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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_pd(fr->ic->k_rf);
122 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
123 crf = _mm_set1_pd(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm_set1_pd(rcutoff_scalar);
138 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
140 rswitch_scalar = fr->rvdw_switch;
141 rswitch = _mm_set1_pd(rswitch_scalar);
142 /* Setup switch parameters */
143 d_scalar = rcutoff_scalar-rswitch_scalar;
144 d = _mm_set1_pd(d_scalar);
145 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
146 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
147 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
148 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
149 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
150 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 /* Avoid stupid compiler warnings */
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm_setzero_pd();
179 fiy0 = _mm_setzero_pd();
180 fiz0 = _mm_setzero_pd();
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
187 fix3 = _mm_setzero_pd();
188 fiy3 = _mm_setzero_pd();
189 fiz3 = _mm_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
193 vvdwsum = _mm_setzero_pd();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
199 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_pd(ix0,jx0);
211 dy00 = _mm_sub_pd(iy0,jy0);
212 dz00 = _mm_sub_pd(iz0,jz0);
213 dx10 = _mm_sub_pd(ix1,jx0);
214 dy10 = _mm_sub_pd(iy1,jy0);
215 dz10 = _mm_sub_pd(iz1,jz0);
216 dx20 = _mm_sub_pd(ix2,jx0);
217 dy20 = _mm_sub_pd(iy2,jy0);
218 dz20 = _mm_sub_pd(iz2,jz0);
219 dx30 = _mm_sub_pd(ix3,jx0);
220 dy30 = _mm_sub_pd(iy3,jy0);
221 dz30 = _mm_sub_pd(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
225 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
226 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
227 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
229 rinv00 = gmx_mm_invsqrt_pd(rsq00);
230 rinv10 = gmx_mm_invsqrt_pd(rsq10);
231 rinv20 = gmx_mm_invsqrt_pd(rsq20);
232 rinv30 = gmx_mm_invsqrt_pd(rsq30);
234 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
235 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
236 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
237 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
241 vdwjidx0A = 2*vdwtype[jnrA+0];
242 vdwjidx0B = 2*vdwtype[jnrB+0];
244 fjx0 = _mm_setzero_pd();
245 fjy0 = _mm_setzero_pd();
246 fjz0 = _mm_setzero_pd();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 if (gmx_mm_any_lt(rsq00,rcutoff2))
255 r00 = _mm_mul_pd(rsq00,rinv00);
257 /* Compute parameters for interactions between i and j atoms */
258 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
259 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
261 /* LENNARD-JONES DISPERSION/REPULSION */
263 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
264 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
265 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
266 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
267 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
269 d = _mm_sub_pd(r00,rswitch);
270 d = _mm_max_pd(d,_mm_setzero_pd());
271 d2 = _mm_mul_pd(d,d);
272 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
274 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
276 /* Evaluate switch function */
277 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
278 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
279 vvdw = _mm_mul_pd(vvdw,sw);
280 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 vvdw = _mm_and_pd(vvdw,cutoff_mask);
284 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
288 fscal = _mm_and_pd(fscal,cutoff_mask);
290 /* Calculate temporary vectorial force */
291 tx = _mm_mul_pd(fscal,dx00);
292 ty = _mm_mul_pd(fscal,dy00);
293 tz = _mm_mul_pd(fscal,dz00);
295 /* Update vectorial force */
296 fix0 = _mm_add_pd(fix0,tx);
297 fiy0 = _mm_add_pd(fiy0,ty);
298 fiz0 = _mm_add_pd(fiz0,tz);
300 fjx0 = _mm_add_pd(fjx0,tx);
301 fjy0 = _mm_add_pd(fjy0,ty);
302 fjz0 = _mm_add_pd(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm_any_lt(rsq10,rcutoff2))
