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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_double.c
blob7a8e953f010e7687c7bf31eb017b8136ead7b043
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
26 * control is crucial - bugs must be traceable. We will be happy to
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_VdwLJSh_GeomW4W4_VF_sse2_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_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 int vdwjidx1A,vdwjidx1B;
90 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B;
94 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
102 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
103 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
104 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
105 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 real *charge;
107 int nvdwtype;
108 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 int *vdwtype;
110 real *vdwparam;
111 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
112 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
117 x = xx[0];
118 f = ff[0];
119
120 nri = nlist->nri;
121 iinr = nlist->iinr;
122 jindex = nlist->jindex;
123 jjnr = nlist->jjnr;
124 shiftidx = nlist->shift;
125 gid = nlist->gid;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->ic->epsfac);
129 charge = mdatoms->chargeA;
130 krf = _mm_set1_pd(fr->ic->k_rf);
131 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
132 crf = _mm_set1_pd(fr->ic->c_rf);
133 nvdwtype = fr->ntype;
134 vdwparam = fr->nbfp;
135 vdwtype = mdatoms->typeA;
136
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
140 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
141 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143
144 jq1 = _mm_set1_pd(charge[inr+1]);
145 jq2 = _mm_set1_pd(charge[inr+2]);
146 jq3 = _mm_set1_pd(charge[inr+3]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
149 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
150 qq11 = _mm_mul_pd(iq1,jq1);
151 qq12 = _mm_mul_pd(iq1,jq2);
152 qq13 = _mm_mul_pd(iq1,jq3);
153 qq21 = _mm_mul_pd(iq2,jq1);
154 qq22 = _mm_mul_pd(iq2,jq2);
155 qq23 = _mm_mul_pd(iq2,jq3);
156 qq31 = _mm_mul_pd(iq3,jq1);
157 qq32 = _mm_mul_pd(iq3,jq2);
158 qq33 = _mm_mul_pd(iq3,jq3);
159
160 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
161 rcutoff_scalar = fr->ic->rcoulomb;
162 rcutoff = _mm_set1_pd(rcutoff_scalar);
163 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
164
165 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
166 rvdw = _mm_set1_pd(fr->ic->rvdw);
167
168 /* Avoid stupid compiler warnings */
169 jnrA = jnrB = 0;
170 j_coord_offsetA = 0;
171 j_coord_offsetB = 0;
172
173 outeriter = 0;
174 inneriter = 0;
175
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
178 {
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
181
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
185
186 /* Get outer coordinate index */
187 inr = iinr[iidx];
188 i_coord_offset = DIM*inr;
189
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
203 fix3 = _mm_setzero_pd();
204 fiy3 = _mm_setzero_pd();
205 fiz3 = _mm_setzero_pd();
206
207 /* Reset potential sums */
208 velecsum = _mm_setzero_pd();
209 vvdwsum = _mm_setzero_pd();
210
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
213 {
214
215 /* Get j neighbor index, and coordinate index */
216 jnrA = jjnr[jidx];
217 jnrB = jjnr[jidx+1];
218 j_coord_offsetA = DIM*jnrA;
219 j_coord_offsetB = DIM*jnrB;
220
221 /* load j atom coordinates */
222 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
223 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
224 &jy2,&jz2,&jx3,&jy3,&jz3);
225
226 /* Calculate displacement vector */
227 dx00 = _mm_sub_pd(ix0,jx0);
228 dy00 = _mm_sub_pd(iy0,jy0);
229 dz00 = _mm_sub_pd(iz0,jz0);
230 dx11 = _mm_sub_pd(ix1,jx1);
231 dy11 = _mm_sub_pd(iy1,jy1);
232 dz11 = _mm_sub_pd(iz1,jz1);
233 dx12 = _mm_sub_pd(ix1,jx2);
234 dy12 = _mm_sub_pd(iy1,jy2);
235 dz12 = _mm_sub_pd(iz1,jz2);
236 dx13 = _mm_sub_pd(ix1,jx3);
237 dy13 = _mm_sub_pd(iy1,jy3);
238 dz13 = _mm_sub_pd(iz1,jz3);
239 dx21 = _mm_sub_pd(ix2,jx1);
240 dy21 = _mm_sub_pd(iy2,jy1);
241 dz21 = _mm_sub_pd(iz2,jz1);
242 dx22 = _mm_sub_pd(ix2,jx2);
243 dy22 = _mm_sub_pd(iy2,jy2);
244 dz22 = _mm_sub_pd(iz2,jz2);
245 dx23 = _mm_sub_pd(ix2,jx3);
246 dy23 = _mm_sub_pd(iy2,jy3);
247 dz23 = _mm_sub_pd(iz2,jz3);
248 dx31 = _mm_sub_pd(ix3,jx1);
249 dy31 = _mm_sub_pd(iy3,jy1);
250 dz31 = _mm_sub_pd(iz3,jz1);
251 dx32 = _mm_sub_pd(ix3,jx2);
252 dy32 = _mm_sub_pd(iy3,jy2);
253 dz32 = _mm_sub_pd(iz3,jz2);
254 dx33 = _mm_sub_pd(ix3,jx3);
255 dy33 = _mm_sub_pd(iy3,jy3);
256 dz33 = _mm_sub_pd(iz3,jz3);
257
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
269
270 rinv11 = sse2_invsqrt_d(rsq11);
271 rinv12 = sse2_invsqrt_d(rsq12);
272 rinv13 = sse2_invsqrt_d(rsq13);
273 rinv21 = sse2_invsqrt_d(rsq21);
274 rinv22 = sse2_invsqrt_d(rsq22);
275 rinv23 = sse2_invsqrt_d(rsq23);
276 rinv31 = sse2_invsqrt_d(rsq31);
277 rinv32 = sse2_invsqrt_d(rsq32);
278 rinv33 = sse2_invsqrt_d(rsq33);
279
280 rinvsq00 = sse2_inv_d(rsq00);
281 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
282 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
283 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
284 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
285 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
286 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
287 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
288 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
289 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
290
291 fjx0 = _mm_setzero_pd();
292 fjy0 = _mm_setzero_pd();
293 fjz0 = _mm_setzero_pd();
294 fjx1 = _mm_setzero_pd();
295 fjy1 = _mm_setzero_pd();
296 fjz1 = _mm_setzero_pd();
297 fjx2 = _mm_setzero_pd();
298 fjy2 = _mm_setzero_pd();
299 fjz2 = _mm_setzero_pd();
300 fjx3 = _mm_setzero_pd();
301 fjy3 = _mm_setzero_pd();
302 fjz3 = _mm_setzero_pd();
303
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
307
308 if (gmx_mm_any_lt(rsq00,rcutoff2))
309 {
310
311 /* LENNARD-JONES DISPERSION/REPULSION */
312
313 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
314 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
315 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
316 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
317 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
