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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse2_double.c
bloba12d6de4ca3d15cfb833c2cb26f5089525991c49
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
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27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse2_double.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
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)
65 {
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 refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
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;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
76 real rcutoff_scalar;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
79 int vdwioffset0;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwioffset1;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 int vdwioffset2;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwioffset3;
86 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
87 int vdwjidx0A,vdwjidx0B;
88 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 real *charge;
95 int nvdwtype;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 int *vdwtype;
98 real *vdwparam;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
101 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
102 real rswitch_scalar,d_scalar;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
107 x = xx[0];
108 f = ff[0];
109
110 nri = nlist->nri;
111 iinr = nlist->iinr;
112 jindex = nlist->jindex;
113 jjnr = nlist->jjnr;
114 shiftidx = nlist->shift;
115 gid = nlist->gid;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->ic->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
124 vdwparam = fr->nbfp;
125 vdwtype = mdatoms->typeA;
126
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
130 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
131 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133
134 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
135 rcutoff_scalar = fr->ic->rcoulomb;
136 rcutoff = _mm_set1_pd(rcutoff_scalar);
137 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
138
139 rswitch_scalar = fr->ic->rvdw_switch;
140 rswitch = _mm_set1_pd(rswitch_scalar);
141 /* Setup switch parameters */
142 d_scalar = rcutoff_scalar-rswitch_scalar;
143 d = _mm_set1_pd(d_scalar);
144 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
145 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
146 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
147 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
148 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = 0;
153 j_coord_offsetA = 0;
154 j_coord_offsetB = 0;
155
156 outeriter = 0;
157 inneriter = 0;
158
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
161 {
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
164
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
168
169 /* Get outer coordinate index */
170 inr = iinr[iidx];
171 i_coord_offset = DIM*inr;
172
173 /* Load i particle coords and add shift vector */
174 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
175 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176
177 fix0 = _mm_setzero_pd();
178 fiy0 = _mm_setzero_pd();
179 fiz0 = _mm_setzero_pd();
180 fix1 = _mm_setzero_pd();
181 fiy1 = _mm_setzero_pd();
182 fiz1 = _mm_setzero_pd();
183 fix2 = _mm_setzero_pd();
184 fiy2 = _mm_setzero_pd();
185 fiz2 = _mm_setzero_pd();
186 fix3 = _mm_setzero_pd();
187 fiy3 = _mm_setzero_pd();
188 fiz3 = _mm_setzero_pd();
189
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
193
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
196 {
197
198 /* Get j neighbor index, and coordinate index */
199 jnrA = jjnr[jidx];
200 jnrB = jjnr[jidx+1];
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0);
207
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx10 = _mm_sub_pd(ix1,jx0);
213 dy10 = _mm_sub_pd(iy1,jy0);
214 dz10 = _mm_sub_pd(iz1,jz0);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
218 dx30 = _mm_sub_pd(ix3,jx0);
219 dy30 = _mm_sub_pd(iy3,jy0);
220 dz30 = _mm_sub_pd(iz3,jz0);
221
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
224 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
225 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
226 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
227
228 rinv00 = sse2_invsqrt_d(rsq00);
229 rinv10 = sse2_invsqrt_d(rsq10);
230 rinv20 = sse2_invsqrt_d(rsq20);
231 rinv30 = sse2_invsqrt_d(rsq30);
