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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse4_1_single.c
blob51f7cf0452ac06a6be9875b2412670d6c924ec95
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, 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 sse4_1_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 real scratch[4*DIM];
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 int vdwioffset0;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwioffset1;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 int vdwioffset2;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwioffset3;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 real *charge;
99 int nvdwtype;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 int *vdwtype;
102 real *vdwparam;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
109 x = xx[0];
110 f = ff[0];
111
112 nri = nlist->nri;
113 iinr = nlist->iinr;
114 jindex = nlist->jindex;
115 jjnr = nlist->jjnr;
116 shiftidx = nlist->shift;
117 gid = nlist->gid;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_ps(fr->ic->k_rf);
123 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
124 crf = _mm_set1_ps(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
126 vdwparam = fr->nbfp;
127 vdwtype = mdatoms->typeA;
128
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135
136 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
137 rcutoff_scalar = fr->rcoulomb;
138 rcutoff = _mm_set1_ps(rcutoff_scalar);
139 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
140
141 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
142 rvdw = _mm_set1_ps(fr->rvdw);
143
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = 0;
146 j_coord_offsetA = 0;
147 j_coord_offsetB = 0;
148 j_coord_offsetC = 0;
149 j_coord_offsetD = 0;
150
151 outeriter = 0;
152 inneriter = 0;
153
154 for(iidx=0;iidx<4*DIM;iidx++)
155 {
156 scratch[iidx] = 0.0;
157 }
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_ps(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_ps();
178 fiy0 = _mm_setzero_ps();
179 fiz0 = _mm_setzero_ps();
180 fix1 = _mm_setzero_ps();
181 fiy1 = _mm_setzero_ps();
182 fiz1 = _mm_setzero_ps();
183 fix2 = _mm_setzero_ps();
184 fiy2 = _mm_setzero_ps();
185 fiz2 = _mm_setzero_ps();
186 fix3 = _mm_setzero_ps();
187 fiy3 = _mm_setzero_ps();
188 fiz3 = _mm_setzero_ps();
189
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
192 vvdwsum = _mm_setzero_ps();
193
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 {
197
198 /* Get j neighbor index, and coordinate index */
199 jnrA = jjnr[jidx];
200 jnrB = jjnr[jidx+1];
201 jnrC = jjnr[jidx+2];
202 jnrD = jjnr[jidx+3];
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
207
208 /* load j atom coordinates */
209 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
211 &jx0,&jy0,&jz0);
212
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
217 dx10 = _mm_sub_ps(ix1,jx0);
218 dy10 = _mm_sub_ps(iy1,jy0);
219 dz10 = _mm_sub_ps(iz1,jz0);
220 dx20 = _mm_sub_ps(ix2,jx0);
221 dy20 = _mm_sub_ps(iy2,jy0);
222 dz20 = _mm_sub_ps(iz2,jz0);
223 dx30 = _mm_sub_ps(ix3,jx0);
224 dy30 = _mm_sub_ps(iy3,jy0);
225 dz30 = _mm_sub_ps(iz3,jz0);
226
227 /* Calculate squared distance and things based on it */
228 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
229 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
230 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
231 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
232
233 rinv10 = gmx_mm_invsqrt_ps(rsq10);
234 rinv20 = gmx_mm_invsqrt_ps(rsq20);
235 rinv30 = gmx_mm_invsqrt_ps(rsq30);
236
237 rinvsq00 = gmx_mm_inv_ps(rsq00);
238 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
239 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
240 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
241
242 /* Load parameters for j particles */
243 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0);
245 vdwjidx0A = 2*vdwtype[jnrA+0];
246 vdwjidx0B = 2*vdwtype[jnrB+0];
247 vdwjidx0C = 2*vdwtype[jnrC+0];
248 vdwjidx0D = 2*vdwtype[jnrD+0];
249
250 fjx0 = _mm_setzero_ps();
251 fjy0 = _mm_setzero_ps();
252 fjz0 = _mm_setzero_ps();
253
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
257
258 if (gmx_mm_any_lt(rsq00,rcutoff2))
259 {
260
261 /* Compute parameters for interactions between i and j atoms */
262 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
263 vdwparam+vdwioffset0+vdwjidx0B,
264 vdwparam+vdwioffset0+vdwjidx0C,
265 vdwparam+vdwioffset0+vdwjidx0D,
