2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
87 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
88 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
89 real rswitch_scalar,d_scalar;
90 __m128d dummy_mask,cutoff_mask;
91 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
92 __m128d one = _mm_set1_pd(1.0);
93 __m128d two = _mm_set1_pd(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm_set1_pd(fr->epsfac);
106 charge = mdatoms->chargeA;
107 krf = _mm_set1_pd(fr->ic->k_rf);
108 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
109 crf = _mm_set1_pd(fr->ic->c_rf);
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
117 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
118 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
119 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
121 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
122 rcutoff_scalar = fr->rcoulomb;
123 rcutoff = _mm_set1_pd(rcutoff_scalar);
124 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
126 rswitch_scalar = fr->rvdw_switch;
127 rswitch = _mm_set1_pd(rswitch_scalar);
128 /* Setup switch parameters */
129 d_scalar = rcutoff_scalar-rswitch_scalar;
130 d = _mm_set1_pd(d_scalar);
131 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
132 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
133 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
134 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
135 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
138 /* Avoid stupid compiler warnings */
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
164 fix0 = _mm_setzero_pd();
165 fiy0 = _mm_setzero_pd();
166 fiz0 = _mm_setzero_pd();
167 fix1 = _mm_setzero_pd();
168 fiy1 = _mm_setzero_pd();
169 fiz1 = _mm_setzero_pd();
170 fix2 = _mm_setzero_pd();
171 fiy2 = _mm_setzero_pd();
172 fiz2 = _mm_setzero_pd();
173 fix3 = _mm_setzero_pd();
174 fiy3 = _mm_setzero_pd();
175 fiz3 = _mm_setzero_pd();
177 /* Reset potential sums */
178 velecsum = _mm_setzero_pd();
179 vvdwsum = _mm_setzero_pd();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_pd(ix0,jx0);
197 dy00 = _mm_sub_pd(iy0,jy0);
198 dz00 = _mm_sub_pd(iz0,jz0);
199 dx10 = _mm_sub_pd(ix1,jx0);
200 dy10 = _mm_sub_pd(iy1,jy0);
201 dz10 = _mm_sub_pd(iz1,jz0);
202 dx20 = _mm_sub_pd(ix2,jx0);
203 dy20 = _mm_sub_pd(iy2,jy0);
204 dz20 = _mm_sub_pd(iz2,jz0);
205 dx30 = _mm_sub_pd(ix3,jx0);
206 dy30 = _mm_sub_pd(iy3,jy0);
207 dz30 = _mm_sub_pd(iz3,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
213 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
215 rinv00 = gmx_mm_invsqrt_pd(rsq00);
216 rinv10 = gmx_mm_invsqrt_pd(rsq10);
217 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinv30 = gmx_mm_invsqrt_pd(rsq30);
220 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
221 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
222 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
223 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
227 vdwjidx0A = 2*vdwtype[jnrA+0];
228 vdwjidx0B = 2*vdwtype[jnrB+0];
230 fjx0 = _mm_setzero_pd();
231 fjy0 = _mm_setzero_pd();
232 fjz0 = _mm_setzero_pd();
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 if (gmx_mm_any_lt(rsq00,rcutoff2))
241 r00 = _mm_mul_pd(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
245 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
247 /* LENNARD-JONES DISPERSION/REPULSION */
249 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
250 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
251 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
252 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
253 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
255 d = _mm_sub_pd(r00,rswitch);
256 d = _mm_max_pd(d,_mm_setzero_pd());
257 d2 = _mm_mul_pd(d,d);
258 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)))))));
260 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
262 /* Evaluate switch function */
263 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
264 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
265 vvdw = _mm_mul_pd(vvdw,sw);
266 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 vvdw = _mm_and_pd(vvdw,cutoff_mask);
270 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
