624 dy00 = _mm_sub_ps(iy0,jy0);
625 dz00 = _mm_sub_ps(iz0,jz0);
626 dx11 = _mm_sub_ps(ix1,jx1);
627 dy11 = _mm_sub_ps(iy1,jy1);
628 dz11 = _mm_sub_ps(iz1,jz1);
629 dx12 = _mm_sub_ps(ix1,jx2);
630 dy12 = _mm_sub_ps(iy1,jy2);
631 dz12 = _mm_sub_ps(iz1,jz2);
632 dx13 = _mm_sub_ps(ix1,jx3);
633 dy13 = _mm_sub_ps(iy1,jy3);
634 dz13 = _mm_sub_ps(iz1,jz3);
635 dx21 = _mm_sub_ps(ix2,jx1);
636 dy21 = _mm_sub_ps(iy2,jy1);
637 dz21 = _mm_sub_ps(iz2,jz1);
638 dx22 = _mm_sub_ps(ix2,jx2);
639 dy22 = _mm_sub_ps(iy2,jy2);
640 dz22 = _mm_sub_ps(iz2,jz2);
641 dx23 = _mm_sub_ps(ix2,jx3);
642 dy23 = _mm_sub_ps(iy2,jy3);
643 dz23 = _mm_sub_ps(iz2,jz3);
644 dx31 = _mm_sub_ps(ix3,jx1);
645 dy31 = _mm_sub_ps(iy3,jy1);
646 dz31 = _mm_sub_ps(iz3,jz1);
647 dx32 = _mm_sub_ps(ix3,jx2);
648 dy32 = _mm_sub_ps(iy3,jy2);
649 dz32 = _mm_sub_ps(iz3,jz2);
650 dx33 = _mm_sub_ps(ix3,jx3);
651 dy33 = _mm_sub_ps(iy3,jy3);
652 dz33 = _mm_sub_ps(iz3,jz3);
654 /* Calculate squared distance and things based on it */
655 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
656 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
657 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
658 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
659 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
660 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
661 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
662 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
663 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
664 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
666 rinv11 = sse2_invsqrt_f(rsq11);
667 rinv12 = sse2_invsqrt_f(rsq12);
668 rinv13 = sse2_invsqrt_f(rsq13);
669 rinv21 = sse2_invsqrt_f(rsq21);
670 rinv22 = sse2_invsqrt_f(rsq22);
671 rinv23 = sse2_invsqrt_f(rsq23);
672 rinv31 = sse2_invsqrt_f(rsq31);
673 rinv32 = sse2_invsqrt_f(rsq32);
674 rinv33 = sse2_invsqrt_f(rsq33);
676 rinvsq00 = sse2_inv_f(rsq00);
677 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
678 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
679 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
680 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
681 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
682 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
683 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
684 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
685 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
687 fjx0 = _mm_setzero_ps();
688 fjy0 = _mm_setzero_ps();
689 fjz0 = _mm_setzero_ps();
690 fjx1 = _mm_setzero_ps();
691 fjy1 = _mm_setzero_ps();
692 fjz1 = _mm_setzero_ps();
693 fjx2 = _mm_setzero_ps();
694 fjy2 = _mm_setzero_ps();
695 fjz2 = _mm_setzero_ps();
696 fjx3 = _mm_setzero_ps();
697 fjy3 = _mm_setzero_ps();
698 fjz3 = _mm_setzero_ps();
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 /* LENNARD-JONES DISPERSION/REPULSION */
706 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
707 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
708 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
709 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
710 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
712 /* Update potential sum for this i atom from the interaction with this j atom. */
713 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
714 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
718 fscal = _mm_andnot_ps(dummy_mask,fscal);
720 /* Calculate temporary vectorial force */
721 tx = _mm_mul_ps(fscal,dx00);
722 ty = _mm_mul_ps(fscal,dy00);
723 tz = _mm_mul_ps(fscal,dz00);
725 /* Update vectorial force */
726 fix0 = _mm_add_ps(fix0,tx);
727 fiy0 = _mm_add_ps(fiy0,ty);
728 fiz0 = _mm_add_ps(fiz0,tz);
730 fjx0 = _mm_add_ps(fjx0,tx);
731 fjy0 = _mm_add_ps(fjy0,ty);
732 fjz0 = _mm_add_ps(fjz0,tz);
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
738 /* COULOMB ELECTROSTATICS */
739 velec = _mm_mul_ps(qq11,rinv11);
740 felec = _mm_mul_ps(velec,rinvsq11);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm_andnot_ps(dummy_mask,velec);
744 velecsum = _mm_add_ps(velecsum,velec);
748 fscal = _mm_andnot_ps(dummy_mask,fscal);
750 /* Calculate temporary vectorial force */
751 tx = _mm_mul_ps(fscal,dx11);
752 ty = _mm_mul_ps(fscal,dy11);
753 tz = _mm_mul_ps(fscal,dz11);
755 /* Update vectorial force */
756 fix1 = _mm_add_ps(fix1,tx);
757 fiy1 = _mm_add_ps(fiy1,ty);
758 fiz1 = _mm_add_ps(fiz1,tz);
760 fjx1 = _mm_add_ps(fjx1,tx);
761 fjy1 = _mm_add_ps(fjy1,ty);
762 fjz1 = _mm_add_ps(fjz1,tz);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 /* COULOMB ELECTROSTATICS */