313 /* Compute parameters for interactions between i and j atoms */
314 qq10 = _mm_mul_pd(iq1,jq0);
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
318 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
320 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velec = _mm_and_pd(velec,cutoff_mask);
324 velecsum = _mm_add_pd(velecsum,velec);
328 fscal = _mm_and_pd(fscal,cutoff_mask);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx10);
332 ty = _mm_mul_pd(fscal,dy10);
333 tz = _mm_mul_pd(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm_add_pd(fix1,tx);
337 fiy1 = _mm_add_pd(fiy1,ty);
338 fiz1 = _mm_add_pd(fiz1,tz);
340 fjx0 = _mm_add_pd(fjx0,tx);
341 fjy0 = _mm_add_pd(fjy0,ty);
342 fjz0 = _mm_add_pd(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq20,rcutoff2))
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm_mul_pd(iq2,jq0);
356 /* REACTION-FIELD ELECTROSTATICS */
357 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
358 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
360 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_and_pd(velec,cutoff_mask);
364 velecsum = _mm_add_pd(velecsum,velec);
368 fscal = _mm_and_pd(fscal,cutoff_mask);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx20);
372 ty = _mm_mul_pd(fscal,dy20);
373 tz = _mm_mul_pd(fscal,dz20);
375 /* Update vectorial force */
376 fix2 = _mm_add_pd(fix2,tx);
377 fiy2 = _mm_add_pd(fiy2,ty);
378 fiz2 = _mm_add_pd(fiz2,tz);
380 fjx0 = _mm_add_pd(fjx0,tx);
381 fjy0 = _mm_add_pd(fjy0,ty);
382 fjz0 = _mm_add_pd(fjz0,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 if (gmx_mm_any_lt(rsq30,rcutoff2))
393 /* Compute parameters for interactions between i and j atoms */
394 qq30 = _mm_mul_pd(iq3,jq0);
396 /* REACTION-FIELD ELECTROSTATICS */
397 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
398 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
400 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velec = _mm_and_pd(velec,cutoff_mask);
404 velecsum = _mm_add_pd(velecsum,velec);
408 fscal = _mm_and_pd(fscal,cutoff_mask);
410 /* Calculate temporary vectorial force */
411 tx = _mm_mul_pd(fscal,dx30);
412 ty = _mm_mul_pd(fscal,dy30);
413 tz = _mm_mul_pd(fscal,dz30);
415 /* Update vectorial force */
416 fix3 = _mm_add_pd(fix3,tx);
417 fiy3 = _mm_add_pd(fiy3,ty);
418 fiz3 = _mm_add_pd(fiz3,tz);
420 fjx0 = _mm_add_pd(fjx0,tx);
421 fjy0 = _mm_add_pd(fjy0,ty);
422 fjz0 = _mm_add_pd(fjz0,tz);
426 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
428 /* Inner loop uses 170 flops */
435 j_coord_offsetA = DIM*jnrA;
437 /* load j atom coordinates */
438 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
441 /* Calculate displacement vector */
442 dx00 = _mm_sub_pd(ix0,jx0);
443 dy00 = _mm_sub_pd(iy0,jy0);
444 dz00 = _mm_sub_pd(iz0,jz0);
445 dx10 = _mm_sub_pd(ix1,jx0);
446 dy10 = _mm_sub_pd(iy1,jy0);
447 dz10 = _mm_sub_pd(iz1,jz0);
448 dx20 = _mm_sub_pd(ix2,jx0);
449 dy20 = _mm_sub_pd(iy2,jy0);
450 dz20 = _mm_sub_pd(iz2,jz0);
451 dx30 = _mm_sub_pd(ix3,jx0);
452 dy30 = _mm_sub_pd(iy3,jy0);
453 dz30 = _mm_sub_pd(iz3,jz0);
455 /* Calculate squared distance and things based on it */
456 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
457 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
458 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
459 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
461 rinv00 = gmx_mm_invsqrt_pd(rsq00);
462 rinv10 = gmx_mm_invsqrt_pd(rsq10);
463 rinv20 = gmx_mm_invsqrt_pd(rsq20);
464 rinv30 = gmx_mm_invsqrt_pd(rsq30);
466 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
467 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
468 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
469 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
471 /* Load parameters for j particles */
472 jq0 = _mm_load_sd(charge+jnrA+0);
473 vdwjidx0A = 2*vdwtype[jnrA+0];
475 fjx0 = _mm_setzero_pd();
476 fjy0 = _mm_setzero_pd();
477 fjz0 = _mm_setzero_pd();
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 if (gmx_mm_any_lt(rsq00,rcutoff2))
486 r00 = _mm_mul_pd(rsq00,rinv00);
488 /* Compute parameters for interactions between i and j atoms */