232
233 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
234 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
235 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
236 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
237
238 /* Load parameters for j particles */
239 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242
243 fjx0 = _mm_setzero_pd();
244 fjy0 = _mm_setzero_pd();
245 fjz0 = _mm_setzero_pd();
246
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
250
251 if (gmx_mm_any_lt(rsq00,rcutoff2))
252 {
253
254 r00 = _mm_mul_pd(rsq00,rinv00);
255
256 /* Compute parameters for interactions between i and j atoms */
257 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
258 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
259
260 /* LENNARD-JONES DISPERSION/REPULSION */
261
262 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
263 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
264 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
265 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
266 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
267
268 d = _mm_sub_pd(r00,rswitch);
269 d = _mm_max_pd(d,_mm_setzero_pd());
270 d2 = _mm_mul_pd(d,d);
271 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)))))));
272
273 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
274
275 /* Evaluate switch function */
276 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
277 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
278 vvdw = _mm_mul_pd(vvdw,sw);
279 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
280
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 vvdw = _mm_and_pd(vvdw,cutoff_mask);
283 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
284
285 fscal = fvdw;
286
287 fscal = _mm_and_pd(fscal,cutoff_mask);
288
289 /* Calculate temporary vectorial force */
290 tx = _mm_mul_pd(fscal,dx00);
291 ty = _mm_mul_pd(fscal,dy00);
292 tz = _mm_mul_pd(fscal,dz00);
293
294 /* Update vectorial force */
295 fix0 = _mm_add_pd(fix0,tx);
296 fiy0 = _mm_add_pd(fiy0,ty);
297 fiz0 = _mm_add_pd(fiz0,tz);
298
299 fjx0 = _mm_add_pd(fjx0,tx);
300 fjy0 = _mm_add_pd(fjy0,ty);
301 fjz0 = _mm_add_pd(fjz0,tz);
302
303 }
304
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
308
309 if (gmx_mm_any_lt(rsq10,rcutoff2))
310 {
311
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm_mul_pd(iq1,jq0);
314
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
317 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
318
319 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
320
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_pd(velec,cutoff_mask);
323 velecsum = _mm_add_pd(velecsum,velec);
324
325 fscal = felec;
326
327 fscal = _mm_and_pd(fscal,cutoff_mask);
328
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx10);
331 ty = _mm_mul_pd(fscal,dy10);
332 tz = _mm_mul_pd(fscal,dz10);
333
334 /* Update vectorial force */
335 fix1 = _mm_add_pd(fix1,tx);
336 fiy1 = _mm_add_pd(fiy1,ty);
337 fiz1 = _mm_add_pd(fiz1,tz);
338
339 fjx0 = _mm_add_pd(fjx0,tx);
340 fjy0 = _mm_add_pd(fjy0,ty);
341 fjz0 = _mm_add_pd(fjz0,tz);
342
343 }
344
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
348
349 if (gmx_mm_any_lt(rsq20,rcutoff2))
350 {
351
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm_mul_pd(iq2,jq0);
354
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
357 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
358
359 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
360
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_and_pd(velec,cutoff_mask);
363 velecsum = _mm_add_pd(velecsum,velec);
364
365 fscal = felec;
366
367 fscal = _mm_and_pd(fscal,cutoff_mask);
368
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_pd(fscal,dx20);
371 ty = _mm_mul_pd(fscal,dy20);
372 tz = _mm_mul_pd(fscal,dz20);
373
374 /* Update vectorial force */
375 fix2 = _mm_add_pd(fix2,tx);
376 fiy2 = _mm_add_pd(fiy2,ty);
377 fiz2 = _mm_add_pd(fiz2,tz);
378
379 fjx0 = _mm_add_pd(fjx0,tx);
380 fjy0 = _mm_add_pd(fjy0,ty);
381 fjz0 = _mm_add_pd(fjz0,tz);
382
383 }
384
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
388
389 if (gmx_mm_any_lt(rsq30,rcutoff2))
390 {
391
392 /* Compute parameters for interactions between i and j atoms */
393 qq30 = _mm_mul_pd(iq3,jq0);
394
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
397 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
398
399 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
400