769 velec = _mm_mul_ps(qq12,rinv12);
770 felec = _mm_mul_ps(velec,rinvsq12);
772 /* Update potential sum for this i atom from the interaction with this j atom. */
773 velec = _mm_andnot_ps(dummy_mask,velec);
774 velecsum = _mm_add_ps(velecsum,velec);
778 fscal = _mm_andnot_ps(dummy_mask,fscal);
780 /* Calculate temporary vectorial force */
781 tx = _mm_mul_ps(fscal,dx12);
782 ty = _mm_mul_ps(fscal,dy12);
783 tz = _mm_mul_ps(fscal,dz12);
785 /* Update vectorial force */
786 fix1 = _mm_add_ps(fix1,tx);
787 fiy1 = _mm_add_ps(fiy1,ty);
788 fiz1 = _mm_add_ps(fiz1,tz);
790 fjx2 = _mm_add_ps(fjx2,tx);
791 fjy2 = _mm_add_ps(fjy2,ty);
792 fjz2 = _mm_add_ps(fjz2,tz);
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 /* COULOMB ELECTROSTATICS */
799 velec = _mm_mul_ps(qq13,rinv13);
800 felec = _mm_mul_ps(velec,rinvsq13);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_andnot_ps(dummy_mask,velec);
804 velecsum = _mm_add_ps(velecsum,velec);
808 fscal = _mm_andnot_ps(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm_mul_ps(fscal,dx13);
812 ty = _mm_mul_ps(fscal,dy13);
813 tz = _mm_mul_ps(fscal,dz13);
815 /* Update vectorial force */
816 fix1 = _mm_add_ps(fix1,tx);
817 fiy1 = _mm_add_ps(fiy1,ty);
818 fiz1 = _mm_add_ps(fiz1,tz);
820 fjx3 = _mm_add_ps(fjx3,tx);
821 fjy3 = _mm_add_ps(fjy3,ty);
822 fjz3 = _mm_add_ps(fjz3,tz);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 /* COULOMB ELECTROSTATICS */
829 velec = _mm_mul_ps(qq21,rinv21);
830 felec = _mm_mul_ps(velec,rinvsq21);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_andnot_ps(dummy_mask,velec);
834 velecsum = _mm_add_ps(velecsum,velec);
838 fscal = _mm_andnot_ps(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm_mul_ps(fscal,dx21);
842 ty = _mm_mul_ps(fscal,dy21);
843 tz = _mm_mul_ps(fscal,dz21);
845 /* Update vectorial force */
846 fix2 = _mm_add_ps(fix2,tx);
847 fiy2 = _mm_add_ps(fiy2,ty);
848 fiz2 = _mm_add_ps(fiz2,tz);
850 fjx1 = _mm_add_ps(fjx1,tx);
851 fjy1 = _mm_add_ps(fjy1,ty);
852 fjz1 = _mm_add_ps(fjz1,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* COULOMB ELECTROSTATICS */
859 velec = _mm_mul_ps(qq22,rinv22);
860 felec = _mm_mul_ps(velec,rinvsq22);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_andnot_ps(dummy_mask,velec);
864 velecsum = _mm_add_ps(velecsum,velec);
868 fscal = _mm_andnot_ps(dummy_mask,fscal);
870 /* Calculate temporary vectorial force */
871 tx = _mm_mul_ps(fscal,dx22);
872 ty = _mm_mul_ps(fscal,dy22);
873 tz = _mm_mul_ps(fscal,dz22);
875 /* Update vectorial force */
876 fix2 = _mm_add_ps(fix2,tx);
877 fiy2 = _mm_add_ps(fiy2,ty);
878 fiz2 = _mm_add_ps(fiz2,tz);
880 fjx2 = _mm_add_ps(fjx2,tx);
881 fjy2 = _mm_add_ps(fjy2,ty);
882 fjz2 = _mm_add_ps(fjz2,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 /* COULOMB ELECTROSTATICS */
889 velec = _mm_mul_ps(qq23,rinv23);
890 felec = _mm_mul_ps(velec,rinvsq23);
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 velec = _mm_andnot_ps(dummy_mask,velec);
894 velecsum = _mm_add_ps(velecsum,velec);
898 fscal = _mm_andnot_ps(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_ps(fscal,dx23);
902 ty = _mm_mul_ps(fscal,dy23);
903 tz = _mm_mul_ps(fscal,dz23);
905 /* Update vectorial force */
906 fix2 = _mm_add_ps(fix2,tx);
907 fiy2 = _mm_add_ps(fiy2,ty);
908 fiz2 = _mm_add_ps(fiz2,tz);
910 fjx3 = _mm_add_ps(fjx3,tx);
911 fjy3 = _mm_add_ps(fjy3,ty);
912 fjz3 = _mm_add_ps(fjz3,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 /* COULOMB ELECTROSTATICS */
919 velec = _mm_mul_ps(qq31,rinv31);
920 felec = _mm_mul_ps(velec,rinvsq31);
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm_andnot_ps(dummy_mask,velec);
924 velecsum = _mm_add_ps(velecsum,velec);
928 fscal = _mm_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm_mul_ps(fscal,dx31);
932 ty = _mm_mul_ps(fscal,dy31);
933 tz = _mm_mul_ps(fscal,dz31);
935 /* Update vectorial force */
936 fix3 = _mm_add_ps(fix3,tx);
937 fiy3 = _mm_add_ps(fiy3,ty);
938 fiz3 = _mm_add_ps(fiz3,tz);
940 fjx1 = _mm_add_ps(fjx1,tx);
941 fjy1 = _mm_add_ps(fjy1,ty);
942 fjz1 = _mm_add_ps(fjz1,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 /* COULOMB ELECTROSTATICS */
949 velec = _mm_mul_ps(qq32,rinv32);
950 felec = _mm_mul_ps(velec,rinvsq32);
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm_andnot_ps(dummy_mask,velec);
954 velecsum = _mm_add_ps(velecsum,velec);
958 fscal = _mm_andnot_ps(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm_mul_ps(fscal,dx32);
962 ty = _mm_mul_ps(fscal,dy32);
963 tz = _mm_mul_ps(fscal,dz32);
965 /* Update vectorial force */