266 &c6_00,&c12_00);
267
268 /* LENNARD-JONES DISPERSION/REPULSION */
269
270 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
271 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
272 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
273 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
274 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
275 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
276
277 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
278
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 vvdw = _mm_and_ps(vvdw,cutoff_mask);
281 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
282
283 fscal = fvdw;
284
285 fscal = _mm_and_ps(fscal,cutoff_mask);
286
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_ps(fscal,dx00);
289 ty = _mm_mul_ps(fscal,dy00);
290 tz = _mm_mul_ps(fscal,dz00);
291
292 /* Update vectorial force */
293 fix0 = _mm_add_ps(fix0,tx);
294 fiy0 = _mm_add_ps(fiy0,ty);
295 fiz0 = _mm_add_ps(fiz0,tz);
296
297 fjx0 = _mm_add_ps(fjx0,tx);
298 fjy0 = _mm_add_ps(fjy0,ty);
299 fjz0 = _mm_add_ps(fjz0,tz);
300
301 }
302
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
306
307 if (gmx_mm_any_lt(rsq10,rcutoff2))
308 {
309
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm_mul_ps(iq1,jq0);
312
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
315 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
316
317 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
318
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm_and_ps(velec,cutoff_mask);
321 velecsum = _mm_add_ps(velecsum,velec);
322
323 fscal = felec;
324
325 fscal = _mm_and_ps(fscal,cutoff_mask);
326
327 /* Calculate temporary vectorial force */
328 tx = _mm_mul_ps(fscal,dx10);
329 ty = _mm_mul_ps(fscal,dy10);
330 tz = _mm_mul_ps(fscal,dz10);
331
332 /* Update vectorial force */
333 fix1 = _mm_add_ps(fix1,tx);
334 fiy1 = _mm_add_ps(fiy1,ty);
335 fiz1 = _mm_add_ps(fiz1,tz);
336
337 fjx0 = _mm_add_ps(fjx0,tx);
338 fjy0 = _mm_add_ps(fjy0,ty);
339 fjz0 = _mm_add_ps(fjz0,tz);
340
341 }
342
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
346
347 if (gmx_mm_any_lt(rsq20,rcutoff2))
348 {
349
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm_mul_ps(iq2,jq0);
352
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
355 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
356
357 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
358
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_ps(velec,cutoff_mask);
361 velecsum = _mm_add_ps(velecsum,velec);
362
363 fscal = felec;
364
365 fscal = _mm_and_ps(fscal,cutoff_mask);
366
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx20);
369 ty = _mm_mul_ps(fscal,dy20);
370 tz = _mm_mul_ps(fscal,dz20);
371
372 /* Update vectorial force */
373 fix2 = _mm_add_ps(fix2,tx);
374 fiy2 = _mm_add_ps(fiy2,ty);
375 fiz2 = _mm_add_ps(fiz2,tz);
376
377 fjx0 = _mm_add_ps(fjx0,tx);
378 fjy0 = _mm_add_ps(fjy0,ty);
379 fjz0 = _mm_add_ps(fjz0,tz);
380
381 }
382
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
386
387 if (gmx_mm_any_lt(rsq30,rcutoff2))
388 {
389
390 /* Compute parameters for interactions between i and j atoms */
391 qq30 = _mm_mul_ps(iq3,jq0);
392
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
395 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
396
397 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
398
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velec = _mm_and_ps(velec,cutoff_mask);
401 velecsum = _mm_add_ps(velecsum,velec);
402
403 fscal = felec;
404
405 fscal = _mm_and_ps(fscal,cutoff_mask);
406
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_ps(fscal,dx30);
409 ty = _mm_mul_ps(fscal,dy30);
410 tz = _mm_mul_ps(fscal,dz30);
411
412 /* Update vectorial force */
413 fix3 = _mm_add_ps(fix3,tx);
414 fiy3 = _mm_add_ps(fiy3,ty);
415 fiz3 = _mm_add_ps(fiz3,tz);
416
417 fjx0 = _mm_add_ps(fjx0,tx);
418 fjy0 = _mm_add_ps(fjy0,ty);
419 fjz0 = _mm_add_ps(fjz0,tz);
420
421 }
422
423 fjptrA = f+j_coord_offsetA;
424 fjptrB = f+j_coord_offsetB;
425 fjptrC = f+j_coord_offsetC;
426 fjptrD = f+j_coord_offsetD;
427
428 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
429
430 /* Inner loop uses 149 flops */
431 }
432
433 if(jidx<j_index_end)
434 {
435
436 /* Get j neighbor index, and coordinate index */
437 jnrlistA = jjnr[jidx];
438 jnrlistB = jjnr[jidx+1];
439 jnrlistC = jjnr[jidx+2];
440 jnrlistD = jjnr[jidx+3];
441 /* Sign of each element will be negative for non-real atoms.