318 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
319
320 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
321
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 vvdw = _mm_and_pd(vvdw,cutoff_mask);
324 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
325
326 fscal = fvdw;
327
328 fscal = _mm_and_pd(fscal,cutoff_mask);
329
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx00);
332 ty = _mm_mul_pd(fscal,dy00);
333 tz = _mm_mul_pd(fscal,dz00);
334
335 /* Update vectorial force */
336 fix0 = _mm_add_pd(fix0,tx);
337 fiy0 = _mm_add_pd(fiy0,ty);
338 fiz0 = _mm_add_pd(fiz0,tz);
339
340 fjx0 = _mm_add_pd(fjx0,tx);
341 fjy0 = _mm_add_pd(fjy0,ty);
342 fjz0 = _mm_add_pd(fjz0,tz);
343
344 }
345
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
349
350 if (gmx_mm_any_lt(rsq11,rcutoff2))
351 {
352
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
355 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
356
357 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
358
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_pd(velec,cutoff_mask);
361 velecsum = _mm_add_pd(velecsum,velec);
362
363 fscal = felec;
364
365 fscal = _mm_and_pd(fscal,cutoff_mask);
366
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_pd(fscal,dx11);
369 ty = _mm_mul_pd(fscal,dy11);
370 tz = _mm_mul_pd(fscal,dz11);
371
372 /* Update vectorial force */
373 fix1 = _mm_add_pd(fix1,tx);
374 fiy1 = _mm_add_pd(fiy1,ty);
375 fiz1 = _mm_add_pd(fiz1,tz);
376
377 fjx1 = _mm_add_pd(fjx1,tx);
378 fjy1 = _mm_add_pd(fjy1,ty);
379 fjz1 = _mm_add_pd(fjz1,tz);
380
381 }
382
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
386
387 if (gmx_mm_any_lt(rsq12,rcutoff2))
388 {
389
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
392 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
393
394 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
395
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm_and_pd(velec,cutoff_mask);
398 velecsum = _mm_add_pd(velecsum,velec);
399
400 fscal = felec;
401
402 fscal = _mm_and_pd(fscal,cutoff_mask);
403
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_pd(fscal,dx12);
406 ty = _mm_mul_pd(fscal,dy12);
407 tz = _mm_mul_pd(fscal,dz12);
408
409 /* Update vectorial force */
410 fix1 = _mm_add_pd(fix1,tx);
411 fiy1 = _mm_add_pd(fiy1,ty);
412 fiz1 = _mm_add_pd(fiz1,tz);
413
414 fjx2 = _mm_add_pd(fjx2,tx);
415 fjy2 = _mm_add_pd(fjy2,ty);
416 fjz2 = _mm_add_pd(fjz2,tz);
417
418 }
419
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
423
424 if (gmx_mm_any_lt(rsq13,rcutoff2))
425 {
426
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
429 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
430
431 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
432
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_pd(velec,cutoff_mask);
435 velecsum = _mm_add_pd(velecsum,velec);
436
437 fscal = felec;
438
439 fscal = _mm_and_pd(fscal,cutoff_mask);
440
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_pd(fscal,dx13);
443 ty = _mm_mul_pd(fscal,dy13);
444 tz = _mm_mul_pd(fscal,dz13);
445
446 /* Update vectorial force */
447 fix1 = _mm_add_pd(fix1,tx);
448 fiy1 = _mm_add_pd(fiy1,ty);
449 fiz1 = _mm_add_pd(fiz1,tz);
450
451 fjx3 = _mm_add_pd(fjx3,tx);
452 fjy3 = _mm_add_pd(fjy3,ty);
453 fjz3 = _mm_add_pd(fjz3,tz);
454
455 }
456
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
460
461 if (gmx_mm_any_lt(rsq21,rcutoff2))
462 {
463
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
466 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
467
468 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
469
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec = _mm_and_pd(velec,cutoff_mask);
472 velecsum = _mm_add_pd(velecsum,velec);
473
474 fscal = felec;
475
476 fscal = _mm_and_pd(fscal,cutoff_mask);
477
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_pd(fscal,dx21);
480 ty = _mm_mul_pd(fscal,dy21);
481 tz = _mm_mul_pd(fscal,dz21);
482
483 /* Update vectorial force */
484 fix2 = _mm_add_pd(fix2,tx);
485 fiy2 = _mm_add_pd(fiy2,ty);
486 fiz2 = _mm_add_pd(fiz2,tz);
487
488 fjx1 = _mm_add_pd(fjx1,tx);
489 fjy1 = _mm_add_pd(fjy1,ty);
490 fjz1 = _mm_add_pd(fjz1,tz);
491
492 }
493
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
497
498 if (gmx_mm_any_lt(rsq22,rcutoff2))
499 {
500
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
503 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
504
505 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
506
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_and_pd(velec,cutoff_mask);
509 velecsum = _mm_add_pd(velecsum,velec);
510
511 fscal = felec;
512
513 fscal = _mm_and_pd(fscal,cutoff_mask);
514
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx22);
517 ty = _mm_mul_pd(fscal,dy22);
518 tz = _mm_mul_pd(fscal,dz22);
519
520 /* Update vectorial force */
521 fix2 = _mm_add_pd(fix2,tx);
522 fiy2 = _mm_add_pd(fiy2,ty);
523 fiz2 = _mm_add_pd(fiz2,tz);
524
525 fjx2 = _mm_add_pd(fjx2,tx);
526 fjy2 = _mm_add_pd(fjy2,ty);
527 fjz2 = _mm_add_pd(fjz2,tz);
528
529 }
530
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
534
535 if (gmx_mm_any_lt(rsq23,rcutoff2))
536 {
537
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
540 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
541
542 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
543
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_pd(velec,cutoff_mask);
546 velecsum = _mm_add_pd(velecsum,velec);
547
548 fscal = felec;
549
550 fscal = _mm_and_pd(fscal,cutoff_mask);
551
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_pd(fscal,dx23);
554 ty = _mm_mul_pd(fscal,dy23);
555 tz = _mm_mul_pd(fscal,dz23);
556
557 /* Update vectorial force */
558 fix2 = _mm_add_pd(fix2,tx);
559 fiy2 = _mm_add_pd(fiy2,ty);
560 fiz2 = _mm_add_pd(fiz2,tz);
561
562 fjx3 = _mm_add_pd(fjx3,tx);
563 fjy3 = _mm_add_pd(fjy3,ty);
564 fjz3 = _mm_add_pd(fjz3,tz);
565
566 }
567
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
571
572 if (gmx_mm_any_lt(rsq31,rcutoff2))
573 {
574
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
577 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
578
579 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
580
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_pd(velec,cutoff_mask);
583 velecsum = _mm_add_pd(velecsum,velec);
584
585 fscal = felec;
586
587 fscal = _mm_and_pd(fscal,cutoff_mask);
588