966 fix3 = _mm_add_ps(fix3,tx);
967 fiy3 = _mm_add_ps(fiy3,ty);
968 fiz3 = _mm_add_ps(fiz3,tz);
970 fjx2 = _mm_add_ps(fjx2,tx);
971 fjy2 = _mm_add_ps(fjy2,ty);
972 fjz2 = _mm_add_ps(fjz2,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 /* COULOMB ELECTROSTATICS */
979 velec = _mm_mul_ps(qq33,rinv33);
980 felec = _mm_mul_ps(velec,rinvsq33);
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_andnot_ps(dummy_mask,velec);
984 velecsum = _mm_add_ps(velecsum,velec);
988 fscal = _mm_andnot_ps(dummy_mask,fscal);
990 /* Calculate temporary vectorial force */
991 tx = _mm_mul_ps(fscal,dx33);
992 ty = _mm_mul_ps(fscal,dy33);
993 tz = _mm_mul_ps(fscal,dz33);
995 /* Update vectorial force */
996 fix3 = _mm_add_ps(fix3,tx);
997 fiy3 = _mm_add_ps(fiy3,ty);
998 fiz3 = _mm_add_ps(fiz3,tz);
1000 fjx3 = _mm_add_ps(fjx3,tx);
1001 fjy3 = _mm_add_ps(fjy3,ty);
1002 fjz3 = _mm_add_ps(fjz3,tz);
1004 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1005 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1006 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1007 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1009 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1010 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1011 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1013 /* Inner loop uses 287 flops */
1016 /* End of innermost loop */
1018 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1019 f+i_coord_offset,fshift+i_shift_offset);
1022 /* Update potential energies */
1023 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1024 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1026 /* Increment number of inner iterations */
1027 inneriter += j_index_end - j_index_start;
1029 /* Outer loop uses 26 flops */
1032 /* Increment number of outer iterations */
1035 /* Update outer/inner flops */
1037 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
1040 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1041 * Electrostatics interaction: Coulomb
1042 * VdW interaction: LennardJones
1043 * Geometry: Water4-Water4
1044 * Calculate force/pot: Force
1047 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1048 (t_nblist * gmx_restrict nlist,
1049 rvec * gmx_restrict xx,
1050 rvec * gmx_restrict ff,
1051 struct t_forcerec * gmx_restrict fr,
1052 t_mdatoms * gmx_restrict mdatoms,
1053 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1054 t_nrnb * gmx_restrict nrnb)
1056 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1057 * just 0 for non-waters.
1058 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1059 * jnr indices corresponding to data put in the four positions in the SIMD register.
1061 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1062 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1063 int jnrA,jnrB,jnrC,jnrD;
1064 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1065 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1066 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1067 real rcutoff_scalar;
1068 real *shiftvec,*fshift,*x,*f;
1069 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1070 real scratch[4*DIM];
1071 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1073 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1075 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1077 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1079 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1080 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1081 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1082 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1083 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1084 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1085 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1086 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1087 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1088 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1089 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1090 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1091 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1092 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1093 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1094 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1095 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1096 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1097 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1098 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1101 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1104 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1105 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1106 __m128 dummy_mask,cutoff_mask;