274 fscal = _mm_and_pd(fscal,cutoff_mask);
276 /* Calculate temporary vectorial force */
277 tx = _mm_mul_pd(fscal,dx00);
278 ty = _mm_mul_pd(fscal,dy00);
279 tz = _mm_mul_pd(fscal,dz00);
281 /* Update vectorial force */
282 fix0 = _mm_add_pd(fix0,tx);
283 fiy0 = _mm_add_pd(fiy0,ty);
284 fiz0 = _mm_add_pd(fiz0,tz);
286 fjx0 = _mm_add_pd(fjx0,tx);
287 fjy0 = _mm_add_pd(fjy0,ty);
288 fjz0 = _mm_add_pd(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq10,rcutoff2))
299 /* Compute parameters for interactions between i and j atoms */
300 qq10 = _mm_mul_pd(iq1,jq0);
302 /* REACTION-FIELD ELECTROSTATICS */
303 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
304 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
306 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velec = _mm_and_pd(velec,cutoff_mask);
310 velecsum = _mm_add_pd(velecsum,velec);
314 fscal = _mm_and_pd(fscal,cutoff_mask);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_pd(fscal,dx10);
318 ty = _mm_mul_pd(fscal,dy10);
319 tz = _mm_mul_pd(fscal,dz10);
321 /* Update vectorial force */
322 fix1 = _mm_add_pd(fix1,tx);
323 fiy1 = _mm_add_pd(fiy1,ty);
324 fiz1 = _mm_add_pd(fiz1,tz);
326 fjx0 = _mm_add_pd(fjx0,tx);
327 fjy0 = _mm_add_pd(fjy0,ty);
328 fjz0 = _mm_add_pd(fjz0,tz);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 if (gmx_mm_any_lt(rsq20,rcutoff2))
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _mm_mul_pd(iq2,jq0);
342 /* REACTION-FIELD ELECTROSTATICS */
343 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
344 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
346 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _mm_and_pd(velec,cutoff_mask);
350 velecsum = _mm_add_pd(velecsum,velec);
354 fscal = _mm_and_pd(fscal,cutoff_mask);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_pd(fscal,dx20);
358 ty = _mm_mul_pd(fscal,dy20);
359 tz = _mm_mul_pd(fscal,dz20);
361 /* Update vectorial force */
362 fix2 = _mm_add_pd(fix2,tx);
363 fiy2 = _mm_add_pd(fiy2,ty);
364 fiz2 = _mm_add_pd(fiz2,tz);
366 fjx0 = _mm_add_pd(fjx0,tx);
367 fjy0 = _mm_add_pd(fjy0,ty);
368 fjz0 = _mm_add_pd(fjz0,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 if (gmx_mm_any_lt(rsq30,rcutoff2))
379 /* Compute parameters for interactions between i and j atoms */
380 qq30 = _mm_mul_pd(iq3,jq0);
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
384 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
386 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velec = _mm_and_pd(velec,cutoff_mask);
390 velecsum = _mm_add_pd(velecsum,velec);
394 fscal = _mm_and_pd(fscal,cutoff_mask);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_pd(fscal,dx30);
398 ty = _mm_mul_pd(fscal,dy30);
399 tz = _mm_mul_pd(fscal,dz30);
401 /* Update vectorial force */
402 fix3 = _mm_add_pd(fix3,tx);
403 fiy3 = _mm_add_pd(fiy3,ty);
404 fiz3 = _mm_add_pd(fiz3,tz);
406 fjx0 = _mm_add_pd(fjx0,tx);
407 fjy0 = _mm_add_pd(fjy0,ty);
408 fjz0 = _mm_add_pd(fjz0,tz);
412 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
414 /* Inner loop uses 170 flops */
421 j_coord_offsetA = DIM*jnrA;
423 /* load j atom coordinates */
424 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
427 /* Calculate displacement vector */
428 dx00 = _mm_sub_pd(ix0,jx0);
429 dy00 = _mm_sub_pd(iy0,jy0);
430 dz00 = _mm_sub_pd(iz0,jz0);
431 dx10 = _mm_sub_pd(ix1,jx0);
432 dy10 = _mm_sub_pd(iy1,jy0);
433 dz10 = _mm_sub_pd(iz1,jz0);
434 dx20 = _mm_sub_pd(ix2,jx0);
435 dy20 = _mm_sub_pd(iy2,jy0);
436 dz20 = _mm_sub_pd(iz2,jz0);
437 dx30 = _mm_sub_pd(ix3,jx0);
438 dy30 = _mm_sub_pd(iy3,jy0);
439 dz30 = _mm_sub_pd(iz3,jz0);
441 /* Calculate squared distance and things based on it */
442 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
443 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
444 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
445 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
447 rinv00 = gmx_mm_invsqrt_pd(rsq00);
448 rinv10 = gmx_mm_invsqrt_pd(rsq10);
449 rinv20 = gmx_mm_invsqrt_pd(rsq20);
450 rinv30 = gmx_mm_invsqrt_pd(rsq30);
452 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
453 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
454 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