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velec = _mm_and_pd(velec,cutoff_mask);
403 velecsum = _mm_add_pd(velecsum,velec);
404
405 fscal = felec;
406
407 fscal = _mm_and_pd(fscal,cutoff_mask);
408
409 /* Calculate temporary vectorial force */
410 tx = _mm_mul_pd(fscal,dx30);
411 ty = _mm_mul_pd(fscal,dy30);
412 tz = _mm_mul_pd(fscal,dz30);
413
414 /* Update vectorial force */
415 fix3 = _mm_add_pd(fix3,tx);
416 fiy3 = _mm_add_pd(fiy3,ty);
417 fiz3 = _mm_add_pd(fiz3,tz);
418
419 fjx0 = _mm_add_pd(fjx0,tx);
420 fjy0 = _mm_add_pd(fjy0,ty);
421 fjz0 = _mm_add_pd(fjz0,tz);
422
423 }
424
425 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
426
427 /* Inner loop uses 170 flops */
428 }
429
430 if(jidx<j_index_end)
431 {
432
433 jnrA = jjnr[jidx];
434 j_coord_offsetA = DIM*jnrA;
435
436 /* load j atom coordinates */
437 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
438 &jx0,&jy0,&jz0);
439
440 /* Calculate displacement vector */
441 dx00 = _mm_sub_pd(ix0,jx0);
442 dy00 = _mm_sub_pd(iy0,jy0);
443 dz00 = _mm_sub_pd(iz0,jz0);
444 dx10 = _mm_sub_pd(ix1,jx0);
445 dy10 = _mm_sub_pd(iy1,jy0);
446 dz10 = _mm_sub_pd(iz1,jz0);
447 dx20 = _mm_sub_pd(ix2,jx0);
448 dy20 = _mm_sub_pd(iy2,jy0);
449 dz20 = _mm_sub_pd(iz2,jz0);
450 dx30 = _mm_sub_pd(ix3,jx0);
451 dy30 = _mm_sub_pd(iy3,jy0);
452 dz30 = _mm_sub_pd(iz3,jz0);
453
454 /* Calculate squared distance and things based on it */
455 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
456 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
457 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
458 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
459
460 rinv00 = sse2_invsqrt_d(rsq00);
461 rinv10 = sse2_invsqrt_d(rsq10);
462 rinv20 = sse2_invsqrt_d(rsq20);
463 rinv30 = sse2_invsqrt_d(rsq30);
464
465 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
466 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
467 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
468 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
469
470 /* Load parameters for j particles */
471 jq0 = _mm_load_sd(charge+jnrA+0);
472 vdwjidx0A = 2*vdwtype[jnrA+0];
473
474 fjx0 = _mm_setzero_pd();
475 fjy0 = _mm_setzero_pd();
476 fjz0 = _mm_setzero_pd();
477
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
481
482 if (gmx_mm_any_lt(rsq00,rcutoff2))
483 {
484
485 r00 = _mm_mul_pd(rsq00,rinv00);
486
487 /* Compute parameters for interactions between i and j atoms */
488 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
489
490 /* LENNARD-JONES DISPERSION/REPULSION */
491
492 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
493 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
494 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
495 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
496 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
497
498 d = _mm_sub_pd(r00,rswitch);
499 d = _mm_max_pd(d,_mm_setzero_pd());
500 d2 = _mm_mul_pd(d,d);
501 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)))))));
502
503 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
504
505 /* Evaluate switch function */
506 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
507 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
508 vvdw = _mm_mul_pd(vvdw,sw);
509 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
510
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 vvdw = _mm_and_pd(vvdw,cutoff_mask);
513 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
514 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
515
516 fscal = fvdw;
517
518 fscal = _mm_and_pd(fscal,cutoff_mask);
519
520 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
521
522 /* Calculate temporary vectorial force */
523 tx = _mm_mul_pd(fscal,dx00);
524 ty = _mm_mul_pd(fscal,dy00);
525 tz = _mm_mul_pd(fscal,dz00);
526
527 /* Update vectorial force */
528 fix0 = _mm_add_pd(fix0,tx);
529 fiy0 = _mm_add_pd(fiy0,ty);
530 fiz0 = _mm_add_pd(fiz0,tz);
531
532 fjx0 = _mm_add_pd(fjx0,tx);
533 fjy0 = _mm_add_pd(fjy0,ty);
534 fjz0 = _mm_add_pd(fjz0,tz);
535
536 }
537
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
541
542 if (gmx_mm_any_lt(rsq10,rcutoff2))
543 {
544
545 /* Compute parameters for interactions between i and j atoms */
546 qq10 = _mm_mul_pd(iq1,jq0);
547
548 /* REACTION-FIELD ELECTROSTATICS */
549 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
550 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
551
552 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