1107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1108 __m128 one = _mm_set1_ps(1.0);
1109 __m128 two = _mm_set1_ps(2.0);
1115 jindex = nlist->jindex;
1117 shiftidx = nlist->shift;
1119 shiftvec = fr->shift_vec[0];
1120 fshift = fr->fshift[0];
1121 facel = _mm_set1_ps(fr->ic->epsfac);
1122 charge = mdatoms->chargeA;
1123 nvdwtype = fr->ntype;
1124 vdwparam = fr->nbfp;
1125 vdwtype = mdatoms->typeA;
1127 /* Setup water-specific parameters */
1128 inr = nlist->iinr[0];
1129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1131 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1134 jq1 = _mm_set1_ps(charge[inr+1]);
1135 jq2 = _mm_set1_ps(charge[inr+2]);
1136 jq3 = _mm_set1_ps(charge[inr+3]);
1137 vdwjidx0A = 2*vdwtype[inr+0];
1138 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1139 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1140 qq11 = _mm_mul_ps(iq1,jq1);
1141 qq12 = _mm_mul_ps(iq1,jq2);
1142 qq13 = _mm_mul_ps(iq1,jq3);
1143 qq21 = _mm_mul_ps(iq2,jq1);
1144 qq22 = _mm_mul_ps(iq2,jq2);
1145 qq23 = _mm_mul_ps(iq2,jq3);
1146 qq31 = _mm_mul_ps(iq3,jq1);
1147 qq32 = _mm_mul_ps(iq3,jq2);
1148 qq33 = _mm_mul_ps(iq3,jq3);
1150 /* Avoid stupid compiler warnings */
1151 jnrA = jnrB = jnrC = jnrD = 0;
1152 j_coord_offsetA = 0;
1153 j_coord_offsetB = 0;
1154 j_coord_offsetC = 0;
1155 j_coord_offsetD = 0;
1160 for(iidx=0;iidx<4*DIM;iidx++)
1162 scratch[iidx] = 0.0;
1165 /* Start outer loop over neighborlists */
1166 for(iidx=0; iidx<nri; iidx++)
1168 /* Load shift vector for this list */
1169 i_shift_offset = DIM*shiftidx[iidx];
1171 /* Load limits for loop over neighbors */
1172 j_index_start = jindex[iidx];
1173 j_index_end = jindex[iidx+1];
1175 /* Get outer coordinate index */
1177 i_coord_offset = DIM*inr;
1179 /* Load i particle coords and add shift vector */
1180 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1183 fix0 = _mm_setzero_ps();
1184 fiy0 = _mm_setzero_ps();
1185 fiz0 = _mm_setzero_ps();
1186 fix1 = _mm_setzero_ps();
1187 fiy1 = _mm_setzero_ps();
1188 fiz1 = _mm_setzero_ps();
1189 fix2 = _mm_setzero_ps();
1190 fiy2 = _mm_setzero_ps();
1191 fiz2 = _mm_setzero_ps();
1192 fix3 = _mm_setzero_ps();
1193 fiy3 = _mm_setzero_ps();
1194 fiz3 = _mm_setzero_ps();
1196 /* Start inner kernel loop */
1197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1200 /* Get j neighbor index, and coordinate index */
1202 jnrB = jjnr[jidx+1];
1203 jnrC = jjnr[jidx+2];
1204 jnrD = jjnr[jidx+3];
1205 j_coord_offsetA = DIM*jnrA;
1206 j_coord_offsetB = DIM*jnrB;
1207 j_coord_offsetC = DIM*jnrC;
1208 j_coord_offsetD = DIM*jnrD;
1210 /* load j atom coordinates */
1211 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1212 x+j_coord_offsetC,x+j_coord_offsetD,
1213 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1214 &jy2,&jz2,&jx3,&jy3,&jz3);
1216 /* Calculate displacement vector */
1217 dx00 = _mm_sub_ps(ix0,jx0);
1218 dy00 = _mm_sub_ps(iy0,jy0);
1219 dz00 = _mm_sub_ps(iz0,jz0);
1220 dx11 = _mm_sub_ps(ix1,jx1);
1221 dy11 = _mm_sub_ps(iy1,jy1);
1222 dz11 = _mm_sub_ps(iz1,jz1);
1223 dx12 = _mm_sub_ps(ix1,jx2);
1224 dy12 = _mm_sub_ps(iy1,jy2);
1225 dz12 = _mm_sub_ps(iz1,jz2);
1226 dx13 = _mm_sub_ps(ix1,jx3);
1227 dy13 = _mm_sub_ps(iy1,jy3);
1228 dz13 = _mm_sub_ps(iz1,jz3);
1229 dx21 = _mm_sub_ps(ix2,jx1);
1230 dy21 = _mm_sub_ps(iy2,jy1);
1231 dz21 = _mm_sub_ps(iz2,jz1);
1232 dx22 = _mm_sub_ps(ix2,jx2);
1233 dy22 = _mm_sub_ps(iy2,jy2);
1234 dz22 = _mm_sub_ps(iz2,jz2);
1235 dx23 = _mm_sub_ps(ix2,jx3);
1236 dy23 = _mm_sub_ps(iy2,jy3);
1237 dz23 = _mm_sub_ps(iz2,jz3);
1238 dx31 = _mm_sub_ps(ix3,jx1);
1239 dy31 = _mm_sub_ps(iy3,jy1);
1240 dz31 = _mm_sub_ps(iz3,jz1);
1241 dx32 = _mm_sub_ps(ix3,jx2);
1242 dy32 = _mm_sub_ps(iy3,jy2);
1243 dz32 = _mm_sub_ps(iz3,jz2);
1244 dx33 = _mm_sub_ps(ix3,jx3);
1245 dy33 = _mm_sub_ps(iy3,jy3);
1246 dz33 = _mm_sub_ps(iz3,jz3);
1248 /* Calculate squared distance and things based on it */
1249 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1250 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1251 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1252 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1253 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1254 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1255 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1256 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1257 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1258 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1260 rinv11 = sse2_invsqrt_f(rsq11);