455 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
457 /* Load parameters for j particles */
458 jq0 = _mm_load_sd(charge+jnrA+0);
459 vdwjidx0A = 2*vdwtype[jnrA+0];
461 fjx0 = _mm_setzero_pd();
462 fjy0 = _mm_setzero_pd();
463 fjz0 = _mm_setzero_pd();
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 if (gmx_mm_any_lt(rsq00,rcutoff2))
472 r00 = _mm_mul_pd(rsq00,rinv00);
474 /* Compute parameters for interactions between i and j atoms */
475 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
477 /* LENNARD-JONES DISPERSION/REPULSION */
479 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
480 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
481 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
482 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
483 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
485 d = _mm_sub_pd(r00,rswitch);
486 d = _mm_max_pd(d,_mm_setzero_pd());
487 d2 = _mm_mul_pd(d,d);
488 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)))))));
490 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
492 /* Evaluate switch function */
493 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
494 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
495 vvdw = _mm_mul_pd(vvdw,sw);
496 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 vvdw = _mm_and_pd(vvdw,cutoff_mask);
500 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
501 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
505 fscal = _mm_and_pd(fscal,cutoff_mask);
507 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_pd(fscal,dx00);
511 ty = _mm_mul_pd(fscal,dy00);
512 tz = _mm_mul_pd(fscal,dz00);
514 /* Update vectorial force */
515 fix0 = _mm_add_pd(fix0,tx);
516 fiy0 = _mm_add_pd(fiy0,ty);
517 fiz0 = _mm_add_pd(fiz0,tz);
519 fjx0 = _mm_add_pd(fjx0,tx);
520 fjy0 = _mm_add_pd(fjy0,ty);
521 fjz0 = _mm_add_pd(fjz0,tz);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 if (gmx_mm_any_lt(rsq10,rcutoff2))
532 /* Compute parameters for interactions between i and j atoms */
533 qq10 = _mm_mul_pd(iq1,jq0);
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
537 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
539 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_pd(velec,cutoff_mask);
543 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
544 velecsum = _mm_add_pd(velecsum,velec);
548 fscal = _mm_and_pd(fscal,cutoff_mask);
550 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_pd(fscal,dx10);
554 ty = _mm_mul_pd(fscal,dy10);
555 tz = _mm_mul_pd(fscal,dz10);
557 /* Update vectorial force */
558 fix1 = _mm_add_pd(fix1,tx);
559 fiy1 = _mm_add_pd(fiy1,ty);
560 fiz1 = _mm_add_pd(fiz1,tz);
562 fjx0 = _mm_add_pd(fjx0,tx);
563 fjy0 = _mm_add_pd(fjy0,ty);
564 fjz0 = _mm_add_pd(fjz0,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq20,rcutoff2))
575 /* Compute parameters for interactions between i and j atoms */
576 qq20 = _mm_mul_pd(iq2,jq0);
578 /* REACTION-FIELD ELECTROSTATICS */
579 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
580 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
582 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm_and_pd(velec,cutoff_mask);
586 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
587 velecsum = _mm_add_pd(velecsum,velec);
591 fscal = _mm_and_pd(fscal,cutoff_mask);
593 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
595 /* Calculate temporary vectorial force */
596 tx = _mm_mul_pd(fscal,dx20);
597 ty = _mm_mul_pd(fscal,dy20);
598 tz = _mm_mul_pd(fscal,dz20);
600 /* Update vectorial force */
601 fix2 = _mm_add_pd(fix2,tx);
602 fiy2 = _mm_add_pd(fiy2,ty);
603 fiz2 = _mm_add_pd(fiz2,tz);
605 fjx0 = _mm_add_pd(fjx0,tx);
606 fjy0 = _mm_add_pd(fjy0,ty);
607 fjz0 = _mm_add_pd(fjz0,tz);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 if (gmx_mm_any_lt(rsq30,rcutoff2))
618 /* Compute parameters for interactions between i and j atoms */
619 qq30 = _mm_mul_pd(iq3,jq0);
621 /* REACTION-FIELD ELECTROSTATICS */
622 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
623 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
625 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm_and_pd(velec,cutoff_mask);
629 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
630 velecsum = _mm_add_pd(velecsum,velec);