553
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_and_pd(velec,cutoff_mask);
556 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
557 velecsum = _mm_add_pd(velecsum,velec);
558
559 fscal = felec;
560
561 fscal = _mm_and_pd(fscal,cutoff_mask);
562
563 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_pd(fscal,dx10);
567 ty = _mm_mul_pd(fscal,dy10);
568 tz = _mm_mul_pd(fscal,dz10);
569
570 /* Update vectorial force */
571 fix1 = _mm_add_pd(fix1,tx);
572 fiy1 = _mm_add_pd(fiy1,ty);
573 fiz1 = _mm_add_pd(fiz1,tz);
574
575 fjx0 = _mm_add_pd(fjx0,tx);
576 fjy0 = _mm_add_pd(fjy0,ty);
577 fjz0 = _mm_add_pd(fjz0,tz);
578
579 }
580
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
584
585 if (gmx_mm_any_lt(rsq20,rcutoff2))
586 {
587
588 /* Compute parameters for interactions between i and j atoms */
589 qq20 = _mm_mul_pd(iq2,jq0);
590
591 /* REACTION-FIELD ELECTROSTATICS */
592 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
593 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
594
595 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
596
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm_and_pd(velec,cutoff_mask);
599 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
600 velecsum = _mm_add_pd(velecsum,velec);
601
602 fscal = felec;
603
604 fscal = _mm_and_pd(fscal,cutoff_mask);
605
606 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
607
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_pd(fscal,dx20);
610 ty = _mm_mul_pd(fscal,dy20);
611 tz = _mm_mul_pd(fscal,dz20);
612
613 /* Update vectorial force */
614 fix2 = _mm_add_pd(fix2,tx);
615 fiy2 = _mm_add_pd(fiy2,ty);
616 fiz2 = _mm_add_pd(fiz2,tz);
617
618 fjx0 = _mm_add_pd(fjx0,tx);
619 fjy0 = _mm_add_pd(fjy0,ty);
620 fjz0 = _mm_add_pd(fjz0,tz);
621
622 }
623
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
627
628 if (gmx_mm_any_lt(rsq30,rcutoff2))
629 {
630
631 /* Compute parameters for interactions between i and j atoms */
632 qq30 = _mm_mul_pd(iq3,jq0);
633
634 /* REACTION-FIELD ELECTROSTATICS */
635 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
636 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
637
638 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
639
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm_and_pd(velec,cutoff_mask);
642 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
643 velecsum = _mm_add_pd(velecsum,velec);
644
645 fscal = felec;
646
647 fscal = _mm_and_pd(fscal,cutoff_mask);
648
649 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
650
651 /* Calculate temporary vectorial force */
652 tx = _mm_mul_pd(fscal,dx30);
653 ty = _mm_mul_pd(fscal,dy30);
654 tz = _mm_mul_pd(fscal,dz30);
655
656 /* Update vectorial force */
657 fix3 = _mm_add_pd(fix3,tx);
658 fiy3 = _mm_add_pd(fiy3,ty);
659 fiz3 = _mm_add_pd(fiz3,tz);
660
661 fjx0 = _mm_add_pd(fjx0,tx);
662 fjy0 = _mm_add_pd(fjy0,ty);
663 fjz0 = _mm_add_pd(fjz0,tz);
664
665 }
666
667 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
668
669 /* Inner loop uses 170 flops */
670 }
671
672 /* End of innermost loop */
673
674 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
675 f+i_coord_offset,fshift+i_shift_offset);
676
677 ggid = gid[iidx];
678 /* Update potential energies */
679 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
680 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
681
682 /* Increment number of inner iterations */
683 inneriter += j_index_end - j_index_start;
684
685 /* Outer loop uses 26 flops */
686 }
687
688 /* Increment number of outer iterations */
689 outeriter += nri;
690
691 /* Update outer/inner flops */
692
693 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
694 }
695 /*
696 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
697 * Electrostatics interaction: ReactionField
698 * VdW interaction: LennardJones
699 * Geometry: Water4-Particle
700 * Calculate force/pot: Force
701 */
702 void
703 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
704 (t_nblist * gmx_restrict nlist,
705 rvec * gmx_restrict xx,
706 rvec * gmx_restrict ff,
707 struct t_forcerec * gmx_restrict fr,
708 t_mdatoms * gmx_restrict mdatoms,
709 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
710 t_nrnb * gmx_restrict nrnb)
711 {
712 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
713 * just 0 for non-waters.
714 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
715 * jnr indices corresponding to data put in the four positions in the SIMD register.