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_pd(fscal,dx31);
591 ty = _mm_mul_pd(fscal,dy31);
592 tz = _mm_mul_pd(fscal,dz31);
593
594 /* Update vectorial force */
595 fix3 = _mm_add_pd(fix3,tx);
596 fiy3 = _mm_add_pd(fiy3,ty);
597 fiz3 = _mm_add_pd(fiz3,tz);
598
599 fjx1 = _mm_add_pd(fjx1,tx);
600 fjy1 = _mm_add_pd(fjy1,ty);
601 fjz1 = _mm_add_pd(fjz1,tz);
602
603 }
604
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
608
609 if (gmx_mm_any_lt(rsq32,rcutoff2))
610 {
611
612 /* REACTION-FIELD ELECTROSTATICS */
613 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
614 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
615
616 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
617
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velec = _mm_and_pd(velec,cutoff_mask);
620 velecsum = _mm_add_pd(velecsum,velec);
621
622 fscal = felec;
623
624 fscal = _mm_and_pd(fscal,cutoff_mask);
625
626 /* Calculate temporary vectorial force */
627 tx = _mm_mul_pd(fscal,dx32);
628 ty = _mm_mul_pd(fscal,dy32);
629 tz = _mm_mul_pd(fscal,dz32);
630
631 /* Update vectorial force */
632 fix3 = _mm_add_pd(fix3,tx);
633 fiy3 = _mm_add_pd(fiy3,ty);
634 fiz3 = _mm_add_pd(fiz3,tz);
635
636 fjx2 = _mm_add_pd(fjx2,tx);
637 fjy2 = _mm_add_pd(fjy2,ty);
638 fjz2 = _mm_add_pd(fjz2,tz);
639
640 }
641
642 /**************************
643 * CALCULATE INTERACTIONS *
644 **************************/
645
646 if (gmx_mm_any_lt(rsq33,rcutoff2))
647 {
648
649 /* REACTION-FIELD ELECTROSTATICS */
650 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
651 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
652
653 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
654
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm_and_pd(velec,cutoff_mask);
657 velecsum = _mm_add_pd(velecsum,velec);
658
659 fscal = felec;
660
661 fscal = _mm_and_pd(fscal,cutoff_mask);
662
663 /* Calculate temporary vectorial force */
664 tx = _mm_mul_pd(fscal,dx33);
665 ty = _mm_mul_pd(fscal,dy33);
666 tz = _mm_mul_pd(fscal,dz33);
667
668 /* Update vectorial force */
669 fix3 = _mm_add_pd(fix3,tx);
670 fiy3 = _mm_add_pd(fiy3,ty);
671 fiz3 = _mm_add_pd(fiz3,tz);
672
673 fjx3 = _mm_add_pd(fjx3,tx);
674 fjy3 = _mm_add_pd(fjy3,ty);
675 fjz3 = _mm_add_pd(fjz3,tz);
676
677 }
678
679 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
680
681 /* Inner loop uses 368 flops */
682 }
683
684 if(jidx<j_index_end)
685 {
686
687 jnrA = jjnr[jidx];
688 j_coord_offsetA = DIM*jnrA;
689
690 /* load j atom coordinates */
691 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
692 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
693 &jy2,&jz2,&jx3,&jy3,&jz3);
694
695 /* Calculate displacement vector */
696 dx00 = _mm_sub_pd(ix0,jx0);
697 dy00 = _mm_sub_pd(iy0,jy0);
698 dz00 = _mm_sub_pd(iz0,jz0);
699 dx11 = _mm_sub_pd(ix1,jx1);
700 dy11 = _mm_sub_pd(iy1,jy1);
701 dz11 = _mm_sub_pd(iz1,jz1);
702 dx12 = _mm_sub_pd(ix1,jx2);
703 dy12 = _mm_sub_pd(iy1,jy2);
704 dz12 = _mm_sub_pd(iz1,jz2);
705 dx13 = _mm_sub_pd(ix1,jx3);
706 dy13 = _mm_sub_pd(iy1,jy3);
707 dz13 = _mm_sub_pd(iz1,jz3);
708 dx21 = _mm_sub_pd(ix2,jx1);
709 dy21 = _mm_sub_pd(iy2,jy1);
710 dz21 = _mm_sub_pd(iz2,jz1);
711 dx22 = _mm_sub_pd(ix2,jx2);
712 dy22 = _mm_sub_pd(iy2,jy2);
713 dz22 = _mm_sub_pd(iz2,jz2);
714 dx23 = _mm_sub_pd(ix2,jx3);
715 dy23 = _mm_sub_pd(iy2,jy3);
716 dz23 = _mm_sub_pd(iz2,jz3);
717 dx31 = _mm_sub_pd(ix3,jx1);
718 dy31 = _mm_sub_pd(iy3,jy1);
719 dz31 = _mm_sub_pd(iz3,jz1);
720 dx32 = _mm_sub_pd(ix3,jx2);
721 dy32 = _mm_sub_pd(iy3,jy2);
722 dz32 = _mm_sub_pd(iz3,jz2);
723 dx33 = _mm_sub_pd(ix3,jx3);
724 dy33 = _mm_sub_pd(iy3,jy3);
725 dz33 = _mm_sub_pd(iz3,jz3);
726
727 /* Calculate squared distance and things based on it */
728 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
729 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
730 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
731 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
732 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
733 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
734 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
735 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
736 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
737 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
738
739 rinv11 = sse2_invsqrt_d(rsq11);
740 rinv12 = sse2_invsqrt_d(rsq12);
741 rinv13 = sse2_invsqrt_d(rsq13);
742 rinv21 = sse2_invsqrt_d(rsq21);
743 rinv22 = sse2_invsqrt_d(rsq22);
744 rinv23 = sse2_invsqrt_d(rsq23);
745 rinv31 = sse2_invsqrt_d(rsq31);
746 rinv32 = sse2_invsqrt_d(rsq32);
747 rinv33 = sse2_invsqrt_d(rsq33);
748
749 rinvsq00 = sse2_inv_d(rsq00);
750 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
751 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
752 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
753 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
754 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
755 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
756 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
757 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
758 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
759
760 fjx0 = _mm_setzero_pd();
761 fjy0 = _mm_setzero_pd();
762 fjz0 = _mm_setzero_pd();
763 fjx1 = _mm_setzero_pd();
764 fjy1 = _mm_setzero_pd();
765 fjz1 = _mm_setzero_pd();
766 fjx2 = _mm_setzero_pd();
767 fjy2 = _mm_setzero_pd();
768 fjz2 = _mm_setzero_pd();
769 fjx3 = _mm_setzero_pd();
770 fjy3 = _mm_setzero_pd();
771 fjz3 = _mm_setzero_pd();
772
773 /**************************
774 * CALCULATE INTERACTIONS *
775 **************************/
776
777 if (gmx_mm_any_lt(rsq00,rcutoff2))
778 {
779
780 /* LENNARD-JONES DISPERSION/REPULSION */
781
782 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
783 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
784 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
785 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
786 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
787 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
788
789 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
790
791 /* Update potential sum for this i atom from the interaction with this j atom. */
792 vvdw = _mm_and_pd(vvdw,cutoff_mask);
793 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
794 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
795