634 fscal = _mm_and_pd(fscal,cutoff_mask);
636 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
638 /* Calculate temporary vectorial force */
639 tx = _mm_mul_pd(fscal,dx30);
640 ty = _mm_mul_pd(fscal,dy30);
641 tz = _mm_mul_pd(fscal,dz30);
643 /* Update vectorial force */
644 fix3 = _mm_add_pd(fix3,tx);
645 fiy3 = _mm_add_pd(fiy3,ty);
646 fiz3 = _mm_add_pd(fiz3,tz);
648 fjx0 = _mm_add_pd(fjx0,tx);
649 fjy0 = _mm_add_pd(fjy0,ty);
650 fjz0 = _mm_add_pd(fjz0,tz);
654 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
656 /* Inner loop uses 170 flops */
659 /* End of innermost loop */
661 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
662 f+i_coord_offset,fshift+i_shift_offset);
665 /* Update potential energies */
666 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
667 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
669 /* Increment number of inner iterations */
670 inneriter += j_index_end - j_index_start;
672 /* Outer loop uses 26 flops */
675 /* Increment number of outer iterations */
678 /* Update outer/inner flops */
680 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
683 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
684 * Electrostatics interaction: ReactionField
685 * VdW interaction: LennardJones
686 * Geometry: Water4-Particle
687 * Calculate force/pot: Force
690 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
691 (t_nblist * gmx_restrict nlist,
692 rvec * gmx_restrict xx,
693 rvec * gmx_restrict ff,
694 t_forcerec * gmx_restrict fr,
695 t_mdatoms * gmx_restrict mdatoms,
696 nb_kernel_data_t * gmx_restrict kernel_data,
697 t_nrnb * gmx_restrict nrnb)
699 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
700 * just 0 for non-waters.
701 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
702 * jnr indices corresponding to data put in the four positions in the SIMD register.
704 int i_shift_offset,i_coord_offset,outeriter,inneriter;
705 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
707 int j_coord_offsetA,j_coord_offsetB;
708 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
710 real *shiftvec,*fshift,*x,*f;
711 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
713 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
715 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
717 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
719 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
720 int vdwjidx0A,vdwjidx0B;
721 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
722 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
723 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
724 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
725 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
726 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
729 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
732 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
733 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
734 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
735 real rswitch_scalar,d_scalar;
736 __m128d dummy_mask,cutoff_mask;
737 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
738 __m128d one = _mm_set1_pd(1.0);
739 __m128d two = _mm_set1_pd(2.0);
745 jindex = nlist->jindex;
747 shiftidx = nlist->shift;
749 shiftvec = fr->shift_vec[0];
750 fshift = fr->fshift[0];
751 facel = _mm_set1_pd(fr->epsfac);
752 charge = mdatoms->chargeA;
753 krf = _mm_set1_pd(fr->ic->k_rf);
754 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
755 crf = _mm_set1_pd(fr->ic->c_rf);
756 nvdwtype = fr->ntype;
758 vdwtype = mdatoms->typeA;
760 /* Setup water-specific parameters */
761 inr = nlist->iinr[0];
762 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
763 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
764 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
765 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
767 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
768 rcutoff_scalar = fr->rcoulomb;
769 rcutoff = _mm_set1_pd(rcutoff_scalar);
770 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
772 rswitch_scalar = fr->rvdw_switch;
773 rswitch = _mm_set1_pd(rswitch_scalar);
774 /* Setup switch parameters */
775 d_scalar = rcutoff_scalar-rswitch_scalar;