716 */
717 int i_shift_offset,i_coord_offset,outeriter,inneriter;
718 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
719 int jnrA,jnrB;
720 int j_coord_offsetA,j_coord_offsetB;
721 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
722 real rcutoff_scalar;
723 real *shiftvec,*fshift,*x,*f;
724 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
725 int vdwioffset0;
726 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
727 int vdwioffset1;
728 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
729 int vdwioffset2;
730 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
731 int vdwioffset3;
732 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
733 int vdwjidx0A,vdwjidx0B;
734 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
735 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
736 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
737 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
738 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
739 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
740 real *charge;
741 int nvdwtype;
742 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
743 int *vdwtype;
744 real *vdwparam;
745 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
746 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
747 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
748 real rswitch_scalar,d_scalar;
749 __m128d dummy_mask,cutoff_mask;
750 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
751 __m128d one = _mm_set1_pd(1.0);
752 __m128d two = _mm_set1_pd(2.0);
753 x = xx[0];
754 f = ff[0];
755
756 nri = nlist->nri;
757 iinr = nlist->iinr;
758 jindex = nlist->jindex;
759 jjnr = nlist->jjnr;
760 shiftidx = nlist->shift;
761 gid = nlist->gid;
762 shiftvec = fr->shift_vec[0];
763 fshift = fr->fshift[0];
764 facel = _mm_set1_pd(fr->ic->epsfac);
765 charge = mdatoms->chargeA;
766 krf = _mm_set1_pd(fr->ic->k_rf);
767 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
768 crf = _mm_set1_pd(fr->ic->c_rf);
769 nvdwtype = fr->ntype;
770 vdwparam = fr->nbfp;
771 vdwtype = mdatoms->typeA;
772
773 /* Setup water-specific parameters */
774 inr = nlist->iinr[0];
775 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
776 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
777 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
778 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
779
780 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
781 rcutoff_scalar = fr->ic->rcoulomb;
782 rcutoff = _mm_set1_pd(rcutoff_scalar);
783 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
784
785 rswitch_scalar = fr->ic->rvdw_switch;
786 rswitch = _mm_set1_pd(rswitch_scalar);
787 /* Setup switch parameters */
788 d_scalar = rcutoff_scalar-rswitch_scalar;
789 d = _mm_set1_pd(d_scalar);
790 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
791 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
792 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
793 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
794 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
795 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
796
797 /* Avoid stupid compiler warnings */
798 jnrA = jnrB = 0;
799 j_coord_offsetA = 0;
800 j_coord_offsetB = 0;
801
802 outeriter = 0;
803 inneriter = 0;
804
805 /* Start outer loop over neighborlists */
806 for(iidx=0; iidx<nri; iidx++)
807 {
808 /* Load shift vector for this list */
809 i_shift_offset = DIM*shiftidx[iidx];
810
811 /* Load limits for loop over neighbors */
812 j_index_start = jindex[iidx];
813 j_index_end = jindex[iidx+1];
814
815 /* Get outer coordinate index */
816 inr = iinr[iidx];
817 i_coord_offset = DIM*inr;
818
819 /* Load i particle coords and add shift vector */
820 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
821 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
822
823 fix0 = _mm_setzero_pd();
824 fiy0 = _mm_setzero_pd();
825 fiz0 = _mm_setzero_pd();
826 fix1 = _mm_setzero_pd();
827 fiy1 = _mm_setzero_pd();
828 fiz1 = _mm_setzero_pd();
829 fix2 = _mm_setzero_pd();
830 fiy2 = _mm_setzero_pd();
831 fiz2 = _mm_setzero_pd();
832 fix3 = _mm_setzero_pd();
833 fiy3 = _mm_setzero_pd();
834 fiz3 = _mm_setzero_pd();