442 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
443 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
444 */
445 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
446 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
447 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
448 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
449 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
450 j_coord_offsetA = DIM*jnrA;
451 j_coord_offsetB = DIM*jnrB;
452 j_coord_offsetC = DIM*jnrC;
453 j_coord_offsetD = DIM*jnrD;
454
455 /* load j atom coordinates */
456 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
457 x+j_coord_offsetC,x+j_coord_offsetD,
458 &jx0,&jy0,&jz0);
459
460 /* Calculate displacement vector */
461 dx00 = _mm_sub_ps(ix0,jx0);
462 dy00 = _mm_sub_ps(iy0,jy0);
463 dz00 = _mm_sub_ps(iz0,jz0);
464 dx10 = _mm_sub_ps(ix1,jx0);
465 dy10 = _mm_sub_ps(iy1,jy0);
466 dz10 = _mm_sub_ps(iz1,jz0);
467 dx20 = _mm_sub_ps(ix2,jx0);
468 dy20 = _mm_sub_ps(iy2,jy0);
469 dz20 = _mm_sub_ps(iz2,jz0);
470 dx30 = _mm_sub_ps(ix3,jx0);
471 dy30 = _mm_sub_ps(iy3,jy0);
472 dz30 = _mm_sub_ps(iz3,jz0);
473
474 /* Calculate squared distance and things based on it */
475 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
476 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
477 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
478 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
479
480 rinv10 = gmx_mm_invsqrt_ps(rsq10);
481 rinv20 = gmx_mm_invsqrt_ps(rsq20);
482 rinv30 = gmx_mm_invsqrt_ps(rsq30);
483
484 rinvsq00 = gmx_mm_inv_ps(rsq00);
485 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
486 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
487 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
488
489 /* Load parameters for j particles */
490 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0);
492 vdwjidx0A = 2*vdwtype[jnrA+0];
493 vdwjidx0B = 2*vdwtype[jnrB+0];
494 vdwjidx0C = 2*vdwtype[jnrC+0];
495 vdwjidx0D = 2*vdwtype[jnrD+0];
496
497 fjx0 = _mm_setzero_ps();
498 fjy0 = _mm_setzero_ps();
499 fjz0 = _mm_setzero_ps();
500
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
504
505 if (gmx_mm_any_lt(rsq00,rcutoff2))
506 {
507
508 /* Compute parameters for interactions between i and j atoms */
509 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
510 vdwparam+vdwioffset0+vdwjidx0B,
511 vdwparam+vdwioffset0+vdwjidx0C,
512 vdwparam+vdwioffset0+vdwjidx0D,
513 &c6_00,&c12_00);
514
515 /* LENNARD-JONES DISPERSION/REPULSION */
516
517 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
518 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
519 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
520 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
521 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
522 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
523
524 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
525
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 vvdw = _mm_and_ps(vvdw,cutoff_mask);
528 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
529 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
530
531 fscal = fvdw;
532
533 fscal = _mm_and_ps(fscal,cutoff_mask);
534
535 fscal = _mm_andnot_ps(dummy_mask,fscal);
536
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_ps(fscal,dx00);
539 ty = _mm_mul_ps(fscal,dy00);
540 tz = _mm_mul_ps(fscal,dz00);
541
542 /* Update vectorial force */
543 fix0 = _mm_add_ps(fix0,tx);
544 fiy0 = _mm_add_ps(fiy0,ty);
545 fiz0 = _mm_add_ps(fiz0,tz);
546
547 fjx0 = _mm_add_ps(fjx0,tx);
548 fjy0 = _mm_add_ps(fjy0,ty);
549 fjz0 = _mm_add_ps(fjz0,tz);
550
551 }
552
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
556
557 if (gmx_mm_any_lt(rsq10,rcutoff2))
558 {
559
560 /* Compute parameters for interactions between i and j atoms */
561 qq10 = _mm_mul_ps(iq1,jq0);
562
563 /* REACTION-FIELD ELECTROSTATICS */
564 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
565 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
566
567 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
568
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velec = _mm_and_ps(velec,cutoff_mask);
571 velec = _mm_andnot_ps(dummy_mask,velec);
572 velecsum = _mm_add_ps(velecsum,velec);
573
574 fscal = felec;
575
576 fscal = _mm_and_ps(fscal,cutoff_mask);
577
578 fscal = _mm_andnot_ps(dummy_mask,fscal);