776 d = _mm_set1_pd(d_scalar);
777 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
778 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
779 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
780 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
781 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
782 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
784 /* Avoid stupid compiler warnings */
792 /* Start outer loop over neighborlists */
793 for(iidx=0; iidx<nri; iidx++)
795 /* Load shift vector for this list */
796 i_shift_offset = DIM*shiftidx[iidx];
798 /* Load limits for loop over neighbors */
799 j_index_start = jindex[iidx];
800 j_index_end = jindex[iidx+1];
802 /* Get outer coordinate index */
804 i_coord_offset = DIM*inr;
806 /* Load i particle coords and add shift vector */
807 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
808 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
810 fix0 = _mm_setzero_pd();
811 fiy0 = _mm_setzero_pd();
812 fiz0 = _mm_setzero_pd();
813 fix1 = _mm_setzero_pd();
814 fiy1 = _mm_setzero_pd();
815 fiz1 = _mm_setzero_pd();
816 fix2 = _mm_setzero_pd();
817 fiy2 = _mm_setzero_pd();
818 fiz2 = _mm_setzero_pd();
819 fix3 = _mm_setzero_pd();
820 fiy3 = _mm_setzero_pd();
821 fiz3 = _mm_setzero_pd();
823 /* Start inner kernel loop */
824 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
827 /* Get j neighbor index, and coordinate index */
830 j_coord_offsetA = DIM*jnrA;
831 j_coord_offsetB = DIM*jnrB;
833 /* load j atom coordinates */
834 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
837 /* Calculate displacement vector */
838 dx00 = _mm_sub_pd(ix0,jx0);
839 dy00 = _mm_sub_pd(iy0,jy0);
840 dz00 = _mm_sub_pd(iz0,jz0);
841 dx10 = _mm_sub_pd(ix1,jx0);
842 dy10 = _mm_sub_pd(iy1,jy0);
843 dz10 = _mm_sub_pd(iz1,jz0);
844 dx20 = _mm_sub_pd(ix2,jx0);
845 dy20 = _mm_sub_pd(iy2,jy0);
846 dz20 = _mm_sub_pd(iz2,jz0);
847 dx30 = _mm_sub_pd(ix3,jx0);
848 dy30 = _mm_sub_pd(iy3,jy0);
849 dz30 = _mm_sub_pd(iz3,jz0);
851 /* Calculate squared distance and things based on it */
852 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
853 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
854 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
855 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
857 rinv00 = gmx_mm_invsqrt_pd(rsq00);
858 rinv10 = gmx_mm_invsqrt_pd(rsq10);
859 rinv20 = gmx_mm_invsqrt_pd(rsq20);
860 rinv30 = gmx_mm_invsqrt_pd(rsq30);
862 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
863 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
864 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
865 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
867 /* Load parameters for j particles */
868 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
869 vdwjidx0A = 2*vdwtype[jnrA+0];
870 vdwjidx0B = 2*vdwtype[jnrB+0];
872 fjx0 = _mm_setzero_pd();
873 fjy0 = _mm_setzero_pd();
874 fjz0 = _mm_setzero_pd();
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 if (gmx_mm_any_lt(rsq00,rcutoff2))
883 r00 = _mm_mul_pd(rsq00,rinv00);
885 /* Compute parameters for interactions between i and j atoms */
886 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
887 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
889 /* LENNARD-JONES DISPERSION/REPULSION */
891 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
892 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
893 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
894 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
895 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
897 d = _mm_sub_pd(r00,rswitch);
898 d = _mm_max_pd(d,_mm_setzero_pd());
899 d2 = _mm_mul_pd(d,d);
900 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)))))));
902 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
904 /* Evaluate switch function */
905 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
906 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
907 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
911 fscal = _mm_and_pd(fscal,cutoff_mask);
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_pd(fscal,dx00);
915 ty = _mm_mul_pd(fscal,dy00);
916 tz = _mm_mul_pd(fscal,dz00);
918 /* Update vectorial force */