796 fscal = fvdw;
797
798 fscal = _mm_and_pd(fscal,cutoff_mask);
799
800 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
801
802 /* Calculate temporary vectorial force */
803 tx = _mm_mul_pd(fscal,dx00);
804 ty = _mm_mul_pd(fscal,dy00);
805 tz = _mm_mul_pd(fscal,dz00);
806
807 /* Update vectorial force */
808 fix0 = _mm_add_pd(fix0,tx);
809 fiy0 = _mm_add_pd(fiy0,ty);
810 fiz0 = _mm_add_pd(fiz0,tz);
811
812 fjx0 = _mm_add_pd(fjx0,tx);
813 fjy0 = _mm_add_pd(fjy0,ty);
814 fjz0 = _mm_add_pd(fjz0,tz);
815
816 }
817
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
821
822 if (gmx_mm_any_lt(rsq11,rcutoff2))
823 {
824
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
827 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
828
829 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
830
831 /* Update potential sum for this i atom from the interaction with this j atom. */
832 velec = _mm_and_pd(velec,cutoff_mask);
833 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
834 velecsum = _mm_add_pd(velecsum,velec);
835
836 fscal = felec;
837
838 fscal = _mm_and_pd(fscal,cutoff_mask);
839
840 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
841
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_pd(fscal,dx11);
844 ty = _mm_mul_pd(fscal,dy11);
845 tz = _mm_mul_pd(fscal,dz11);
846
847 /* Update vectorial force */
848 fix1 = _mm_add_pd(fix1,tx);
849 fiy1 = _mm_add_pd(fiy1,ty);
850 fiz1 = _mm_add_pd(fiz1,tz);
851
852 fjx1 = _mm_add_pd(fjx1,tx);
853 fjy1 = _mm_add_pd(fjy1,ty);
854 fjz1 = _mm_add_pd(fjz1,tz);
855
856 }
857
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
861
862 if (gmx_mm_any_lt(rsq12,rcutoff2))
863 {
864
865 /* REACTION-FIELD ELECTROSTATICS */
866 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
867 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
868
869 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
870
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm_and_pd(velec,cutoff_mask);
873 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
874 velecsum = _mm_add_pd(velecsum,velec);
875
876 fscal = felec;
877
878 fscal = _mm_and_pd(fscal,cutoff_mask);
879
880 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
881
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_pd(fscal,dx12);
884 ty = _mm_mul_pd(fscal,dy12);
885 tz = _mm_mul_pd(fscal,dz12);
886
887 /* Update vectorial force */
888 fix1 = _mm_add_pd(fix1,tx);
889 fiy1 = _mm_add_pd(fiy1,ty);
890 fiz1 = _mm_add_pd(fiz1,tz);
891
892 fjx2 = _mm_add_pd(fjx2,tx);
893 fjy2 = _mm_add_pd(fjy2,ty);
894 fjz2 = _mm_add_pd(fjz2,tz);
895
896 }
897
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
901
902 if (gmx_mm_any_lt(rsq13,rcutoff2))
903 {
904
905 /* REACTION-FIELD ELECTROSTATICS */
906 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
907 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
908
909 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
910
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_and_pd(velec,cutoff_mask);
913 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
914 velecsum = _mm_add_pd(velecsum,velec);
915
916 fscal = felec;
917
918 fscal = _mm_and_pd(fscal,cutoff_mask);
919
920 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
921
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_pd(fscal,dx13);
924 ty = _mm_mul_pd(fscal,dy13);
925 tz = _mm_mul_pd(fscal,dz13);
926
927 /* Update vectorial force */
928 fix1 = _mm_add_pd(fix1,tx);
929 fiy1 = _mm_add_pd(fiy1,ty);
930 fiz1 = _mm_add_pd(fiz1,tz);
931
932 fjx3 = _mm_add_pd(fjx3,tx);
933 fjy3 = _mm_add_pd(fjy3,ty);
934 fjz3 = _mm_add_pd(fjz3,tz);
935
936 }
937
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
941
942 if (gmx_mm_any_lt(rsq21,rcutoff2))
943 {
944
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
947 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
948
949 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
950
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_and_pd(velec,cutoff_mask);
953 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
954 velecsum = _mm_add_pd(velecsum,velec);
955
956 fscal = felec;
957
958 fscal = _mm_and_pd(fscal,cutoff_mask);
959
960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
961
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx21);
964 ty = _mm_mul_pd(fscal,dy21);
965 tz = _mm_mul_pd(fscal,dz21);
966
967 /* Update vectorial force */
968 fix2 = _mm_add_pd(fix2,tx);
969 fiy2 = _mm_add_pd(fiy2,ty);
970 fiz2 = _mm_add_pd(fiz2,tz);
971
972 fjx1 = _mm_add_pd(fjx1,tx);
973 fjy1 = _mm_add_pd(fjy1,ty);
974 fjz1 = _mm_add_pd(fjz1,tz);
975
976 }
977
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
981
982 if (gmx_mm_any_lt(rsq22,rcutoff2))
983 {
984
985 /* REACTION-FIELD ELECTROSTATICS */
986 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
987 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
988
989 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
990
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_pd(velec,cutoff_mask);
993 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
994 velecsum = _mm_add_pd(velecsum,velec);
995
996 fscal = felec;
997
998 fscal = _mm_and_pd(fscal,cutoff_mask);
999
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1001
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_pd(fscal,dx22);
1004 ty = _mm_mul_pd(fscal,dy22);
1005 tz = _mm_mul_pd(fscal,dz22);
1006
1007 /* Update vectorial force */
1008 fix2 = _mm_add_pd(fix2,tx);
1009 fiy2 = _mm_add_pd(fiy2,ty);
1010 fiz2 = _mm_add_pd(fiz2,tz);
1011
1012 fjx2 = _mm_add_pd(fjx2,tx);
1013 fjy2 = _mm_add_pd(fjy2,ty);
1014 fjz2 = _mm_add_pd(fjz2,tz);
1015
1016 }
1017
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1021
1022 if (gmx_mm_any_lt(rsq23,rcutoff2))
1023 {
1024
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1027 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1028
1029 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1030
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm_and_pd(velec,cutoff_mask);
1033 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1034 velecsum = _mm_add_pd(velecsum,velec);
1035
1036 fscal = felec;
1037
1038 fscal = _mm_and_pd(fscal,cutoff_mask);
1039
1040 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041
1042 /* Calculate temporary vectorial force */
1043 tx = _mm_mul_pd(fscal,dx23);
1044 ty = _mm_mul_pd(fscal,dy23);
1045 tz = _mm_mul_pd(fscal,dz23);
1046