579
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx10);
582 ty = _mm_mul_ps(fscal,dy10);
583 tz = _mm_mul_ps(fscal,dz10);
584
585 /* Update vectorial force */
586 fix1 = _mm_add_ps(fix1,tx);
587 fiy1 = _mm_add_ps(fiy1,ty);
588 fiz1 = _mm_add_ps(fiz1,tz);
589
590 fjx0 = _mm_add_ps(fjx0,tx);
591 fjy0 = _mm_add_ps(fjy0,ty);
592 fjz0 = _mm_add_ps(fjz0,tz);
593
594 }
595
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
599
600 if (gmx_mm_any_lt(rsq20,rcutoff2))
601 {
602
603 /* Compute parameters for interactions between i and j atoms */
604 qq20 = _mm_mul_ps(iq2,jq0);
605
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
608 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
609
610 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
611
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm_and_ps(velec,cutoff_mask);
614 velec = _mm_andnot_ps(dummy_mask,velec);
615 velecsum = _mm_add_ps(velecsum,velec);
616
617 fscal = felec;
618
619 fscal = _mm_and_ps(fscal,cutoff_mask);
620
621 fscal = _mm_andnot_ps(dummy_mask,fscal);
622
623 /* Calculate temporary vectorial force */
624 tx = _mm_mul_ps(fscal,dx20);
625 ty = _mm_mul_ps(fscal,dy20);
626 tz = _mm_mul_ps(fscal,dz20);
627
628 /* Update vectorial force */
629 fix2 = _mm_add_ps(fix2,tx);
630 fiy2 = _mm_add_ps(fiy2,ty);
631 fiz2 = _mm_add_ps(fiz2,tz);
632
633 fjx0 = _mm_add_ps(fjx0,tx);
634 fjy0 = _mm_add_ps(fjy0,ty);
635 fjz0 = _mm_add_ps(fjz0,tz);
636
637 }
638
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
642
643 if (gmx_mm_any_lt(rsq30,rcutoff2))
644 {
645
646 /* Compute parameters for interactions between i and j atoms */
647 qq30 = _mm_mul_ps(iq3,jq0);
648
649 /* REACTION-FIELD ELECTROSTATICS */
650 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
651 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
652
653 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
654
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm_and_ps(velec,cutoff_mask);
657 velec = _mm_andnot_ps(dummy_mask,velec);
658 velecsum = _mm_add_ps(velecsum,velec);
659
660 fscal = felec;
661
662 fscal = _mm_and_ps(fscal,cutoff_mask);
663
664 fscal = _mm_andnot_ps(dummy_mask,fscal);
665
666 /* Calculate temporary vectorial force */
667 tx = _mm_mul_ps(fscal,dx30);
668 ty = _mm_mul_ps(fscal,dy30);
669 tz = _mm_mul_ps(fscal,dz30);
670
671 /* Update vectorial force */
672 fix3 = _mm_add_ps(fix3,tx);
673 fiy3 = _mm_add_ps(fiy3,ty);
674 fiz3 = _mm_add_ps(fiz3,tz);
675
676 fjx0 = _mm_add_ps(fjx0,tx);
677 fjy0 = _mm_add_ps(fjy0,ty);
678 fjz0 = _mm_add_ps(fjz0,tz);
679
680 }
681
682 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
683 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
684 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
685 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
686
687 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
688
689 /* Inner loop uses 149 flops */
690 }
691
692 /* End of innermost loop */
693
694 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
695 f+i_coord_offset,fshift+i_shift_offset);
696
697 ggid = gid[iidx];
698 /* Update potential energies */
699 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
700 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
701
702 /* Increment number of inner iterations */
703 inneriter += j_index_end - j_index_start;
704
705 /* Outer loop uses 26 flops */
706 }
707
708 /* Increment number of outer iterations */
709 outeriter += nri;
710
711 /* Update outer/inner flops */
712
713 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*149);
714 }
715 /*
716 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single
717 * Electrostatics interaction: ReactionField
718 * VdW interaction: LennardJones
719 * Geometry: Water4-Particle
720 * Calculate force/pot: Force
721 */
722 void
723 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single
724 (t_nblist * gmx_restrict nlist,
725 rvec * gmx_restrict xx,
726 rvec * gmx_restrict ff,
727 t_forcerec * gmx_restrict fr,
728 t_mdatoms * gmx_restrict mdatoms,
729 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
730 t_nrnb * gmx_restrict nrnb)
731 {
732 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
733 * just 0 for non-waters.
734 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
735 * jnr indices corresponding to data put in the four positions in the SIMD register.