919 fix0 = _mm_add_pd(fix0,tx);
920 fiy0 = _mm_add_pd(fiy0,ty);
921 fiz0 = _mm_add_pd(fiz0,tz);
923 fjx0 = _mm_add_pd(fjx0,tx);
924 fjy0 = _mm_add_pd(fjy0,ty);
925 fjz0 = _mm_add_pd(fjz0,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq10,rcutoff2))
936 /* Compute parameters for interactions between i and j atoms */
937 qq10 = _mm_mul_pd(iq1,jq0);
939 /* REACTION-FIELD ELECTROSTATICS */
940 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
942 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
946 fscal = _mm_and_pd(fscal,cutoff_mask);
948 /* Calculate temporary vectorial force */
949 tx = _mm_mul_pd(fscal,dx10);
950 ty = _mm_mul_pd(fscal,dy10);
951 tz = _mm_mul_pd(fscal,dz10);
953 /* Update vectorial force */
954 fix1 = _mm_add_pd(fix1,tx);
955 fiy1 = _mm_add_pd(fiy1,ty);
956 fiz1 = _mm_add_pd(fiz1,tz);
958 fjx0 = _mm_add_pd(fjx0,tx);
959 fjy0 = _mm_add_pd(fjy0,ty);
960 fjz0 = _mm_add_pd(fjz0,tz);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq20,rcutoff2))
971 /* Compute parameters for interactions between i and j atoms */
972 qq20 = _mm_mul_pd(iq2,jq0);
974 /* REACTION-FIELD ELECTROSTATICS */
975 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
977 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
981 fscal = _mm_and_pd(fscal,cutoff_mask);
983 /* Calculate temporary vectorial force */
984 tx = _mm_mul_pd(fscal,dx20);
985 ty = _mm_mul_pd(fscal,dy20);
986 tz = _mm_mul_pd(fscal,dz20);
988 /* Update vectorial force */
989 fix2 = _mm_add_pd(fix2,tx);
990 fiy2 = _mm_add_pd(fiy2,ty);
991 fiz2 = _mm_add_pd(fiz2,tz);
993 fjx0 = _mm_add_pd(fjx0,tx);
994 fjy0 = _mm_add_pd(fjy0,ty);
995 fjz0 = _mm_add_pd(fjz0,tz);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 if (gmx_mm_any_lt(rsq30,rcutoff2))
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq30 = _mm_mul_pd(iq3,jq0);
1009 /* REACTION-FIELD ELECTROSTATICS */
1010 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1012 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1016 fscal = _mm_and_pd(fscal,cutoff_mask);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_pd(fscal,dx30);
1020 ty = _mm_mul_pd(fscal,dy30);
1021 tz = _mm_mul_pd(fscal,dz30);
1023 /* Update vectorial force */
1024 fix3 = _mm_add_pd(fix3,tx);
1025 fiy3 = _mm_add_pd(fiy3,ty);
1026 fiz3 = _mm_add_pd(fiz3,tz);
1028 fjx0 = _mm_add_pd(fjx0,tx);
1029 fjy0 = _mm_add_pd(fjy0,ty);
1030 fjz0 = _mm_add_pd(fjz0,tz);
1034 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1036 /* Inner loop uses 149 flops */
1039 if(jidx<j_index_end)
1043 j_coord_offsetA = DIM*jnrA;
1045 /* load j atom coordinates */
1046 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1049 /* Calculate displacement vector */
1050 dx00 = _mm_sub_pd(ix0,jx0);
1051 dy00 = _mm_sub_pd(iy0,jy0);
1052 dz00 = _mm_sub_pd(iz0,jz0);
1053 dx10 = _mm_sub_pd(ix1,jx0);
1054 dy10 = _mm_sub_pd(iy1,jy0);
1055 dz10 = _mm_sub_pd(iz1,jz0);
1056 dx20 = _mm_sub_pd(ix2,jx0);
1057 dy20 = _mm_sub_pd(iy2,jy0);
1058 dz20 = _mm_sub_pd(iz2,jz0);
1059 dx30 = _mm_sub_pd(ix3,jx0);
1060 dy30 = _mm_sub_pd(iy3,jy0);
1061 dz30 = _mm_sub_pd(iz3,jz0);
1063 /* Calculate squared distance and things based on it */
1064 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1065 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1066 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1067 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1069 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1070 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1071 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1072 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1074 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1075 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1076 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1077 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1079 /* Load parameters for j particles */
1080 jq0 = _mm_load_sd(charge+jnrA+0);
1081 vdwjidx0A = 2*vdwtype[jnrA+0];
1083 fjx0 = _mm_setzero_pd();
1084 fjy0 = _mm_setzero_pd();
1085 fjz0 = _mm_setzero_pd();
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 if (gmx_mm_any_lt(rsq00,rcutoff2))
1094 r00 = _mm_mul_pd(rsq00,rinv00);
1096 /* Compute parameters for interactions between i and j atoms */