1047 /* Update vectorial force */
1048 fix2 = _mm_add_pd(fix2,tx);
1049 fiy2 = _mm_add_pd(fiy2,ty);
1050 fiz2 = _mm_add_pd(fiz2,tz);
1051
1052 fjx3 = _mm_add_pd(fjx3,tx);
1053 fjy3 = _mm_add_pd(fjy3,ty);
1054 fjz3 = _mm_add_pd(fjz3,tz);
1055
1056 }
1057
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1061
1062 if (gmx_mm_any_lt(rsq31,rcutoff2))
1063 {
1064
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1067 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1068
1069 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1070
1071 /* Update potential sum for this i atom from the interaction with this j atom. */
1072 velec = _mm_and_pd(velec,cutoff_mask);
1073 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1074 velecsum = _mm_add_pd(velecsum,velec);
1075
1076 fscal = felec;
1077
1078 fscal = _mm_and_pd(fscal,cutoff_mask);
1079
1080 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1081
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_pd(fscal,dx31);
1084 ty = _mm_mul_pd(fscal,dy31);
1085 tz = _mm_mul_pd(fscal,dz31);
1086
1087 /* Update vectorial force */
1088 fix3 = _mm_add_pd(fix3,tx);
1089 fiy3 = _mm_add_pd(fiy3,ty);
1090 fiz3 = _mm_add_pd(fiz3,tz);
1091
1092 fjx1 = _mm_add_pd(fjx1,tx);
1093 fjy1 = _mm_add_pd(fjy1,ty);
1094 fjz1 = _mm_add_pd(fjz1,tz);
1095
1096 }
1097
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1101
1102 if (gmx_mm_any_lt(rsq32,rcutoff2))
1103 {
1104
1105 /* REACTION-FIELD ELECTROSTATICS */
1106 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1107 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1108
1109 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1110
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_and_pd(velec,cutoff_mask);
1113 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1114 velecsum = _mm_add_pd(velecsum,velec);
1115
1116 fscal = felec;
1117
1118 fscal = _mm_and_pd(fscal,cutoff_mask);
1119
1120 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1121
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx32);
1124 ty = _mm_mul_pd(fscal,dy32);
1125 tz = _mm_mul_pd(fscal,dz32);
1126
1127 /* Update vectorial force */
1128 fix3 = _mm_add_pd(fix3,tx);
1129 fiy3 = _mm_add_pd(fiy3,ty);
1130 fiz3 = _mm_add_pd(fiz3,tz);
1131
1132 fjx2 = _mm_add_pd(fjx2,tx);
1133 fjy2 = _mm_add_pd(fjy2,ty);
1134 fjz2 = _mm_add_pd(fjz2,tz);
1135
1136 }
1137
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1141
1142 if (gmx_mm_any_lt(rsq33,rcutoff2))
1143 {
1144
1145 /* REACTION-FIELD ELECTROSTATICS */
1146 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1147 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1148
1149 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1150
1151 /* Update potential sum for this i atom from the interaction with this j atom. */
1152 velec = _mm_and_pd(velec,cutoff_mask);
1153 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1154 velecsum = _mm_add_pd(velecsum,velec);
1155
1156 fscal = felec;
1157
1158 fscal = _mm_and_pd(fscal,cutoff_mask);
1159
1160 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1161
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_pd(fscal,dx33);
1164 ty = _mm_mul_pd(fscal,dy33);
1165 tz = _mm_mul_pd(fscal,dz33);
1166
1167 /* Update vectorial force */
1168 fix3 = _mm_add_pd(fix3,tx);
1169 fiy3 = _mm_add_pd(fiy3,ty);
1170 fiz3 = _mm_add_pd(fiz3,tz);
1171
1172 fjx3 = _mm_add_pd(fjx3,tx);
1173 fjy3 = _mm_add_pd(fjy3,ty);
1174 fjz3 = _mm_add_pd(fjz3,tz);
1175
1176 }
1177
1178 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1179
1180 /* Inner loop uses 368 flops */
1181 }
1182
1183 /* End of innermost loop */
1184
1185 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1186 f+i_coord_offset,fshift+i_shift_offset);
1187
1188 ggid = gid[iidx];
1189 /* Update potential energies */
1190 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1191 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1192
1193 /* Increment number of inner iterations */
1194 inneriter += j_index_end - j_index_start;
1195
1196 /* Outer loop uses 26 flops */
1197 }
1198
1199 /* Increment number of outer iterations */
1200 outeriter += nri;
1201
1202 /* Update outer/inner flops */
1203
1204 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1205 }
1206 /*
1207 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_double
1208 * Electrostatics interaction: ReactionField
1209 * VdW interaction: LennardJones
1210 * Geometry: Water4-Water4
1211 * Calculate force/pot: Force
1212 */
1213 void
1214 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_double
1215 (t_nblist * gmx_restrict nlist,
1216 rvec * gmx_restrict xx,
1217 rvec * gmx_restrict ff,
1218 struct t_forcerec * gmx_restrict fr,
1219 t_mdatoms * gmx_restrict mdatoms,
1220 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1221 t_nrnb * gmx_restrict nrnb)
1222 {
1223 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1224 * just 0 for non-waters.
1225 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1226 * jnr indices corresponding to data put in the four positions in the SIMD register.
1227 */
1228 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1229 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1230 int jnrA,jnrB;
1231 int j_coord_offsetA,j_coord_offsetB;
1232 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1233 real rcutoff_scalar;
1234 real *shiftvec,*fshift,*x,*f;
1235 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1236 int vdwioffset0;
1237 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1238 int vdwioffset1;
1239 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1240 int vdwioffset2;
1241 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1242 int vdwioffset3;
1243 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1244 int vdwjidx0A,vdwjidx0B;
1245 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1246 int vdwjidx1A,vdwjidx1B;
1247 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1248 int vdwjidx2A,vdwjidx2B;
1249 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1250 int vdwjidx3A,vdwjidx3B;
1251 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1252 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1253 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1254 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1255 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1256 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1257 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1258 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1259 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1260 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1261 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1262 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1263 real *charge;