736 */
737 int i_shift_offset,i_coord_offset,outeriter,inneriter;
738 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
739 int jnrA,jnrB,jnrC,jnrD;
740 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
741 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
742 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
743 real rcutoff_scalar;
744 real *shiftvec,*fshift,*x,*f;
745 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
746 real scratch[4*DIM];
747 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
748 int vdwioffset0;
749 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
750 int vdwioffset1;
751 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
752 int vdwioffset2;
753 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
754 int vdwioffset3;
755 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
756 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
757 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
758 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
759 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
760 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
761 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
762 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
763 real *charge;
764 int nvdwtype;
765 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
766 int *vdwtype;
767 real *vdwparam;
768 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
769 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
770 __m128 dummy_mask,cutoff_mask;
771 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
772 __m128 one = _mm_set1_ps(1.0);
773 __m128 two = _mm_set1_ps(2.0);
774 x = xx[0];
775 f = ff[0];
776
777 nri = nlist->nri;
778 iinr = nlist->iinr;
779 jindex = nlist->jindex;
780 jjnr = nlist->jjnr;
781 shiftidx = nlist->shift;
782 gid = nlist->gid;
783 shiftvec = fr->shift_vec[0];
784 fshift = fr->fshift[0];
785 facel = _mm_set1_ps(fr->epsfac);
786 charge = mdatoms->chargeA;
787 krf = _mm_set1_ps(fr->ic->k_rf);
788 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
789 crf = _mm_set1_ps(fr->ic->c_rf);
790 nvdwtype = fr->ntype;
791 vdwparam = fr->nbfp;
792 vdwtype = mdatoms->typeA;
793
794 /* Setup water-specific parameters */
795 inr = nlist->iinr[0];
796 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
797 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
798 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
799 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
800
801 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
802 rcutoff_scalar = fr->rcoulomb;
803 rcutoff = _mm_set1_ps(rcutoff_scalar);
804 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
805
806 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
807 rvdw = _mm_set1_ps(fr->rvdw);
808
809 /* Avoid stupid compiler warnings */
810 jnrA = jnrB = jnrC = jnrD = 0;
811 j_coord_offsetA = 0;
812 j_coord_offsetB = 0;
813 j_coord_offsetC = 0;
814 j_coord_offsetD = 0;
815
816 outeriter = 0;
817 inneriter = 0;
818
819 for(iidx=0;iidx<4*DIM;iidx++)
820 {
821 scratch[iidx] = 0.0;
822 }
823
824 /* Start outer loop over neighborlists */
825 for(iidx=0; iidx<nri; iidx++)
826 {
827 /* Load shift vector for this list */
828 i_shift_offset = DIM*shiftidx[iidx];
829
830 /* Load limits for loop over neighbors */
831 j_index_start = jindex[iidx];
832 j_index_end = jindex[iidx+1];
833
834 /* Get outer coordinate index */
835 inr = iinr[iidx];
836 i_coord_offset = DIM*inr;
837
838 /* Load i particle coords and add shift vector */
839 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
840 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
841
842 fix0 = _mm_setzero_ps();
843 fiy0 = _mm_setzero_ps();
844 fiz0 = _mm_setzero_ps();
845 fix1 = _mm_setzero_ps();
846 fiy1 = _mm_setzero_ps();
847 fiz1 = _mm_setzero_ps();
848 fix2 = _mm_setzero_ps();
849 fiy2 = _mm_setzero_ps();
850 fiz2 = _mm_setzero_ps();
851 fix3 = _mm_setzero_ps();
852 fiy3 = _mm_setzero_ps();
853 fiz3 = _mm_setzero_ps();
854
855 /* Start inner kernel loop */
856 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
857 {
858
859 /* Get j neighbor index, and coordinate index */
860 jnrA = jjnr[jidx];
861 jnrB = jjnr[jidx+1];
862 jnrC = jjnr[jidx+2];
863 jnrD = jjnr[jidx+3];
864 j_coord_offsetA = DIM*jnrA;
865 j_coord_offsetB = DIM*jnrB;
866 j_coord_offsetC = DIM*jnrC;
867 j_coord_offsetD = DIM*jnrD;
868
869 /* load j atom coordinates */
870 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
871 x+j_coord_offsetC,x+j_coord_offsetD,
872 &jx0,&jy0,&jz0);
873
874 /* Calculate displacement vector */
875 dx00 = _mm_sub_ps(ix0,jx0);
876 dy00 = _mm_sub_ps(iy0,jy0);
877 dz00 = _mm_sub_ps(iz0,jz0);
878 dx10 = _mm_sub_ps(ix1,jx0);
879 dy10 = _mm_sub_ps(iy1,jy0);
880 dz10 = _mm_sub_ps(iz1,jz0);
881 dx20 = _mm_sub_ps(ix2,jx0);
882 dy20 = _mm_sub_ps(iy2,jy0);
883 dz20 = _mm_sub_ps(iz2,jz0);
884 dx30 = _mm_sub_ps(ix3,jx0);
885 dy30 = _mm_sub_ps(iy3,jy0);
886 dz30 = _mm_sub_ps(iz3,jz0);
887
888 /* Calculate squared distance and things based on it */
889 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