489 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
491 /* LENNARD-JONES DISPERSION/REPULSION */
493 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
494 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
495 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
496 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
497 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
499 d = _mm_sub_pd(r00,rswitch);
500 d = _mm_max_pd(d,_mm_setzero_pd());
501 d2 = _mm_mul_pd(d,d);
502 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
504 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
506 /* Evaluate switch function */
507 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
508 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
509 vvdw = _mm_mul_pd(vvdw,sw);
510 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 vvdw = _mm_and_pd(vvdw,cutoff_mask);
514 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
515 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
519 fscal = _mm_and_pd(fscal,cutoff_mask);
521 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
523 /* Calculate temporary vectorial force */
524 tx = _mm_mul_pd(fscal,dx00);
525 ty = _mm_mul_pd(fscal,dy00);
526 tz = _mm_mul_pd(fscal,dz00);
528 /* Update vectorial force */
529 fix0 = _mm_add_pd(fix0,tx);
530 fiy0 = _mm_add_pd(fiy0,ty);
531 fiz0 = _mm_add_pd(fiz0,tz);
533 fjx0 = _mm_add_pd(fjx0,tx);
534 fjy0 = _mm_add_pd(fjy0,ty);
535 fjz0 = _mm_add_pd(fjz0,tz);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 if (gmx_mm_any_lt(rsq10,rcutoff2))
546 /* Compute parameters for interactions between i and j atoms */
547 qq10 = _mm_mul_pd(iq1,jq0);
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
551 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
553 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_pd(velec,cutoff_mask);
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_and_pd(fscal,cutoff_mask);
564 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_pd(fscal,dx10);
568 ty = _mm_mul_pd(fscal,dy10);
569 tz = _mm_mul_pd(fscal,dz10);
571 /* Update vectorial force */
572 fix1 = _mm_add_pd(fix1,tx);
573 fiy1 = _mm_add_pd(fiy1,ty);
574 fiz1 = _mm_add_pd(fiz1,tz);
576 fjx0 = _mm_add_pd(fjx0,tx);
577 fjy0 = _mm_add_pd(fjy0,ty);
578 fjz0 = _mm_add_pd(fjz0,tz);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 if (gmx_mm_any_lt(rsq20,rcutoff2))
589 /* Compute parameters for interactions between i and j atoms */
590 qq20 = _mm_mul_pd(iq2,jq0);
592 /* REACTION-FIELD ELECTROSTATICS */
593 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
594 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
596 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velec = _mm_and_pd(velec,cutoff_mask);
600 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
601 velecsum = _mm_add_pd(velecsum,velec);
605 fscal = _mm_and_pd(fscal,cutoff_mask);
607 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
609 /* Calculate temporary vectorial force */
610 tx = _mm_mul_pd(fscal,dx20);
611 ty = _mm_mul_pd(fscal,dy20);
612 tz = _mm_mul_pd(fscal,dz20);
614 /* Update vectorial force */
615 fix2 = _mm_add_pd(fix2,tx);
616 fiy2 = _mm_add_pd(fiy2,ty);
617 fiz2 = _mm_add_pd(fiz2,tz);
619 fjx0 = _mm_add_pd(fjx0,tx);
620 fjy0 = _mm_add_pd(fjy0,ty);
621 fjz0 = _mm_add_pd(fjz0,tz);
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 if (gmx_mm_any_lt(rsq30,rcutoff2))
632 /* Compute parameters for interactions between i and j atoms */
633 qq30 = _mm_mul_pd(iq3,jq0);
635 /* REACTION-FIELD ELECTROSTATICS */
636 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
637 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
639 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velec = _mm_and_pd(velec,cutoff_mask);
643 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
644 velecsum = _mm_add_pd(velecsum,velec);
648 fscal = _mm_and_pd(fscal,cutoff_mask);
650 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
652 /* Calculate temporary vectorial force */
653 tx = _mm_mul_pd(fscal,dx30);
654 ty = _mm_mul_pd(fscal,dy30);
655 tz = _mm_mul_pd(fscal,dz30);
657 /* Update vectorial force */
658 fix3 = _mm_add_pd(fix3,tx);
659 fiy3 = _mm_add_pd(fiy3,ty);