1264 int nvdwtype;
1265 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1266 int *vdwtype;
1267 real *vdwparam;
1268 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1269 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1270 __m128d dummy_mask,cutoff_mask;
1271 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1272 __m128d one = _mm_set1_pd(1.0);
1273 __m128d two = _mm_set1_pd(2.0);
1274 x = xx[0];
1275 f = ff[0];
1276
1277 nri = nlist->nri;
1278 iinr = nlist->iinr;
1279 jindex = nlist->jindex;
1280 jjnr = nlist->jjnr;
1281 shiftidx = nlist->shift;
1282 gid = nlist->gid;
1283 shiftvec = fr->shift_vec[0];
1284 fshift = fr->fshift[0];
1285 facel = _mm_set1_pd(fr->ic->epsfac);
1286 charge = mdatoms->chargeA;
1287 krf = _mm_set1_pd(fr->ic->k_rf);
1288 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1289 crf = _mm_set1_pd(fr->ic->c_rf);
1290 nvdwtype = fr->ntype;
1291 vdwparam = fr->nbfp;
1292 vdwtype = mdatoms->typeA;
1293
1294 /* Setup water-specific parameters */
1295 inr = nlist->iinr[0];
1296 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1297 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1298 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1299 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1300
1301 jq1 = _mm_set1_pd(charge[inr+1]);
1302 jq2 = _mm_set1_pd(charge[inr+2]);
1303 jq3 = _mm_set1_pd(charge[inr+3]);
1304 vdwjidx0A = 2*vdwtype[inr+0];
1305 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1306 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1307 qq11 = _mm_mul_pd(iq1,jq1);
1308 qq12 = _mm_mul_pd(iq1,jq2);
1309 qq13 = _mm_mul_pd(iq1,jq3);
1310 qq21 = _mm_mul_pd(iq2,jq1);
1311 qq22 = _mm_mul_pd(iq2,jq2);
1312 qq23 = _mm_mul_pd(iq2,jq3);
1313 qq31 = _mm_mul_pd(iq3,jq1);
1314 qq32 = _mm_mul_pd(iq3,jq2);
1315 qq33 = _mm_mul_pd(iq3,jq3);
1316
1317 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1318 rcutoff_scalar = fr->ic->rcoulomb;
1319 rcutoff = _mm_set1_pd(rcutoff_scalar);
1320 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1321
1322 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1323 rvdw = _mm_set1_pd(fr->ic->rvdw);
1324
1325 /* Avoid stupid compiler warnings */
1326 jnrA = jnrB = 0;
1327 j_coord_offsetA = 0;
1328 j_coord_offsetB = 0;
1329
1330 outeriter = 0;
1331 inneriter = 0;
1332
1333 /* Start outer loop over neighborlists */
1334 for(iidx=0; iidx<nri; iidx++)
1335 {
1336 /* Load shift vector for this list */
1337 i_shift_offset = DIM*shiftidx[iidx];
1338
1339 /* Load limits for loop over neighbors */
1340 j_index_start = jindex[iidx];
1341 j_index_end = jindex[iidx+1];
1342
1343 /* Get outer coordinate index */
1344 inr = iinr[iidx];
1345 i_coord_offset = DIM*inr;
1346
1347 /* Load i particle coords and add shift vector */
1348 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1349 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1350
1351 fix0 = _mm_setzero_pd();
1352 fiy0 = _mm_setzero_pd();
1353 fiz0 = _mm_setzero_pd();
1354 fix1 = _mm_setzero_pd();
1355 fiy1 = _mm_setzero_pd();
1356 fiz1 = _mm_setzero_pd();
1357 fix2 = _mm_setzero_pd();
1358 fiy2 = _mm_setzero_pd();
1359 fiz2 = _mm_setzero_pd();
1360 fix3 = _mm_setzero_pd();
1361 fiy3 = _mm_setzero_pd();
1362 fiz3 = _mm_setzero_pd();
1363
1364 /* Start inner kernel loop */
1365 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1366 {
1367
1368 /* Get j neighbor index, and coordinate index */
1369 jnrA = jjnr[jidx];
1370 jnrB = jjnr[jidx+1];
1371 j_coord_offsetA = DIM*jnrA;
1372 j_coord_offsetB = DIM*jnrB;
1373
1374 /* load j atom coordinates */
1375 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1376 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1377 &jy2,&jz2,&jx3,&jy3,&jz3);
1378
1379 /* Calculate displacement vector */
1380 dx00 = _mm_sub_pd(ix0,jx0);
1381 dy00 = _mm_sub_pd(iy0,jy0);
1382 dz00 = _mm_sub_pd(iz0,jz0);
1383 dx11 = _mm_sub_pd(ix1,jx1);
1384 dy11 = _mm_sub_pd(iy1,jy1);
1385 dz11 = _mm_sub_pd(iz1,jz1);
1386 dx12 = _mm_sub_pd(ix1,jx2);
1387 dy12 = _mm_sub_pd(iy1,jy2);
1388 dz12 = _mm_sub_pd(iz1,jz2);
1389 dx13 = _mm_sub_pd(ix1,jx3);
1390 dy13 = _mm_sub_pd(iy1,jy3);
1391 dz13 = _mm_sub_pd(iz1,jz3);
1392 dx21 = _mm_sub_pd(ix2,jx1);
1393 dy21 = _mm_sub_pd(iy2,jy1);
1394 dz21 = _mm_sub_pd(iz2,jz1);
1395 dx22 = _mm_sub_pd(ix2,jx2);
1396 dy22 = _mm_sub_pd(iy2,jy2);
1397 dz22 = _mm_sub_pd(iz2,jz2);
1398 dx23 = _mm_sub_pd(ix2,jx3);
1399 dy23 = _mm_sub_pd(iy2,jy3);
1400 dz23 = _mm_sub_pd(iz2,jz3);
1401 dx31 = _mm_sub_pd(ix3,jx1);
1402 dy31 = _mm_sub_pd(iy3,jy1);
1403 dz31 = _mm_sub_pd(iz3,jz1);
1404 dx32 = _mm_sub_pd(ix3,jx2);
1405 dy32 = _mm_sub_pd(iy3,jy2);
1406 dz32 = _mm_sub_pd(iz3,jz2);
1407 dx33 = _mm_sub_pd(ix3,jx3);
1408 dy33 = _mm_sub_pd(iy3,jy3);
1409 dz33 = _mm_sub_pd(iz3,jz3);
1410
1411 /* Calculate squared distance and things based on it */
1412 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1413 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1414 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1415 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1416 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1417 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1418 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1419 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1420 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1421 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1422
1423 rinv11 = sse2_invsqrt_d(rsq11);
1424 rinv12 = sse2_invsqrt_d(rsq12);
1425 rinv13 = sse2_invsqrt_d(rsq13);
1426 rinv21 = sse2_invsqrt_d(rsq21);
1427 rinv22 = sse2_invsqrt_d(rsq22);
1428 rinv23 = sse2_invsqrt_d(rsq23);
1429 rinv31 = sse2_invsqrt_d(rsq31);
1430 rinv32 = sse2_invsqrt_d(rsq32);
1431 rinv33 = sse2_invsqrt_d(rsq33);
1432
1433 rinvsq00 = sse2_inv_d(rsq00);
1434 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1435 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1436 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1437 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1438 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1439 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1440 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1441 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1442 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1443