890 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
891 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
892 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
893
894 rinv10 = gmx_mm_invsqrt_ps(rsq10);
895 rinv20 = gmx_mm_invsqrt_ps(rsq20);
896 rinv30 = gmx_mm_invsqrt_ps(rsq30);
897
898 rinvsq00 = gmx_mm_inv_ps(rsq00);
899 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
900 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
901 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
902
903 /* Load parameters for j particles */
904 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
905 charge+jnrC+0,charge+jnrD+0);
906 vdwjidx0A = 2*vdwtype[jnrA+0];
907 vdwjidx0B = 2*vdwtype[jnrB+0];
908 vdwjidx0C = 2*vdwtype[jnrC+0];
909 vdwjidx0D = 2*vdwtype[jnrD+0];
910
911 fjx0 = _mm_setzero_ps();
912 fjy0 = _mm_setzero_ps();
913 fjz0 = _mm_setzero_ps();
914
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
918
919 if (gmx_mm_any_lt(rsq00,rcutoff2))
920 {
921
922 /* Compute parameters for interactions between i and j atoms */
923 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
924 vdwparam+vdwioffset0+vdwjidx0B,
925 vdwparam+vdwioffset0+vdwjidx0C,
926 vdwparam+vdwioffset0+vdwjidx0D,
927 &c6_00,&c12_00);
928
929 /* LENNARD-JONES DISPERSION/REPULSION */
930
931 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
932 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
933
934 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
935
936 fscal = fvdw;
937
938 fscal = _mm_and_ps(fscal,cutoff_mask);
939
940 /* Calculate temporary vectorial force */
941 tx = _mm_mul_ps(fscal,dx00);
942 ty = _mm_mul_ps(fscal,dy00);
943 tz = _mm_mul_ps(fscal,dz00);
944
945 /* Update vectorial force */
946 fix0 = _mm_add_ps(fix0,tx);
947 fiy0 = _mm_add_ps(fiy0,ty);
948 fiz0 = _mm_add_ps(fiz0,tz);
949
950 fjx0 = _mm_add_ps(fjx0,tx);
951 fjy0 = _mm_add_ps(fjy0,ty);
952 fjz0 = _mm_add_ps(fjz0,tz);
953
954 }
955
956 /**************************
957 * CALCULATE INTERACTIONS *
958 **************************/
959
960 if (gmx_mm_any_lt(rsq10,rcutoff2))
961 {
962
963 /* Compute parameters for interactions between i and j atoms */
964 qq10 = _mm_mul_ps(iq1,jq0);
965
966 /* REACTION-FIELD ELECTROSTATICS */
967 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
968
969 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
970
971 fscal = felec;
972
973 fscal = _mm_and_ps(fscal,cutoff_mask);
974
975 /* Calculate temporary vectorial force */
976 tx = _mm_mul_ps(fscal,dx10);
977 ty = _mm_mul_ps(fscal,dy10);
978 tz = _mm_mul_ps(fscal,dz10);
979
980 /* Update vectorial force */
981 fix1 = _mm_add_ps(fix1,tx);
982 fiy1 = _mm_add_ps(fiy1,ty);
983 fiz1 = _mm_add_ps(fiz1,tz);
984
985 fjx0 = _mm_add_ps(fjx0,tx);
986 fjy0 = _mm_add_ps(fjy0,ty);
987 fjz0 = _mm_add_ps(fjz0,tz);
988
989 }
990
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
994
995 if (gmx_mm_any_lt(rsq20,rcutoff2))
996 {
997
998 /* Compute parameters for interactions between i and j atoms */
999 qq20 = _mm_mul_ps(iq2,jq0);
1000
1001 /* REACTION-FIELD ELECTROSTATICS */
1002 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1003
1004 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1005
1006 fscal = felec;
1007
1008 fscal = _mm_and_ps(fscal,cutoff_mask);
1009
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_ps(fscal,dx20);
1012 ty = _mm_mul_ps(fscal,dy20);
1013 tz = _mm_mul_ps(fscal,dz20);
1014
1015 /* Update vectorial force */
1016 fix2 = _mm_add_ps(fix2,tx);
1017 fiy2 = _mm_add_ps(fiy2,ty);
1018 fiz2 = _mm_add_ps(fiz2,tz);
1019
1020 fjx0 = _mm_add_ps(fjx0,tx);
1021 fjy0 = _mm_add_ps(fjy0,ty);
1022 fjz0 = _mm_add_ps(fjz0,tz);
1023
1024 }
1025
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1029
1030 if (gmx_mm_any_lt(rsq30,rcutoff2))
1031 {
1032
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq30 = _mm_mul_ps(iq3,jq0);
1035
1036 /* REACTION-FIELD ELECTROSTATICS */
1037 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1038
1039 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1040
1041 fscal = felec;
1042
1043 fscal = _mm_and_ps(fscal,cutoff_mask);
1044
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_ps(fscal,dx30);
1047 ty = _mm_mul_ps(fscal,dy30);
1048 tz = _mm_mul_ps(fscal,dz30);
1049
1050 /* Update vectorial force */
1051 fix3 = _mm_add_ps(fix3,tx);
1052 fiy3 = _mm_add_ps(fiy3,ty);
1053 fiz3 = _mm_add_ps(fiz3,tz);
1054
1055 fjx0 = _mm_add_ps(fjx0,tx);
1056 fjy0 = _mm_add_ps(fjy0,ty);
1057 fjz0 = _mm_add_ps(fjz0,tz);
1058
1059 }
1060
1061 fjptrA = f+j_coord_offsetA;
1062 fjptrB = f+j_coord_offsetB;
1063 fjptrC = f+j_coord_offsetC;
1064 fjptrD = f+j_coord_offsetD;
1065
1066 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1067
1068 /* Inner loop uses 120 flops */
1069 }
1070
1071 if(jidx<j_index_end)
1072 {
1073
1074 /* Get j neighbor index, and coordinate index */
1075 jnrlistA = jjnr[jidx];
1076 jnrlistB = jjnr[jidx+1];
1077 jnrlistC = jjnr[jidx+2];
1078 jnrlistD = jjnr[jidx+3];
1079 /* Sign of each element will be negative for non-real atoms.