660 fiz3 = _mm_add_pd(fiz3,tz);
662 fjx0 = _mm_add_pd(fjx0,tx);
663 fjy0 = _mm_add_pd(fjy0,ty);
664 fjz0 = _mm_add_pd(fjz0,tz);
668 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
670 /* Inner loop uses 170 flops */
673 /* End of innermost loop */
675 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
676 f+i_coord_offset,fshift+i_shift_offset);
679 /* Update potential energies */
680 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
681 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
683 /* Increment number of inner iterations */
684 inneriter += j_index_end - j_index_start;
686 /* Outer loop uses 26 flops */
689 /* Increment number of outer iterations */
692 /* Update outer/inner flops */
694 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
697 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
698 * Electrostatics interaction: ReactionField
699 * VdW interaction: LennardJones
700 * Geometry: Water4-Particle
701 * Calculate force/pot: Force
704 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
705 (t_nblist * gmx_restrict nlist,
706 rvec * gmx_restrict xx,
707 rvec * gmx_restrict ff,
708 t_forcerec * gmx_restrict fr,
709 t_mdatoms * gmx_restrict mdatoms,
710 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
711 t_nrnb * gmx_restrict nrnb)
713 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
714 * just 0 for non-waters.
715 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
716 * jnr indices corresponding to data put in the four positions in the SIMD register.
718 int i_shift_offset,i_coord_offset,outeriter,inneriter;
719 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
721 int j_coord_offsetA,j_coord_offsetB;
722 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
724 real *shiftvec,*fshift,*x,*f;
725 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
727 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
729 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
731 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
733 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
734 int vdwjidx0A,vdwjidx0B;
735 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
736 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
737 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
738 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
739 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
740 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
743 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
746 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
747 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
748 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
749 real rswitch_scalar,d_scalar;
750 __m128d dummy_mask,cutoff_mask;
751 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
752 __m128d one = _mm_set1_pd(1.0);
753 __m128d two = _mm_set1_pd(2.0);
759 jindex = nlist->jindex;
761 shiftidx = nlist->shift;
763 shiftvec = fr->shift_vec[0];
764 fshift = fr->fshift[0];
765 facel = _mm_set1_pd(fr->epsfac);
766 charge = mdatoms->chargeA;
767 krf = _mm_set1_pd(fr->ic->k_rf);
768 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
769 crf = _mm_set1_pd(fr->ic->c_rf);
770 nvdwtype = fr->ntype;
772 vdwtype = mdatoms->typeA;
774 /* Setup water-specific parameters */
775 inr = nlist->iinr[0];
776 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
777 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
778 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
779 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
781 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
782 rcutoff_scalar = fr->rcoulomb;
783 rcutoff = _mm_set1_pd(rcutoff_scalar);
784 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
786 rswitch_scalar = fr->rvdw_switch;
787 rswitch = _mm_set1_pd(rswitch_scalar);
788 /* Setup switch parameters */
789 d_scalar = rcutoff_scalar-rswitch_scalar;
790 d = _mm_set1_pd(d_scalar);
791 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
792 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
793 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
794 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