1097 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1099 /* LENNARD-JONES DISPERSION/REPULSION */
1101 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1102 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1103 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1104 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1105 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1107 d = _mm_sub_pd(r00,rswitch);
1108 d = _mm_max_pd(d,_mm_setzero_pd());
1109 d2 = _mm_mul_pd(d,d);
1110 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)))))));
1112 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1114 /* Evaluate switch function */
1115 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1116 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1117 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1121 fscal = _mm_and_pd(fscal,cutoff_mask);
1123 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1125 /* Calculate temporary vectorial force */
1126 tx = _mm_mul_pd(fscal,dx00);
1127 ty = _mm_mul_pd(fscal,dy00);
1128 tz = _mm_mul_pd(fscal,dz00);
1130 /* Update vectorial force */
1131 fix0 = _mm_add_pd(fix0,tx);
1132 fiy0 = _mm_add_pd(fiy0,ty);
1133 fiz0 = _mm_add_pd(fiz0,tz);
1135 fjx0 = _mm_add_pd(fjx0,tx);
1136 fjy0 = _mm_add_pd(fjy0,ty);
1137 fjz0 = _mm_add_pd(fjz0,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 if (gmx_mm_any_lt(rsq10,rcutoff2))
1148 /* Compute parameters for interactions between i and j atoms */
1149 qq10 = _mm_mul_pd(iq1,jq0);
1151 /* REACTION-FIELD ELECTROSTATICS */
1152 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1154 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1158 fscal = _mm_and_pd(fscal,cutoff_mask);
1160 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_pd(fscal,dx10);
1164 ty = _mm_mul_pd(fscal,dy10);
1165 tz = _mm_mul_pd(fscal,dz10);
1167 /* Update vectorial force */
1168 fix1 = _mm_add_pd(fix1,tx);
1169 fiy1 = _mm_add_pd(fiy1,ty);
1170 fiz1 = _mm_add_pd(fiz1,tz);
1172 fjx0 = _mm_add_pd(fjx0,tx);
1173 fjy0 = _mm_add_pd(fjy0,ty);
1174 fjz0 = _mm_add_pd(fjz0,tz);
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1182 if (gmx_mm_any_lt(rsq20,rcutoff2))
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq20 = _mm_mul_pd(iq2,jq0);
1188 /* REACTION-FIELD ELECTROSTATICS */
1189 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1191 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1195 fscal = _mm_and_pd(fscal,cutoff_mask);
1197 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1199 /* Calculate temporary vectorial force */
1200 tx = _mm_mul_pd(fscal,dx20);
1201 ty = _mm_mul_pd(fscal,dy20);
1202 tz = _mm_mul_pd(fscal,dz20);
1204 /* Update vectorial force */
1205 fix2 = _mm_add_pd(fix2,tx);
1206 fiy2 = _mm_add_pd(fiy2,ty);
1207 fiz2 = _mm_add_pd(fiz2,tz);
1209 fjx0 = _mm_add_pd(fjx0,tx);
1210 fjy0 = _mm_add_pd(fjy0,ty);
1211 fjz0 = _mm_add_pd(fjz0,tz);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 if (gmx_mm_any_lt(rsq30,rcutoff2))
1222 /* Compute parameters for interactions between i and j atoms */
1223 qq30 = _mm_mul_pd(iq3,jq0);
1225 /* REACTION-FIELD ELECTROSTATICS */
1226 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1228 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1232 fscal = _mm_and_pd(fscal,cutoff_mask);
1234 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1236 /* Calculate temporary vectorial force */
1237 tx = _mm_mul_pd(fscal,dx30);
1238 ty = _mm_mul_pd(fscal,dy30);
1239 tz = _mm_mul_pd(fscal,dz30);
1241 /* Update vectorial force */
1242 fix3 = _mm_add_pd(fix3,tx);
1243 fiy3 = _mm_add_pd(fiy3,ty);
1244 fiz3 = _mm_add_pd(fiz3,tz);
1246 fjx0 = _mm_add_pd(fjx0,tx);
1247 fjy0 = _mm_add_pd(fjy0,ty);
1248 fjz0 = _mm_add_pd(fjz0,tz);
1252 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1254 /* Inner loop uses 149 flops */
1257 /* End of innermost loop */
1259 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1260 f+i_coord_offset,fshift+i_shift_offset);
1262 /* Increment number of inner iterations */
1263 inneriter += j_index_end - j_index_start;
1265 /* Outer loop uses 24 flops */
1268 /* Increment number of outer iterations */
1271 /* Update outer/inner flops */
1273 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*149);