1080 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1081 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1082 */
1083 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1084 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1085 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1086 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1087 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1088 j_coord_offsetA = DIM*jnrA;
1089 j_coord_offsetB = DIM*jnrB;
1090 j_coord_offsetC = DIM*jnrC;
1091 j_coord_offsetD = DIM*jnrD;
1092
1093 /* load j atom coordinates */
1094 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1095 x+j_coord_offsetC,x+j_coord_offsetD,
1096 &jx0,&jy0,&jz0);
1097
1098 /* Calculate displacement vector */
1099 dx00 = _mm_sub_ps(ix0,jx0);
1100 dy00 = _mm_sub_ps(iy0,jy0);
1101 dz00 = _mm_sub_ps(iz0,jz0);
1102 dx10 = _mm_sub_ps(ix1,jx0);
1103 dy10 = _mm_sub_ps(iy1,jy0);
1104 dz10 = _mm_sub_ps(iz1,jz0);
1105 dx20 = _mm_sub_ps(ix2,jx0);
1106 dy20 = _mm_sub_ps(iy2,jy0);
1107 dz20 = _mm_sub_ps(iz2,jz0);
1108 dx30 = _mm_sub_ps(ix3,jx0);
1109 dy30 = _mm_sub_ps(iy3,jy0);
1110 dz30 = _mm_sub_ps(iz3,jz0);
1111
1112 /* Calculate squared distance and things based on it */
1113 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1114 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1115 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1116 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1117
1118 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1119 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1120 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1121
1122 rinvsq00 = gmx_mm_inv_ps(rsq00);
1123 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1124 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1125 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1126
1127 /* Load parameters for j particles */
1128 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1129 charge+jnrC+0,charge+jnrD+0);
1130 vdwjidx0A = 2*vdwtype[jnrA+0];
1131 vdwjidx0B = 2*vdwtype[jnrB+0];
1132 vdwjidx0C = 2*vdwtype[jnrC+0];
1133 vdwjidx0D = 2*vdwtype[jnrD+0];
1134
1135 fjx0 = _mm_setzero_ps();
1136 fjy0 = _mm_setzero_ps();
1137 fjz0 = _mm_setzero_ps();
1138
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1142
1143 if (gmx_mm_any_lt(rsq00,rcutoff2))
1144 {
1145
1146 /* Compute parameters for interactions between i and j atoms */
1147 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1148 vdwparam+vdwioffset0+vdwjidx0B,
1149 vdwparam+vdwioffset0+vdwjidx0C,
1150 vdwparam+vdwioffset0+vdwjidx0D,
1151 &c6_00,&c12_00);
1152
1153 /* LENNARD-JONES DISPERSION/REPULSION */
1154
1155 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1156 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1157
1158 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1159
1160 fscal = fvdw;
1161
1162 fscal = _mm_and_ps(fscal,cutoff_mask);
1163
1164 fscal = _mm_andnot_ps(dummy_mask,fscal);
1165
1166 /* Calculate temporary vectorial force */
1167 tx = _mm_mul_ps(fscal,dx00);
1168 ty = _mm_mul_ps(fscal,dy00);
1169 tz = _mm_mul_ps(fscal,dz00);
1170
1171 /* Update vectorial force */
1172 fix0 = _mm_add_ps(fix0,tx);
1173 fiy0 = _mm_add_ps(fiy0,ty);
1174 fiz0 = _mm_add_ps(fiz0,tz);
1175
1176 fjx0 = _mm_add_ps(fjx0,tx);
1177 fjy0 = _mm_add_ps(fjy0,ty);
1178 fjz0 = _mm_add_ps(fjz0,tz);
1179
1180 }
1181
1182 /**************************
1183 * CALCULATE INTERACTIONS *
1184 **************************/
1185
1186 if (gmx_mm_any_lt(rsq10,rcutoff2))
1187 {
1188