1444 fjx0 = _mm_setzero_pd();
1445 fjy0 = _mm_setzero_pd();
1446 fjz0 = _mm_setzero_pd();
1447 fjx1 = _mm_setzero_pd();
1448 fjy1 = _mm_setzero_pd();
1449 fjz1 = _mm_setzero_pd();
1450 fjx2 = _mm_setzero_pd();
1451 fjy2 = _mm_setzero_pd();
1452 fjz2 = _mm_setzero_pd();
1453 fjx3 = _mm_setzero_pd();
1454 fjy3 = _mm_setzero_pd();
1455 fjz3 = _mm_setzero_pd();
1456
1457 /**************************
1458 * CALCULATE INTERACTIONS *
1459 **************************/
1460
1461 if (gmx_mm_any_lt(rsq00,rcutoff2))
1462 {
1463
1464 /* LENNARD-JONES DISPERSION/REPULSION */
1465
1466 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1467 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1468
1469 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1470
1471 fscal = fvdw;
1472
1473 fscal = _mm_and_pd(fscal,cutoff_mask);
1474
1475 /* Calculate temporary vectorial force */
1476 tx = _mm_mul_pd(fscal,dx00);
1477 ty = _mm_mul_pd(fscal,dy00);
1478 tz = _mm_mul_pd(fscal,dz00);
1479
1480 /* Update vectorial force */
1481 fix0 = _mm_add_pd(fix0,tx);
1482 fiy0 = _mm_add_pd(fiy0,ty);
1483 fiz0 = _mm_add_pd(fiz0,tz);
1484
1485 fjx0 = _mm_add_pd(fjx0,tx);
1486 fjy0 = _mm_add_pd(fjy0,ty);
1487 fjz0 = _mm_add_pd(fjz0,tz);
1488
1489 }
1490
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1494
1495 if (gmx_mm_any_lt(rsq11,rcutoff2))
1496 {
1497
1498 /* REACTION-FIELD ELECTROSTATICS */
1499 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1500
1501 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1502
1503 fscal = felec;
1504
1505 fscal = _mm_and_pd(fscal,cutoff_mask);
1506
1507 /* Calculate temporary vectorial force */
1508 tx = _mm_mul_pd(fscal,dx11);
1509 ty = _mm_mul_pd(fscal,dy11);
1510 tz = _mm_mul_pd(fscal,dz11);
1511
1512 /* Update vectorial force */
1513 fix1 = _mm_add_pd(fix1,tx);
1514 fiy1 = _mm_add_pd(fiy1,ty);
1515 fiz1 = _mm_add_pd(fiz1,tz);
1516
1517 fjx1 = _mm_add_pd(fjx1,tx);
1518 fjy1 = _mm_add_pd(fjy1,ty);
1519 fjz1 = _mm_add_pd(fjz1,tz);
1520
1521 }
1522
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1526
1527 if (gmx_mm_any_lt(rsq12,rcutoff2))
1528 {
1529
1530 /* REACTION-FIELD ELECTROSTATICS */
1531 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1532
1533 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1534
1535 fscal = felec;
1536
1537 fscal = _mm_and_pd(fscal,cutoff_mask);
1538
1539 /* Calculate temporary vectorial force */
1540 tx = _mm_mul_pd(fscal,dx12);
1541 ty = _mm_mul_pd(fscal,dy12);
1542 tz = _mm_mul_pd(fscal,dz12);
1543
1544 /* Update vectorial force */
1545 fix1 = _mm_add_pd(fix1,tx);
1546 fiy1 = _mm_add_pd(fiy1,ty);
1547 fiz1 = _mm_add_pd(fiz1,tz);
1548
1549 fjx2 = _mm_add_pd(fjx2,tx);
1550 fjy2 = _mm_add_pd(fjy2,ty);
1551 fjz2 = _mm_add_pd(fjz2,tz);
1552
1553 }
1554
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1558
1559 if (gmx_mm_any_lt(rsq13,rcutoff2))
1560 {
1561
1562 /* REACTION-FIELD ELECTROSTATICS */
1563 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1564
1565 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1566
1567 fscal = felec;
1568
1569 fscal = _mm_and_pd(fscal,cutoff_mask);
1570
1571 /* Calculate temporary vectorial force */
1572 tx = _mm_mul_pd(fscal,dx13);
1573 ty = _mm_mul_pd(fscal,dy13);
1574 tz = _mm_mul_pd(fscal,dz13);
1575
1576 /* Update vectorial force */
1577 fix1 = _mm_add_pd(fix1,tx);
1578 fiy1 = _mm_add_pd(fiy1,ty);
1579 fiz1 = _mm_add_pd(fiz1,tz);
1580
1581 fjx3 = _mm_add_pd(fjx3,tx);
1582 fjy3 = _mm_add_pd(fjy3,ty);
1583 fjz3 = _mm_add_pd(fjz3,tz);
1584
1585 }
1586
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1590
1591 if (gmx_mm_any_lt(rsq21,rcutoff2))
1592 {
1593
1594 /* REACTION-FIELD ELECTROSTATICS */
1595 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1596
1597 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1598
1599 fscal = felec;
1600
1601 fscal = _mm_and_pd(fscal,cutoff_mask);
1602
1603 /* Calculate temporary vectorial force */
1604 tx = _mm_mul_pd(fscal,dx21);
1605 ty = _mm_mul_pd(fscal,dy21);
1606 tz = _mm_mul_pd(fscal,dz21);
1607
1608 /* Update vectorial force */
1609 fix2 = _mm_add_pd(fix2,tx);
1610 fiy2 = _mm_add_pd(fiy2,ty);
1611 fiz2 = _mm_add_pd(fiz2,tz);
1612
1613 fjx1 = _mm_add_pd(fjx1,tx);
1614 fjy1 = _mm_add_pd(fjy1,ty);
1615 fjz1 = _mm_add_pd(fjz1,tz);
1616
1617 }
1618
1619 /**************************
1620 * CALCULATE INTERACTIONS *
1621 **************************/
1622
1623 if (gmx_mm_any_lt(rsq22,rcutoff2))
1624 {
1625
1626 /* REACTION-FIELD ELECTROSTATICS */
1627 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1628
1629 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1630
1631 fscal = felec;
1632
1633 fscal = _mm_and_pd(fscal,cutoff_mask);
1634
1635 /* Calculate temporary vectorial force */
1636 tx = _mm_mul_pd(fscal,dx22);
1637 ty = _mm_mul_pd(fscal,dy22);
1638 tz = _mm_mul_pd(fscal,dz22);
1639
1640 /* Update vectorial force */
1641 fix2 = _mm_add_pd(fix2,tx);
1642 fiy2 = _mm_add_pd(fiy2,ty);
1643 fiz2 = _mm_add_pd(fiz2,tz);
1644
1645 fjx2 = _mm_add_pd(fjx2,tx);
1646 fjy2 = _mm_add_pd(fjy2,ty);
1647 fjz2 = _mm_add_pd(fjz2,tz);
1648
1649 }
1650
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1654
1655 if (gmx_mm_any_lt(rsq23,rcutoff2))
1656 {
1657
1658 /* REACTION-FIELD ELECTROSTATICS */
1659 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1660
1661 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1662
1663 fscal = felec;
1664
1665 fscal = _mm_and_pd(fscal,cutoff_mask);
1666
1667 /* Calculate temporary vectorial force */
1668 tx = _mm_mul_pd(fscal,dx23);
1669 ty = _mm_mul_pd(fscal,dy23);
1670 tz = _mm_mul_pd(fscal,dz23);
1671
1672 /* Update vectorial force */
1673 fix2 = _mm_add_pd(fix2,tx);
1674 fiy2 = _mm_add_pd(fiy2,ty);
1675 fiz2 = _mm_add_pd(fiz2,tz);
1676
1677 fjx3 = _mm_add_pd(fjx3,tx);
1678 fjy3 = _mm_add_pd(fjy3,ty);
1679 fjz3 = _mm_add_pd(fjz3,tz);
1680
1681 }
1682
1683 /**************************
1684 * CALCULATE INTERACTIONS *
1685 **************************/
1686
1687 if (gmx_mm_any_lt(rsq31,rcutoff2))
1688 {
1689
1690 /* REACTION-FIELD ELECTROSTATICS */
1691 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1692
1693 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1694
1695 fscal = felec;