1261 rinv12 = sse2_invsqrt_f(rsq12);
1262 rinv13 = sse2_invsqrt_f(rsq13);
1263 rinv21 = sse2_invsqrt_f(rsq21);
1264 rinv22 = sse2_invsqrt_f(rsq22);
1265 rinv23 = sse2_invsqrt_f(rsq23);
1266 rinv31 = sse2_invsqrt_f(rsq31);
1267 rinv32 = sse2_invsqrt_f(rsq32);
1268 rinv33 = sse2_invsqrt_f(rsq33);
1270 rinvsq00 = sse2_inv_f(rsq00);
1271 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1272 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1273 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1274 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1275 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1276 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1277 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1278 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1279 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1281 fjx0 = _mm_setzero_ps();
1282 fjy0 = _mm_setzero_ps();
1283 fjz0 = _mm_setzero_ps();
1284 fjx1 = _mm_setzero_ps();
1285 fjy1 = _mm_setzero_ps();
1286 fjz1 = _mm_setzero_ps();
1287 fjx2 = _mm_setzero_ps();
1288 fjy2 = _mm_setzero_ps();
1289 fjz2 = _mm_setzero_ps();
1290 fjx3 = _mm_setzero_ps();
1291 fjy3 = _mm_setzero_ps();
1292 fjz3 = _mm_setzero_ps();
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 /* LENNARD-JONES DISPERSION/REPULSION */
1300 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1301 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1305 /* Calculate temporary vectorial force */
1306 tx = _mm_mul_ps(fscal,dx00);
1307 ty = _mm_mul_ps(fscal,dy00);
1308 tz = _mm_mul_ps(fscal,dz00);
1310 /* Update vectorial force */
1311 fix0 = _mm_add_ps(fix0,tx);
1312 fiy0 = _mm_add_ps(fiy0,ty);
1313 fiz0 = _mm_add_ps(fiz0,tz);
1315 fjx0 = _mm_add_ps(fjx0,tx);
1316 fjy0 = _mm_add_ps(fjy0,ty);
1317 fjz0 = _mm_add_ps(fjz0,tz);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* COULOMB ELECTROSTATICS */
1324 velec = _mm_mul_ps(qq11,rinv11);
1325 felec = _mm_mul_ps(velec,rinvsq11);
1329 /* Calculate temporary vectorial force */
1330 tx = _mm_mul_ps(fscal,dx11);
1331 ty = _mm_mul_ps(fscal,dy11);
1332 tz = _mm_mul_ps(fscal,dz11);
1334 /* Update vectorial force */
1335 fix1 = _mm_add_ps(fix1,tx);
1336 fiy1 = _mm_add_ps(fiy1,ty);
1337 fiz1 = _mm_add_ps(fiz1,tz);
1339 fjx1 = _mm_add_ps(fjx1,tx);
1340 fjy1 = _mm_add_ps(fjy1,ty);
1341 fjz1 = _mm_add_ps(fjz1,tz);
1343 /**************************
1344 * CALCULATE INTERACTIONS *
1345 **************************/
1347 /* COULOMB ELECTROSTATICS */
1348 velec = _mm_mul_ps(qq12,rinv12);
1349 felec = _mm_mul_ps(velec,rinvsq12);
1353 /* Calculate temporary vectorial force */
1354 tx = _mm_mul_ps(fscal,dx12);
1355 ty = _mm_mul_ps(fscal,dy12);
1356 tz = _mm_mul_ps(fscal,dz12);
1358 /* Update vectorial force */
1359 fix1 = _mm_add_ps(fix1,tx);
1360 fiy1 = _mm_add_ps(fiy1,ty);
1361 fiz1 = _mm_add_ps(fiz1,tz);
1363 fjx2 = _mm_add_ps(fjx2,tx);
1364 fjy2 = _mm_add_ps(fjy2,ty);
1365 fjz2 = _mm_add_ps(fjz2,tz);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* COULOMB ELECTROSTATICS */
1372 velec = _mm_mul_ps(qq13,rinv13);
1373 felec = _mm_mul_ps(velec,rinvsq13);
1377 /* Calculate temporary vectorial force */
1378 tx = _mm_mul_ps(fscal,dx13);
1379 ty = _mm_mul_ps(fscal,dy13);
1380 tz = _mm_mul_ps(fscal,dz13);
1382 /* Update vectorial force */
1383 fix1 = _mm_add_ps(fix1,tx);
1384 fiy1 = _mm_add_ps(fiy1,ty);
1385 fiz1 = _mm_add_ps(fiz1,tz);
1387 fjx3 = _mm_add_ps(fjx3,tx);
1388 fjy3 = _mm_add_ps(fjy3,ty);
1389 fjz3 = _mm_add_ps(fjz3,tz);
1391 /**************************
1392 * CALCULATE INTERACTIONS *
1393 **************************/
1395 /* COULOMB ELECTROSTATICS */
1396 velec = _mm_mul_ps(qq21,rinv21);
1397 felec = _mm_mul_ps(velec,rinvsq21);
1401 /* Calculate temporary vectorial force */
1402 tx = _mm_mul_ps(fscal,dx21);
1403 ty = _mm_mul_ps(fscal,dy21);
1404 tz = _mm_mul_ps(fscal,dz21);
1406 /* Update vectorial force */
1407 fix2 = _mm_add_ps(fix2,tx);
1408 fiy2 = _mm_add_ps(fiy2,ty);
1409 fiz2 = _mm_add_ps(fiz2,tz);
1411 fjx1 = _mm_add_ps(fjx1,tx);
1412 fjy1 = _mm_add_ps(fjy1,ty);
1413 fjz1 = _mm_add_ps(fjz1,tz);
1415 /**************************
1416 * CALCULATE INTERACTIONS *
1417 **************************/
1419 /* COULOMB ELECTROSTATICS */
1420 velec = _mm_mul_ps(qq22,rinv22);
1421 felec = _mm_mul_ps(velec,rinvsq22);
1425 /* Calculate temporary vectorial force */
1426 tx = _mm_mul_ps(fscal,dx22);
1427 ty = _mm_mul_ps(fscal,dy22);