795 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
796 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
798 /* Avoid stupid compiler warnings */
806 /* Start outer loop over neighborlists */
807 for(iidx=0; iidx<nri; iidx++)
809 /* Load shift vector for this list */
810 i_shift_offset = DIM*shiftidx[iidx];
812 /* Load limits for loop over neighbors */
813 j_index_start = jindex[iidx];
814 j_index_end = jindex[iidx+1];
816 /* Get outer coordinate index */
818 i_coord_offset = DIM*inr;
820 /* Load i particle coords and add shift vector */
821 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
822 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
824 fix0 = _mm_setzero_pd();
825 fiy0 = _mm_setzero_pd();
826 fiz0 = _mm_setzero_pd();
827 fix1 = _mm_setzero_pd();
828 fiy1 = _mm_setzero_pd();
829 fiz1 = _mm_setzero_pd();
830 fix2 = _mm_setzero_pd();
831 fiy2 = _mm_setzero_pd();
832 fiz2 = _mm_setzero_pd();
833 fix3 = _mm_setzero_pd();
834 fiy3 = _mm_setzero_pd();
835 fiz3 = _mm_setzero_pd();
837 /* Start inner kernel loop */
838 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
841 /* Get j neighbor index, and coordinate index */
844 j_coord_offsetA = DIM*jnrA;
845 j_coord_offsetB = DIM*jnrB;
847 /* load j atom coordinates */
848 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_pd(ix0,jx0);
853 dy00 = _mm_sub_pd(iy0,jy0);
854 dz00 = _mm_sub_pd(iz0,jz0);
855 dx10 = _mm_sub_pd(ix1,jx0);
856 dy10 = _mm_sub_pd(iy1,jy0);
857 dz10 = _mm_sub_pd(iz1,jz0);
858 dx20 = _mm_sub_pd(ix2,jx0);
859 dy20 = _mm_sub_pd(iy2,jy0);
860 dz20 = _mm_sub_pd(iz2,jz0);
861 dx30 = _mm_sub_pd(ix3,jx0);
862 dy30 = _mm_sub_pd(iy3,jy0);
863 dz30 = _mm_sub_pd(iz3,jz0);
865 /* Calculate squared distance and things based on it */
866 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
867 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
868 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
869 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
871 rinv00 = gmx_mm_invsqrt_pd(rsq00);
872 rinv10 = gmx_mm_invsqrt_pd(rsq10);
873 rinv20 = gmx_mm_invsqrt_pd(rsq20);
874 rinv30 = gmx_mm_invsqrt_pd(rsq30);
876 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
877 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
878 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
879 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
881 /* Load parameters for j particles */
882 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
883 vdwjidx0A = 2*vdwtype[jnrA+0];
884 vdwjidx0B = 2*vdwtype[jnrB+0];
886 fjx0 = _mm_setzero_pd();
887 fjy0 = _mm_setzero_pd();
888 fjz0 = _mm_setzero_pd();
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 if (gmx_mm_any_lt(rsq00,rcutoff2))
897 r00 = _mm_mul_pd(rsq00,rinv00);
899 /* Compute parameters for interactions between i and j atoms */
900 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
901 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
903 /* LENNARD-JONES DISPERSION/REPULSION */
905 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
906 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
907 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
908 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
909 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
911 d = _mm_sub_pd(r00,rswitch);
912 d = _mm_max_pd(d,_mm_setzero_pd());
913 d2 = _mm_mul_pd(d,d);
914 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
916 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
918 /* Evaluate switch function */
919 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
920 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
921 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
925 fscal = _mm_and_pd(fscal,cutoff_mask);
927 /* Calculate temporary vectorial force */
928 tx = _mm_mul_pd(fscal,dx00);
929 ty = _mm_mul_pd(fscal,dy00);
930 tz = _mm_mul_pd(fscal,dz00);
932 /* Update vectorial force */
933 fix0 = _mm_add_pd(fix0,tx);
934 fiy0 = _mm_add_pd(fiy0,ty);
935 fiz0 = _mm_add_pd(fiz0,tz);
937 fjx0 = _mm_add_pd(fjx0,tx);
938 fjy0 = _mm_add_pd(fjy0,ty);
939 fjz0 = _mm_add_pd(fjz0,tz);
943 /**************************
944 * CALCULATE INTERACTIONS *
945 **************************/