835
836 /* Start inner kernel loop */
837 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
838 {
839
840 /* Get j neighbor index, and coordinate index */
841 jnrA = jjnr[jidx];
842 jnrB = jjnr[jidx+1];
843 j_coord_offsetA = DIM*jnrA;
844 j_coord_offsetB = DIM*jnrB;
845
846 /* load j atom coordinates */
847 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
848 &jx0,&jy0,&jz0);
849
850 /* Calculate displacement vector */
851 dx00 = _mm_sub_pd(ix0,jx0);
852 dy00 = _mm_sub_pd(iy0,jy0);
853 dz00 = _mm_sub_pd(iz0,jz0);
854 dx10 = _mm_sub_pd(ix1,jx0);
855 dy10 = _mm_sub_pd(iy1,jy0);
856 dz10 = _mm_sub_pd(iz1,jz0);
857 dx20 = _mm_sub_pd(ix2,jx0);
858 dy20 = _mm_sub_pd(iy2,jy0);
859 dz20 = _mm_sub_pd(iz2,jz0);
860 dx30 = _mm_sub_pd(ix3,jx0);
861 dy30 = _mm_sub_pd(iy3,jy0);
862 dz30 = _mm_sub_pd(iz3,jz0);
863
864 /* Calculate squared distance and things based on it */
865 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
866 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
867 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
868 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
869
870 rinv00 = sse2_invsqrt_d(rsq00);
871 rinv10 = sse2_invsqrt_d(rsq10);
872 rinv20 = sse2_invsqrt_d(rsq20);
873 rinv30 = sse2_invsqrt_d(rsq30);
874
875 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
876 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
877 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
878 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
879
880 /* Load parameters for j particles */
881 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
882 vdwjidx0A = 2*vdwtype[jnrA+0];
883 vdwjidx0B = 2*vdwtype[jnrB+0];
884
885 fjx0 = _mm_setzero_pd();
886 fjy0 = _mm_setzero_pd();
887 fjz0 = _mm_setzero_pd();
888
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
892
893 if (gmx_mm_any_lt(rsq00,rcutoff2))
894 {
895
896 r00 = _mm_mul_pd(rsq00,rinv00);
897
898 /* Compute parameters for interactions between i and j atoms */
899 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
900 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
901
902 /* LENNARD-JONES DISPERSION/REPULSION */
903
904 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
905 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
906 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
907 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
908 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
909
910 d = _mm_sub_pd(r00,rswitch);
911 d = _mm_max_pd(d,_mm_setzero_pd());
912 d2 = _mm_mul_pd(d,d);
913 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)))))));
914
915 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
916
917 /* Evaluate switch function */
918 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
919 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
920 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
921
922 fscal = fvdw;
923
924 fscal = _mm_and_pd(fscal,cutoff_mask);
925
926 /* Calculate temporary vectorial force */
927 tx = _mm_mul_pd(fscal,dx00);
928 ty = _mm_mul_pd(fscal,dy00);
929 tz = _mm_mul_pd(fscal,dz00);
930
931 /* Update vectorial force */
932 fix0 = _mm_add_pd(fix0,tx);
933 fiy0 = _mm_add_pd(fiy0,ty);
934 fiz0 = _mm_add_pd(fiz0,tz);
935
936 fjx0 = _mm_add_pd(fjx0,tx);
937 fjy0 = _mm_add_pd(fjy0,ty);
938 fjz0 = _mm_add_pd(fjz0,tz);
939
940 }
941
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
945
946 if (gmx_mm_any_lt(rsq10,rcutoff2))
947 {
948
949 /* Compute parameters for interactions between i and j atoms */
950 qq10 = _mm_mul_pd(iq1,jq0);
951
952 /* REACTION-FIELD ELECTROSTATICS */
953 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
954
955 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
956
957 fscal = felec;
958
959 fscal = _mm_and_pd(fscal,cutoff_mask);
960
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_pd(fscal,dx10);
963 ty = _mm_mul_pd(fscal,dy10);
964 tz = _mm_mul_pd(fscal,dz10);
965
966 /* Update vectorial force */
967 fix1 = _mm_add_pd(fix1,tx);
968 fiy1 = _mm_add_pd(fiy1,ty);
969 fiz1 = _mm_add_pd(fiz1,tz);
970
971 fjx0 = _mm_add_pd(fjx0,tx);
972 fjy0 = _mm_add_pd(fjy0,ty);
973 fjz0 = _mm_add_pd(fjz0,tz);
974
975 }
976