1428 tz = _mm_mul_ps(fscal,dz22);
1430 /* Update vectorial force */
1431 fix2 = _mm_add_ps(fix2,tx);
1432 fiy2 = _mm_add_ps(fiy2,ty);
1433 fiz2 = _mm_add_ps(fiz2,tz);
1435 fjx2 = _mm_add_ps(fjx2,tx);
1436 fjy2 = _mm_add_ps(fjy2,ty);
1437 fjz2 = _mm_add_ps(fjz2,tz);
1439 /**************************
1440 * CALCULATE INTERACTIONS *
1441 **************************/
1443 /* COULOMB ELECTROSTATICS */
1444 velec = _mm_mul_ps(qq23,rinv23);
1445 felec = _mm_mul_ps(velec,rinvsq23);
1449 /* Calculate temporary vectorial force */
1450 tx = _mm_mul_ps(fscal,dx23);
1451 ty = _mm_mul_ps(fscal,dy23);
1452 tz = _mm_mul_ps(fscal,dz23);
1454 /* Update vectorial force */
1455 fix2 = _mm_add_ps(fix2,tx);
1456 fiy2 = _mm_add_ps(fiy2,ty);
1457 fiz2 = _mm_add_ps(fiz2,tz);
1459 fjx3 = _mm_add_ps(fjx3,tx);
1460 fjy3 = _mm_add_ps(fjy3,ty);
1461 fjz3 = _mm_add_ps(fjz3,tz);
1463 /**************************
1464 * CALCULATE INTERACTIONS *
1465 **************************/
1467 /* COULOMB ELECTROSTATICS */
1468 velec = _mm_mul_ps(qq31,rinv31);
1469 felec = _mm_mul_ps(velec,rinvsq31);
1473 /* Calculate temporary vectorial force */
1474 tx = _mm_mul_ps(fscal,dx31);
1475 ty = _mm_mul_ps(fscal,dy31);
1476 tz = _mm_mul_ps(fscal,dz31);
1478 /* Update vectorial force */
1479 fix3 = _mm_add_ps(fix3,tx);
1480 fiy3 = _mm_add_ps(fiy3,ty);
1481 fiz3 = _mm_add_ps(fiz3,tz);
1483 fjx1 = _mm_add_ps(fjx1,tx);
1484 fjy1 = _mm_add_ps(fjy1,ty);
1485 fjz1 = _mm_add_ps(fjz1,tz);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 /* COULOMB ELECTROSTATICS */
1492 velec = _mm_mul_ps(qq32,rinv32);
1493 felec = _mm_mul_ps(velec,rinvsq32);
1497 /* Calculate temporary vectorial force */
1498 tx = _mm_mul_ps(fscal,dx32);
1499 ty = _mm_mul_ps(fscal,dy32);
1500 tz = _mm_mul_ps(fscal,dz32);
1502 /* Update vectorial force */
1503 fix3 = _mm_add_ps(fix3,tx);
1504 fiy3 = _mm_add_ps(fiy3,ty);
1505 fiz3 = _mm_add_ps(fiz3,tz);
1507 fjx2 = _mm_add_ps(fjx2,tx);
1508 fjy2 = _mm_add_ps(fjy2,ty);
1509 fjz2 = _mm_add_ps(fjz2,tz);
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 /* COULOMB ELECTROSTATICS */
1516 velec = _mm_mul_ps(qq33,rinv33);
1517 felec = _mm_mul_ps(velec,rinvsq33);
1521 /* Calculate temporary vectorial force */
1522 tx = _mm_mul_ps(fscal,dx33);
1523 ty = _mm_mul_ps(fscal,dy33);
1524 tz = _mm_mul_ps(fscal,dz33);
1526 /* Update vectorial force */
1527 fix3 = _mm_add_ps(fix3,tx);
1528 fiy3 = _mm_add_ps(fiy3,ty);
1529 fiz3 = _mm_add_ps(fiz3,tz);
1531 fjx3 = _mm_add_ps(fjx3,tx);
1532 fjy3 = _mm_add_ps(fjy3,ty);
1533 fjz3 = _mm_add_ps(fjz3,tz);
1535 fjptrA = f+j_coord_offsetA;
1536 fjptrB = f+j_coord_offsetB;
1537 fjptrC = f+j_coord_offsetC;
1538 fjptrD = f+j_coord_offsetD;
1540 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1541 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1542 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1544 /* Inner loop uses 273 flops */
1547 if(jidx<j_index_end)
1550 /* Get j neighbor index, and coordinate index */
1551 jnrlistA = jjnr[jidx];
1552 jnrlistB = jjnr[jidx+1];
1553 jnrlistC = jjnr[jidx+2];
1554 jnrlistD = jjnr[jidx+3];
1555 /* Sign of each element will be negative for non-real atoms.
1556 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1557 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1559 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1560 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1561 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1562 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1563 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1564 j_coord_offsetA = DIM*jnrA;
1565 j_coord_offsetB = DIM*jnrB;
1566 j_coord_offsetC = DIM*jnrC;
1567 j_coord_offsetD = DIM*jnrD;
1569 /* load j atom coordinates */
1570 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1571 x+j_coord_offsetC,x+j_coord_offsetD,
1572 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1573 &jy2,&jz2,&jx3,&jy3,&jz3);
1575 /* Calculate displacement vector */
1576 dx00 = _mm_sub_ps(ix0,jx0);
1577 dy00 = _mm_sub_ps(iy0,jy0);
1578 dz00 = _mm_sub_ps(iz0,jz0);
1579 dx11 = _mm_sub_ps(ix1,jx1);
1580 dy11 = _mm_sub_ps(iy1,jy1);
1581 dz11 = _mm_sub_ps(iz1,jz1);
1582 dx12 = _mm_sub_ps(ix1,jx2);
1583 dy12 = _mm_sub_ps(iy1,jy2);
1584 dz12 = _mm_sub_ps(iz1,jz2);
1585 dx13 = _mm_sub_ps(ix1,jx3);
1586 dy13 = _mm_sub_ps(iy1,jy3);
1587 dz13 = _mm_sub_ps(iz1,jz3);
1588 dx21 = _mm_sub_ps(ix2,jx1);
1589 dy21 = _mm_sub_ps(iy2,jy1);
1590 dz21 = _mm_sub_ps(iz2,jz1);
1591 dx22 = _mm_sub_ps(ix2,jx2);
1592 dy22 = _mm_sub_ps(iy2,jy2);
1593 dz22 = _mm_sub_ps(iz2,jz2);
1594 dx23 = _mm_sub_ps(ix2,jx3);