947 if (gmx_mm_any_lt(rsq10,rcutoff2))
950 /* Compute parameters for interactions between i and j atoms */
951 qq10 = _mm_mul_pd(iq1,jq0);
953 /* REACTION-FIELD ELECTROSTATICS */
954 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
956 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
960 fscal = _mm_and_pd(fscal,cutoff_mask);
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx10);
964 ty = _mm_mul_pd(fscal,dy10);
965 tz = _mm_mul_pd(fscal,dz10);
967 /* Update vectorial force */
968 fix1 = _mm_add_pd(fix1,tx);
969 fiy1 = _mm_add_pd(fiy1,ty);
970 fiz1 = _mm_add_pd(fiz1,tz);
972 fjx0 = _mm_add_pd(fjx0,tx);
973 fjy0 = _mm_add_pd(fjy0,ty);
974 fjz0 = _mm_add_pd(fjz0,tz);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_mm_any_lt(rsq20,rcutoff2))
985 /* Compute parameters for interactions between i and j atoms */
986 qq20 = _mm_mul_pd(iq2,jq0);
988 /* REACTION-FIELD ELECTROSTATICS */
989 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
991 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
995 fscal = _mm_and_pd(fscal,cutoff_mask);
997 /* Calculate temporary vectorial force */
998 tx = _mm_mul_pd(fscal,dx20);
999 ty = _mm_mul_pd(fscal,dy20);
1000 tz = _mm_mul_pd(fscal,dz20);
1002 /* Update vectorial force */
1003 fix2 = _mm_add_pd(fix2,tx);
1004 fiy2 = _mm_add_pd(fiy2,ty);
1005 fiz2 = _mm_add_pd(fiz2,tz);
1007 fjx0 = _mm_add_pd(fjx0,tx);
1008 fjy0 = _mm_add_pd(fjy0,ty);
1009 fjz0 = _mm_add_pd(fjz0,tz);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 if (gmx_mm_any_lt(rsq30,rcutoff2))
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq30 = _mm_mul_pd(iq3,jq0);
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1026 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1030 fscal = _mm_and_pd(fscal,cutoff_mask);
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_pd(fscal,dx30);
1034 ty = _mm_mul_pd(fscal,dy30);
1035 tz = _mm_mul_pd(fscal,dz30);
1037 /* Update vectorial force */
1038 fix3 = _mm_add_pd(fix3,tx);
1039 fiy3 = _mm_add_pd(fiy3,ty);
1040 fiz3 = _mm_add_pd(fiz3,tz);
1042 fjx0 = _mm_add_pd(fjx0,tx);
1043 fjy0 = _mm_add_pd(fjy0,ty);
1044 fjz0 = _mm_add_pd(fjz0,tz);
1048 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1050 /* Inner loop uses 149 flops */
1053 if(jidx<j_index_end)
1057 j_coord_offsetA = DIM*jnrA;
1059 /* load j atom coordinates */
1060 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1063 /* Calculate displacement vector */
1064 dx00 = _mm_sub_pd(ix0,jx0);
1065 dy00 = _mm_sub_pd(iy0,jy0);
1066 dz00 = _mm_sub_pd(iz0,jz0);
1067 dx10 = _mm_sub_pd(ix1,jx0);
1068 dy10 = _mm_sub_pd(iy1,jy0);
1069 dz10 = _mm_sub_pd(iz1,jz0);
1070 dx20 = _mm_sub_pd(ix2,jx0);
1071 dy20 = _mm_sub_pd(iy2,jy0);
1072 dz20 = _mm_sub_pd(iz2,jz0);
1073 dx30 = _mm_sub_pd(ix3,jx0);
1074 dy30 = _mm_sub_pd(iy3,jy0);
1075 dz30 = _mm_sub_pd(iz3,jz0);
1077 /* Calculate squared distance and things based on it */
1078 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1079 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1080 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1081 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1083 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1084 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1085 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1086 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1088 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1089 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1090 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1091 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1093 /* Load parameters for j particles */
1094 jq0 = _mm_load_sd(charge+jnrA+0);
1095 vdwjidx0A = 2*vdwtype[jnrA+0];
1097 fjx0 = _mm_setzero_pd();
1098 fjy0 = _mm_setzero_pd();
1099 fjz0 = _mm_setzero_pd();
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 if (gmx_mm_any_lt(rsq00,rcutoff2))
1108 r00 = _mm_mul_pd(rsq00,rinv00);
1110 /* Compute parameters for interactions between i and j atoms */
1111 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1113 /* LENNARD-JONES DISPERSION/REPULSION */