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
980
981 if (gmx_mm_any_lt(rsq20,rcutoff2))
982 {
983
984 /* Compute parameters for interactions between i and j atoms */
985 qq20 = _mm_mul_pd(iq2,jq0);
986
987 /* REACTION-FIELD ELECTROSTATICS */
988 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
989
990 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
991
992 fscal = felec;
993
994 fscal = _mm_and_pd(fscal,cutoff_mask);
995
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_pd(fscal,dx20);
998 ty = _mm_mul_pd(fscal,dy20);
999 tz = _mm_mul_pd(fscal,dz20);
1000
1001 /* Update vectorial force */
1002 fix2 = _mm_add_pd(fix2,tx);
1003 fiy2 = _mm_add_pd(fiy2,ty);
1004 fiz2 = _mm_add_pd(fiz2,tz);
1005
1006 fjx0 = _mm_add_pd(fjx0,tx);
1007 fjy0 = _mm_add_pd(fjy0,ty);
1008 fjz0 = _mm_add_pd(fjz0,tz);
1009
1010 }
1011
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1015
1016 if (gmx_mm_any_lt(rsq30,rcutoff2))
1017 {
1018
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq30 = _mm_mul_pd(iq3,jq0);
1021
1022 /* REACTION-FIELD ELECTROSTATICS */
1023 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1024
1025 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1026
1027 fscal = felec;
1028
1029 fscal = _mm_and_pd(fscal,cutoff_mask);
1030
1031 /* Calculate temporary vectorial force */
1032 tx = _mm_mul_pd(fscal,dx30);
1033 ty = _mm_mul_pd(fscal,dy30);
1034 tz = _mm_mul_pd(fscal,dz30);
1035
1036 /* Update vectorial force */
1037 fix3 = _mm_add_pd(fix3,tx);
1038 fiy3 = _mm_add_pd(fiy3,ty);
1039 fiz3 = _mm_add_pd(fiz3,tz);
1040
1041 fjx0 = _mm_add_pd(fjx0,tx);
1042 fjy0 = _mm_add_pd(fjy0,ty);
1043 fjz0 = _mm_add_pd(fjz0,tz);
1044
1045 }
1046
1047 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1048
1049 /* Inner loop uses 149 flops */
1050 }
1051
1052 if(jidx<j_index_end)
1053 {
1054
1055 jnrA = jjnr[jidx];
1056 j_coord_offsetA = DIM*jnrA;
1057
1058 /* load j atom coordinates */
1059 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1060 &jx0,&jy0,&jz0);
1061
1062 /* Calculate displacement vector */
1063 dx00 = _mm_sub_pd(ix0,jx0);
1064 dy00 = _mm_sub_pd(iy0,jy0);
1065 dz00 = _mm_sub_pd(iz0,jz0);
1066 dx10 = _mm_sub_pd(ix1,jx0);
1067 dy10 = _mm_sub_pd(iy1,jy0);
1068 dz10 = _mm_sub_pd(iz1,jz0);
1069 dx20 = _mm_sub_pd(ix2,jx0);
1070 dy20 = _mm_sub_pd(iy2,jy0);
1071 dz20 = _mm_sub_pd(iz2,jz0);
1072 dx30 = _mm_sub_pd(ix3,jx0);
1073 dy30 = _mm_sub_pd(iy3,jy0);
1074 dz30 = _mm_sub_pd(iz3,jz0);
1075
1076 /* Calculate squared distance and things based on it */
1077 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1078 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1079 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1080 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1081
1082 rinv00 = sse2_invsqrt_d(rsq00);
1083 rinv10 = sse2_invsqrt_d(rsq10);
1084 rinv20 = sse2_invsqrt_d(rsq20);
1085 rinv30 = sse2_invsqrt_d(rsq30);
1086
1087 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1088 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1089 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1090 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1091
1092 /* Load parameters for j particles */
1093 jq0 = _mm_load_sd(charge+jnrA+0);
1094 vdwjidx0A = 2*vdwtype[jnrA+0];
1095
1096 fjx0 = _mm_setzero_pd();
1097 fjy0 = _mm_setzero_pd();
1098 fjz0 = _mm_setzero_pd();
1099
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1103
1104 if (gmx_mm_any_lt(rsq00,rcutoff2))
1105 {
1106
1107 r00 = _mm_mul_pd(rsq00,rinv00);
1108
1109 /* Compute parameters for interactions between i and j atoms */
1110 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1111
1112 /* LENNARD-JONES DISPERSION/REPULSION */
1113
1114 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1115 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1116 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1117 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1118 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1119
1120 d = _mm_sub_pd(r00,rswitch);
1121 d = _mm_max_pd(d,_mm_setzero_pd());
1122 d2 = _mm_mul_pd(d,d);
1123 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)))))));
1124
1125 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1126