1595 dy23 = _mm_sub_ps(iy2,jy3);
1596 dz23 = _mm_sub_ps(iz2,jz3);
1597 dx31 = _mm_sub_ps(ix3,jx1);
1598 dy31 = _mm_sub_ps(iy3,jy1);
1599 dz31 = _mm_sub_ps(iz3,jz1);
1600 dx32 = _mm_sub_ps(ix3,jx2);
1601 dy32 = _mm_sub_ps(iy3,jy2);
1602 dz32 = _mm_sub_ps(iz3,jz2);
1603 dx33 = _mm_sub_ps(ix3,jx3);
1604 dy33 = _mm_sub_ps(iy3,jy3);
1605 dz33 = _mm_sub_ps(iz3,jz3);
1607 /* Calculate squared distance and things based on it */
1608 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1609 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1610 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1611 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1612 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1613 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1614 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1615 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1616 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1617 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1619 rinv11 = sse2_invsqrt_f(rsq11);
1620 rinv12 = sse2_invsqrt_f(rsq12);
1621 rinv13 = sse2_invsqrt_f(rsq13);
1622 rinv21 = sse2_invsqrt_f(rsq21);
1623 rinv22 = sse2_invsqrt_f(rsq22);
1624 rinv23 = sse2_invsqrt_f(rsq23);
1625 rinv31 = sse2_invsqrt_f(rsq31);
1626 rinv32 = sse2_invsqrt_f(rsq32);
1627 rinv33 = sse2_invsqrt_f(rsq33);
1629 rinvsq00 = sse2_inv_f(rsq00);
1630 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1631 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1632 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1633 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1634 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1635 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1636 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1637 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1638 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1640 fjx0 = _mm_setzero_ps();
1641 fjy0 = _mm_setzero_ps();
1642 fjz0 = _mm_setzero_ps();
1643 fjx1 = _mm_setzero_ps();
1644 fjy1 = _mm_setzero_ps();
1645 fjz1 = _mm_setzero_ps();
1646 fjx2 = _mm_setzero_ps();
1647 fjy2 = _mm_setzero_ps();
1648 fjz2 = _mm_setzero_ps();
1649 fjx3 = _mm_setzero_ps();
1650 fjy3 = _mm_setzero_ps();
1651 fjz3 = _mm_setzero_ps();
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 /* LENNARD-JONES DISPERSION/REPULSION */
1659 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1660 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1664 fscal = _mm_andnot_ps(dummy_mask,fscal);
1666 /* Calculate temporary vectorial force */
1667 tx = _mm_mul_ps(fscal,dx00);
1668 ty = _mm_mul_ps(fscal,dy00);
1669 tz = _mm_mul_ps(fscal,dz00);
1671 /* Update vectorial force */
1672 fix0 = _mm_add_ps(fix0,tx);
1673 fiy0 = _mm_add_ps(fiy0,ty);
1674 fiz0 = _mm_add_ps(fiz0,tz);
1676 fjx0 = _mm_add_ps(fjx0,tx);
1677 fjy0 = _mm_add_ps(fjy0,ty);
1678 fjz0 = _mm_add_ps(fjz0,tz);
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1684 /* COULOMB ELECTROSTATICS */
1685 velec = _mm_mul_ps(qq11,rinv11);
1686 felec = _mm_mul_ps(velec,rinvsq11);
1690 fscal = _mm_andnot_ps(dummy_mask,fscal);
1692 /* Calculate temporary vectorial force */
1693 tx = _mm_mul_ps(fscal,dx11);
1694 ty = _mm_mul_ps(fscal,dy11);
1695 tz = _mm_mul_ps(fscal,dz11);
1697 /* Update vectorial force */
1698 fix1 = _mm_add_ps(fix1,tx);
1699 fiy1 = _mm_add_ps(fiy1,ty);
1700 fiz1 = _mm_add_ps(fiz1,tz);
1702 fjx1 = _mm_add_ps(fjx1,tx);
1703 fjy1 = _mm_add_ps(fjy1,ty);
1704 fjz1 = _mm_add_ps(fjz1,tz);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 /* COULOMB ELECTROSTATICS */
1711 velec = _mm_mul_ps(qq12,rinv12);
1712 felec = _mm_mul_ps(velec,rinvsq12);
1716 fscal = _mm_andnot_ps(dummy_mask,fscal);
1718 /* Calculate temporary vectorial force */
1719 tx = _mm_mul_ps(fscal,dx12);
1720 ty = _mm_mul_ps(fscal,dy12);
1721 tz = _mm_mul_ps(fscal,dz12);
1723 /* Update vectorial force */
1724 fix1 = _mm_add_ps(fix1,tx);
1725 fiy1 = _mm_add_ps(fiy1,ty);
1726 fiz1 = _mm_add_ps(fiz1,tz);
1728 fjx2 = _mm_add_ps(fjx2,tx);
1729 fjy2 = _mm_add_ps(fjy2,ty);
1730 fjz2 = _mm_add_ps(fjz2,tz);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 /* COULOMB ELECTROSTATICS */
1737 velec = _mm_mul_ps(qq13,rinv13);
1738 felec = _mm_mul_ps(velec,rinvsq13);
1742 fscal = _mm_andnot_ps(dummy_mask,fscal);
1744 /* Calculate temporary vectorial force */
1745 tx = _mm_mul_ps(fscal,dx13);
1746 ty = _mm_mul_ps(fscal,dy13);
1747 tz = _mm_mul_ps(fscal,dz13);
1749 /* Update vectorial force */
1750 fix1 = _mm_add_ps(fix1,tx);
1751 fiy1 = _mm_add_ps(fiy1,ty);