1115 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1116 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1117 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1118 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1119 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1121 d = _mm_sub_pd(r00,rswitch);
1122 d = _mm_max_pd(d,_mm_setzero_pd());
1123 d2 = _mm_mul_pd(d,d);
1124 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1126 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1128 /* Evaluate switch function */
1129 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1130 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1131 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1135 fscal = _mm_and_pd(fscal,cutoff_mask);
1137 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1139 /* Calculate temporary vectorial force */
1140 tx = _mm_mul_pd(fscal,dx00);
1141 ty = _mm_mul_pd(fscal,dy00);
1142 tz = _mm_mul_pd(fscal,dz00);
1144 /* Update vectorial force */
1145 fix0 = _mm_add_pd(fix0,tx);
1146 fiy0 = _mm_add_pd(fiy0,ty);
1147 fiz0 = _mm_add_pd(fiz0,tz);
1149 fjx0 = _mm_add_pd(fjx0,tx);
1150 fjy0 = _mm_add_pd(fjy0,ty);
1151 fjz0 = _mm_add_pd(fjz0,tz);
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 if (gmx_mm_any_lt(rsq10,rcutoff2))
1162 /* Compute parameters for interactions between i and j atoms */
1163 qq10 = _mm_mul_pd(iq1,jq0);
1165 /* REACTION-FIELD ELECTROSTATICS */
1166 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1168 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1172 fscal = _mm_and_pd(fscal,cutoff_mask);
1174 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1176 /* Calculate temporary vectorial force */
1177 tx = _mm_mul_pd(fscal,dx10);
1178 ty = _mm_mul_pd(fscal,dy10);
1179 tz = _mm_mul_pd(fscal,dz10);
1181 /* Update vectorial force */
1182 fix1 = _mm_add_pd(fix1,tx);
1183 fiy1 = _mm_add_pd(fiy1,ty);
1184 fiz1 = _mm_add_pd(fiz1,tz);
1186 fjx0 = _mm_add_pd(fjx0,tx);
1187 fjy0 = _mm_add_pd(fjy0,ty);
1188 fjz0 = _mm_add_pd(fjz0,tz);
1192 /**************************
1193 * CALCULATE INTERACTIONS *
1194 **************************/
1196 if (gmx_mm_any_lt(rsq20,rcutoff2))
1199 /* Compute parameters for interactions between i and j atoms */
1200 qq20 = _mm_mul_pd(iq2,jq0);
1202 /* REACTION-FIELD ELECTROSTATICS */
1203 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1205 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1209 fscal = _mm_and_pd(fscal,cutoff_mask);
1211 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1213 /* Calculate temporary vectorial force */
1214 tx = _mm_mul_pd(fscal,dx20);
1215 ty = _mm_mul_pd(fscal,dy20);
1216 tz = _mm_mul_pd(fscal,dz20);
1218 /* Update vectorial force */
1219 fix2 = _mm_add_pd(fix2,tx);
1220 fiy2 = _mm_add_pd(fiy2,ty);
1221 fiz2 = _mm_add_pd(fiz2,tz);
1223 fjx0 = _mm_add_pd(fjx0,tx);
1224 fjy0 = _mm_add_pd(fjy0,ty);
1225 fjz0 = _mm_add_pd(fjz0,tz);
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 if (gmx_mm_any_lt(rsq30,rcutoff2))
1236 /* Compute parameters for interactions between i and j atoms */
1237 qq30 = _mm_mul_pd(iq3,jq0);
1239 /* REACTION-FIELD ELECTROSTATICS */
1240 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1242 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1246 fscal = _mm_and_pd(fscal,cutoff_mask);
1248 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1250 /* Calculate temporary vectorial force */
1251 tx = _mm_mul_pd(fscal,dx30);
1252 ty = _mm_mul_pd(fscal,dy30);
1253 tz = _mm_mul_pd(fscal,dz30);
1255 /* Update vectorial force */
1256 fix3 = _mm_add_pd(fix3,tx);
1257 fiy3 = _mm_add_pd(fiy3,ty);
1258 fiz3 = _mm_add_pd(fiz3,tz);
1260 fjx0 = _mm_add_pd(fjx0,tx);
1261 fjy0 = _mm_add_pd(fjy0,ty);
1262 fjz0 = _mm_add_pd(fjz0,tz);
1266 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1268 /* Inner loop uses 149 flops */
1271 /* End of innermost loop */
1273 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1274 f+i_coord_offset,fshift+i_shift_offset);
1276 /* Increment number of inner iterations */
1277 inneriter += j_index_end - j_index_start;
1279 /* Outer loop uses 24 flops */
1282 /* Increment number of outer iterations */
1285 /* Update outer/inner flops */
1287 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*149);