1127 /* Evaluate switch function */
1128 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1129 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1130 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1131
1132 fscal = fvdw;
1133
1134 fscal = _mm_and_pd(fscal,cutoff_mask);
1135
1136 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1137
1138 /* Calculate temporary vectorial force */
1139 tx = _mm_mul_pd(fscal,dx00);
1140 ty = _mm_mul_pd(fscal,dy00);
1141 tz = _mm_mul_pd(fscal,dz00);
1142
1143 /* Update vectorial force */
1144 fix0 = _mm_add_pd(fix0,tx);
1145 fiy0 = _mm_add_pd(fiy0,ty);
1146 fiz0 = _mm_add_pd(fiz0,tz);
1147
1148 fjx0 = _mm_add_pd(fjx0,tx);
1149 fjy0 = _mm_add_pd(fjy0,ty);
1150 fjz0 = _mm_add_pd(fjz0,tz);
1151
1152 }
1153
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1157
1158 if (gmx_mm_any_lt(rsq10,rcutoff2))
1159 {
1160
1161 /* Compute parameters for interactions between i and j atoms */
1162 qq10 = _mm_mul_pd(iq1,jq0);
1163
1164 /* REACTION-FIELD ELECTROSTATICS */
1165 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1166
1167 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1168
1169 fscal = felec;
1170
1171 fscal = _mm_and_pd(fscal,cutoff_mask);
1172
1173 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1174
1175 /* Calculate temporary vectorial force */
1176 tx = _mm_mul_pd(fscal,dx10);
1177 ty = _mm_mul_pd(fscal,dy10);
1178 tz = _mm_mul_pd(fscal,dz10);
1179
1180 /* Update vectorial force */
1181 fix1 = _mm_add_pd(fix1,tx);
1182 fiy1 = _mm_add_pd(fiy1,ty);
1183 fiz1 = _mm_add_pd(fiz1,tz);
1184
1185 fjx0 = _mm_add_pd(fjx0,tx);
1186 fjy0 = _mm_add_pd(fjy0,ty);
1187 fjz0 = _mm_add_pd(fjz0,tz);
1188
1189 }
1190
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1194
1195 if (gmx_mm_any_lt(rsq20,rcutoff2))
1196 {
1197
1198 /* Compute parameters for interactions between i and j atoms */
1199 qq20 = _mm_mul_pd(iq2,jq0);
1200
1201 /* REACTION-FIELD ELECTROSTATICS */
1202 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1203
1204 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1205
1206 fscal = felec;
1207
1208 fscal = _mm_and_pd(fscal,cutoff_mask);
1209
1210 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1211
1212 /* Calculate temporary vectorial force */
1213 tx = _mm_mul_pd(fscal,dx20);
1214 ty = _mm_mul_pd(fscal,dy20);
1215 tz = _mm_mul_pd(fscal,dz20);
1216
1217 /* Update vectorial force */
1218 fix2 = _mm_add_pd(fix2,tx);
1219 fiy2 = _mm_add_pd(fiy2,ty);
1220 fiz2 = _mm_add_pd(fiz2,tz);
1221
1222 fjx0 = _mm_add_pd(fjx0,tx);
1223 fjy0 = _mm_add_pd(fjy0,ty);
1224 fjz0 = _mm_add_pd(fjz0,tz);
1225
1226 }
1227
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1231
1232 if (gmx_mm_any_lt(rsq30,rcutoff2))
1233 {
1234
1235 /* Compute parameters for interactions between i and j atoms */
1236 qq30 = _mm_mul_pd(iq3,jq0);
1237
1238 /* REACTION-FIELD ELECTROSTATICS */
1239 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1240
1241 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1242
1243 fscal = felec;
1244
1245 fscal = _mm_and_pd(fscal,cutoff_mask);
1246
1247 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1248
1249 /* Calculate temporary vectorial force */
1250 tx = _mm_mul_pd(fscal,dx30);
1251 ty = _mm_mul_pd(fscal,dy30);
1252 tz = _mm_mul_pd(fscal,dz30);
1253
1254 /* Update vectorial force */
1255 fix3 = _mm_add_pd(fix3,tx);
1256 fiy3 = _mm_add_pd(fiy3,ty);
1257 fiz3 = _mm_add_pd(fiz3,tz);
1258
1259 fjx0 = _mm_add_pd(fjx0,tx);
1260 fjy0 = _mm_add_pd(fjy0,ty);
1261 fjz0 = _mm_add_pd(fjz0,tz);
1262
1263 }
1264
1265 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1266
1267 /* Inner loop uses 149 flops */
1268 }
1269
1270 /* End of innermost loop */
1271
1272 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1273 f+i_coord_offset,fshift+i_shift_offset);
1274
1275 /* Increment number of inner iterations */
1276 inneriter += j_index_end - j_index_start;
1277
1278 /* Outer loop uses 24 flops */
1279 }
1280
1281 /* Increment number of outer iterations */
1282 outeriter += nri;
1283
1284 /* Update outer/inner flops */
1285
1286 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*149);
1287 }
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