1752 fiz1 = _mm_add_ps(fiz1,tz);
1754 fjx3 = _mm_add_ps(fjx3,tx);
1755 fjy3 = _mm_add_ps(fjy3,ty);
1756 fjz3 = _mm_add_ps(fjz3,tz);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 /* COULOMB ELECTROSTATICS */
1763 velec = _mm_mul_ps(qq21,rinv21);
1764 felec = _mm_mul_ps(velec,rinvsq21);
1768 fscal = _mm_andnot_ps(dummy_mask,fscal);
1770 /* Calculate temporary vectorial force */
1771 tx = _mm_mul_ps(fscal,dx21);
1772 ty = _mm_mul_ps(fscal,dy21);
1773 tz = _mm_mul_ps(fscal,dz21);
1775 /* Update vectorial force */
1776 fix2 = _mm_add_ps(fix2,tx);
1777 fiy2 = _mm_add_ps(fiy2,ty);
1778 fiz2 = _mm_add_ps(fiz2,tz);
1780 fjx1 = _mm_add_ps(fjx1,tx);
1781 fjy1 = _mm_add_ps(fjy1,ty);
1782 fjz1 = _mm_add_ps(fjz1,tz);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 /* COULOMB ELECTROSTATICS */
1789 velec = _mm_mul_ps(qq22,rinv22);
1790 felec = _mm_mul_ps(velec,rinvsq22);
1794 fscal = _mm_andnot_ps(dummy_mask,fscal);
1796 /* Calculate temporary vectorial force */
1797 tx = _mm_mul_ps(fscal,dx22);
1798 ty = _mm_mul_ps(fscal,dy22);
1799 tz = _mm_mul_ps(fscal,dz22);
1801 /* Update vectorial force */
1802 fix2 = _mm_add_ps(fix2,tx);
1803 fiy2 = _mm_add_ps(fiy2,ty);
1804 fiz2 = _mm_add_ps(fiz2,tz);
1806 fjx2 = _mm_add_ps(fjx2,tx);
1807 fjy2 = _mm_add_ps(fjy2,ty);
1808 fjz2 = _mm_add_ps(fjz2,tz);
1810 /**************************
1811 * CALCULATE INTERACTIONS *
1812 **************************/
1814 /* COULOMB ELECTROSTATICS */
1815 velec = _mm_mul_ps(qq23,rinv23);
1816 felec = _mm_mul_ps(velec,rinvsq23);
1820 fscal = _mm_andnot_ps(dummy_mask,fscal);
1822 /* Calculate temporary vectorial force */
1823 tx = _mm_mul_ps(fscal,dx23);
1824 ty = _mm_mul_ps(fscal,dy23);
1825 tz = _mm_mul_ps(fscal,dz23);
1827 /* Update vectorial force */
1828 fix2 = _mm_add_ps(fix2,tx);
1829 fiy2 = _mm_add_ps(fiy2,ty);
1830 fiz2 = _mm_add_ps(fiz2,tz);
1832 fjx3 = _mm_add_ps(fjx3,tx);
1833 fjy3 = _mm_add_ps(fjy3,ty);
1834 fjz3 = _mm_add_ps(fjz3,tz);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 /* COULOMB ELECTROSTATICS */
1841 velec = _mm_mul_ps(qq31,rinv31);
1842 felec = _mm_mul_ps(velec,rinvsq31);
1846 fscal = _mm_andnot_ps(dummy_mask,fscal);
1848 /* Calculate temporary vectorial force */
1849 tx = _mm_mul_ps(fscal,dx31);
1850 ty = _mm_mul_ps(fscal,dy31);
1851 tz = _mm_mul_ps(fscal,dz31);
1853 /* Update vectorial force */
1854 fix3 = _mm_add_ps(fix3,tx);
1855 fiy3 = _mm_add_ps(fiy3,ty);
1856 fiz3 = _mm_add_ps(fiz3,tz);
1858 fjx1 = _mm_add_ps(fjx1,tx);
1859 fjy1 = _mm_add_ps(fjy1,ty);
1860 fjz1 = _mm_add_ps(fjz1,tz);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 /* COULOMB ELECTROSTATICS */
1867 velec = _mm_mul_ps(qq32,rinv32);
1868 felec = _mm_mul_ps(velec,rinvsq32);
1872 fscal = _mm_andnot_ps(dummy_mask,fscal);
1874 /* Calculate temporary vectorial force */
1875 tx = _mm_mul_ps(fscal,dx32);
1876 ty = _mm_mul_ps(fscal,dy32);
1877 tz = _mm_mul_ps(fscal,dz32);
1879 /* Update vectorial force */
1880 fix3 = _mm_add_ps(fix3,tx);
1881 fiy3 = _mm_add_ps(fiy3,ty);
1882 fiz3 = _mm_add_ps(fiz3,tz);
1884 fjx2 = _mm_add_ps(fjx2,tx);
1885 fjy2 = _mm_add_ps(fjy2,ty);
1886 fjz2 = _mm_add_ps(fjz2,tz);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 /* COULOMB ELECTROSTATICS */
1893 velec = _mm_mul_ps(qq33,rinv33);
1894 felec = _mm_mul_ps(velec,rinvsq33);
1898 fscal = _mm_andnot_ps(dummy_mask,fscal);
1900 /* Calculate temporary vectorial force */
1901 tx = _mm_mul_ps(fscal,dx33);
1902 ty = _mm_mul_ps(fscal,dy33);
1903 tz = _mm_mul_ps(fscal,dz33);
1905 /* Update vectorial force */
1906 fix3 = _mm_add_ps(fix3,tx);
1907 fiy3 = _mm_add_ps(fiy3,ty);
1908 fiz3 = _mm_add_ps(fiz3,tz);
1910 fjx3 = _mm_add_ps(fjx3,tx);
1911 fjy3 = _mm_add_ps(fjy3,ty);
1912 fjz3 = _mm_add_ps(fjz3,tz);
1914 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1915 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1916 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1917 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1919 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1920 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1921 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1923 /* Inner loop uses 273 flops */
1926 /* End of innermost loop */
1928 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1929 f+i_coord_offset,fshift+i_shift_offset);
1931 /* Increment number of inner iterations */
1932 inneriter += j_index_end - j_index_start;
1934 /* Outer loop uses 24 flops */
1937 /* Increment number of outer iterations */
1940 /* Update outer/inner flops */
1942 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);