1189 /* Compute parameters for interactions between i and j atoms */
1190 qq10 = _mm_mul_ps(iq1,jq0);
1191
1192 /* REACTION-FIELD ELECTROSTATICS */
1193 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1194
1195 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1196
1197 fscal = felec;
1198
1199 fscal = _mm_and_ps(fscal,cutoff_mask);
1200
1201 fscal = _mm_andnot_ps(dummy_mask,fscal);
1202
1203 /* Calculate temporary vectorial force */
1204 tx = _mm_mul_ps(fscal,dx10);
1205 ty = _mm_mul_ps(fscal,dy10);
1206 tz = _mm_mul_ps(fscal,dz10);
1207
1208 /* Update vectorial force */
1209 fix1 = _mm_add_ps(fix1,tx);
1210 fiy1 = _mm_add_ps(fiy1,ty);
1211 fiz1 = _mm_add_ps(fiz1,tz);
1212
1213 fjx0 = _mm_add_ps(fjx0,tx);
1214 fjy0 = _mm_add_ps(fjy0,ty);
1215 fjz0 = _mm_add_ps(fjz0,tz);
1216
1217 }
1218
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1222
1223 if (gmx_mm_any_lt(rsq20,rcutoff2))
1224 {
1225
1226 /* Compute parameters for interactions between i and j atoms */
1227 qq20 = _mm_mul_ps(iq2,jq0);
1228
1229 /* REACTION-FIELD ELECTROSTATICS */
1230 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1231
1232 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1233
1234 fscal = felec;
1235
1236 fscal = _mm_and_ps(fscal,cutoff_mask);
1237
1238 fscal = _mm_andnot_ps(dummy_mask,fscal);
1239
1240 /* Calculate temporary vectorial force */
1241 tx = _mm_mul_ps(fscal,dx20);
1242 ty = _mm_mul_ps(fscal,dy20);
1243 tz = _mm_mul_ps(fscal,dz20);
1244
1245 /* Update vectorial force */
1246 fix2 = _mm_add_ps(fix2,tx);
1247 fiy2 = _mm_add_ps(fiy2,ty);
1248 fiz2 = _mm_add_ps(fiz2,tz);
1249
1250 fjx0 = _mm_add_ps(fjx0,tx);
1251 fjy0 = _mm_add_ps(fjy0,ty);
1252 fjz0 = _mm_add_ps(fjz0,tz);
1253
1254 }
1255
1256 /**************************
1257 * CALCULATE INTERACTIONS *
1258 **************************/
1259
1260 if (gmx_mm_any_lt(rsq30,rcutoff2))
1261 {
1262
1263 /* Compute parameters for interactions between i and j atoms */
1264 qq30 = _mm_mul_ps(iq3,jq0);
1265
1266 /* REACTION-FIELD ELECTROSTATICS */
1267 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1268
1269 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1270
1271 fscal = felec;
1272
1273 fscal = _mm_and_ps(fscal,cutoff_mask);
1274
1275 fscal = _mm_andnot_ps(dummy_mask,fscal);
1276
1277 /* Calculate temporary vectorial force */
1278 tx = _mm_mul_ps(fscal,dx30);
1279 ty = _mm_mul_ps(fscal,dy30);
1280 tz = _mm_mul_ps(fscal,dz30);
1281
1282 /* Update vectorial force */
1283 fix3 = _mm_add_ps(fix3,tx);
1284 fiy3 = _mm_add_ps(fiy3,ty);
1285 fiz3 = _mm_add_ps(fiz3,tz);
1286
1287 fjx0 = _mm_add_ps(fjx0,tx);
1288 fjy0 = _mm_add_ps(fjy0,ty);
1289 fjz0 = _mm_add_ps(fjz0,tz);
1290
1291 }
1292
1293 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1294 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1295 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1296 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1297
1298 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1299
1300 /* Inner loop uses 120 flops */
1301 }
1302
1303 /* End of innermost loop */
1304
1305 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1306 f+i_coord_offset,fshift+i_shift_offset);
1307
1308 /* Increment number of inner iterations */
1309 inneriter += j_index_end - j_index_start;
1310
1311 /* Outer loop uses 24 flops */
1312 }
1313
1314 /* Increment number of outer iterations */
1315 outeriter += nri;
1316
1317 /* Update outer/inner flops */
1318
1319 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*120);
1320 }
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