1696
1697 fscal = _mm_and_pd(fscal,cutoff_mask);
1698
1699 /* Calculate temporary vectorial force */
1700 tx = _mm_mul_pd(fscal,dx31);
1701 ty = _mm_mul_pd(fscal,dy31);
1702 tz = _mm_mul_pd(fscal,dz31);
1703
1704 /* Update vectorial force */
1705 fix3 = _mm_add_pd(fix3,tx);
1706 fiy3 = _mm_add_pd(fiy3,ty);
1707 fiz3 = _mm_add_pd(fiz3,tz);
1708
1709 fjx1 = _mm_add_pd(fjx1,tx);
1710 fjy1 = _mm_add_pd(fjy1,ty);
1711 fjz1 = _mm_add_pd(fjz1,tz);
1712
1713 }
1714
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1718
1719 if (gmx_mm_any_lt(rsq32,rcutoff2))
1720 {
1721
1722 /* REACTION-FIELD ELECTROSTATICS */
1723 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1724
1725 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1726
1727 fscal = felec;
1728
1729 fscal = _mm_and_pd(fscal,cutoff_mask);
1730
1731 /* Calculate temporary vectorial force */
1732 tx = _mm_mul_pd(fscal,dx32);
1733 ty = _mm_mul_pd(fscal,dy32);
1734 tz = _mm_mul_pd(fscal,dz32);
1735
1736 /* Update vectorial force */
1737 fix3 = _mm_add_pd(fix3,tx);
1738 fiy3 = _mm_add_pd(fiy3,ty);
1739 fiz3 = _mm_add_pd(fiz3,tz);
1740
1741 fjx2 = _mm_add_pd(fjx2,tx);
1742 fjy2 = _mm_add_pd(fjy2,ty);
1743 fjz2 = _mm_add_pd(fjz2,tz);
1744
1745 }
1746
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1750
1751 if (gmx_mm_any_lt(rsq33,rcutoff2))
1752 {
1753
1754 /* REACTION-FIELD ELECTROSTATICS */
1755 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1756
1757 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1758
1759 fscal = felec;
1760
1761 fscal = _mm_and_pd(fscal,cutoff_mask);
1762
1763 /* Calculate temporary vectorial force */
1764 tx = _mm_mul_pd(fscal,dx33);
1765 ty = _mm_mul_pd(fscal,dy33);
1766 tz = _mm_mul_pd(fscal,dz33);
1767
1768 /* Update vectorial force */
1769 fix3 = _mm_add_pd(fix3,tx);
1770 fiy3 = _mm_add_pd(fiy3,ty);
1771 fiz3 = _mm_add_pd(fiz3,tz);
1772
1773 fjx3 = _mm_add_pd(fjx3,tx);
1774 fjy3 = _mm_add_pd(fjy3,ty);
1775 fjz3 = _mm_add_pd(fjz3,tz);
1776
1777 }
1778
1779 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1780
1781 /* Inner loop uses 303 flops */
1782 }
1783
1784 if(jidx<j_index_end)
1785 {
1786
1787 jnrA = jjnr[jidx];
1788 j_coord_offsetA = DIM*jnrA;
1789
1790 /* load j atom coordinates */
1791 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1792 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1793 &jy2,&jz2,&jx3,&jy3,&jz3);
1794
1795 /* Calculate displacement vector */
1796 dx00 = _mm_sub_pd(ix0,jx0);
1797 dy00 = _mm_sub_pd(iy0,jy0);
1798 dz00 = _mm_sub_pd(iz0,jz0);
1799 dx11 = _mm_sub_pd(ix1,jx1);
1800 dy11 = _mm_sub_pd(iy1,jy1);
1801 dz11 = _mm_sub_pd(iz1,jz1);
1802 dx12 = _mm_sub_pd(ix1,jx2);
1803 dy12 = _mm_sub_pd(iy1,jy2);
1804 dz12 = _mm_sub_pd(iz1,jz2);
1805 dx13 = _mm_sub_pd(ix1,jx3);
1806 dy13 = _mm_sub_pd(iy1,jy3);
1807 dz13 = _mm_sub_pd(iz1,jz3);
1808 dx21 = _mm_sub_pd(ix2,jx1);
1809 dy21 = _mm_sub_pd(iy2,jy1);
1810 dz21 = _mm_sub_pd(iz2,jz1);
1811 dx22 = _mm_sub_pd(ix2,jx2);
1812 dy22 = _mm_sub_pd(iy2,jy2);
1813 dz22 = _mm_sub_pd(iz2,jz2);
1814 dx23 = _mm_sub_pd(ix2,jx3);
1815 dy23 = _mm_sub_pd(iy2,jy3);
1816 dz23 = _mm_sub_pd(iz2,jz3);
1817 dx31 = _mm_sub_pd(ix3,jx1);
1818 dy31 = _mm_sub_pd(iy3,jy1);
1819 dz31 = _mm_sub_pd(iz3,jz1);
1820 dx32 = _mm_sub_pd(ix3,jx2);
1821 dy32 = _mm_sub_pd(iy3,jy2);
1822 dz32 = _mm_sub_pd(iz3,jz2);
1823 dx33 = _mm_sub_pd(ix3,jx3);
1824 dy33 = _mm_sub_pd(iy3,jy3);
1825 dz33 = _mm_sub_pd(iz3,jz3);
1826
1827 /* Calculate squared distance and things based on it */
1828 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1829 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1830 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1831 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1832 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1833 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1834 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1835 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1836 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1837 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1838
1839 rinv11 = sse2_invsqrt_d(rsq11);
1840 rinv12 = sse2_invsqrt_d(rsq12);
1841 rinv13 = sse2_invsqrt_d(rsq13);
1842 rinv21 = sse2_invsqrt_d(rsq21);
1843 rinv22 = sse2_invsqrt_d(rsq22);
1844 rinv23 = sse2_invsqrt_d(rsq23);
1845 rinv31 = sse2_invsqrt_d(rsq31);
1846 rinv32 = sse2_invsqrt_d(rsq32);
1847 rinv33 = sse2_invsqrt_d(rsq33);
1848
1849 rinvsq00 = sse2_inv_d(rsq00);
1850 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1851 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1852 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1853 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1854 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1855 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1856 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1857 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1858 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1859
1860 fjx0 = _mm_setzero_pd();
1861 fjy0 = _mm_setzero_pd();
1862 fjz0 = _mm_setzero_pd();
1863 fjx1 = _mm_setzero_pd();
1864 fjy1 = _mm_setzero_pd();
1865 fjz1 = _mm_setzero_pd();
1866 fjx2 = _mm_setzero_pd();
1867 fjy2 = _mm_setzero_pd();
1868 fjz2 = _mm_setzero_pd();
1869 fjx3 = _mm_setzero_pd();
1870 fjy3 = _mm_setzero_pd();
1871 fjz3 = _mm_setzero_pd();
1872
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1876
1877 if (gmx_mm_any_lt(rsq00,rcutoff2))
1878 {
1879
1880 /* LENNARD-JONES DISPERSION/REPULSION */
1881
1882 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1883 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1884
1885 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1886
1887 fscal = fvdw;
1888
1889 fscal = _mm_and_pd(fscal,cutoff_mask);
1890
1891 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1892
1893 /* Calculate temporary vectorial force */
1894 tx = _mm_mul_pd(fscal,dx00);
1895 ty = _mm_mul_pd(fscal,dy00);
1896 tz = _mm_mul_pd(fscal,dz00);
1897
1898 /* Update vectorial force */
1899 fix0 = _mm_add_pd(fix0,tx);
1900 fiy0 = _mm_add_pd(fiy0,ty);
1901 fiz0 = _mm_add_pd(fiz0,tz);
1902
1903 fjx0 = _mm_add_pd(fjx0,tx);
1904 fjy0 = _mm_add_pd(fjy0,ty);
1905 fjz0 = _mm_add_pd(fjz0,tz);
1906
1907 }
1908
1909 /**************************
1910 * CALCULATE INTERACTIONS *
1911 **************************/
1912
1913 if (gmx_mm_any_lt(rsq11,rcutoff2))
1914 {
1915
1916 /* REACTION-FIELD ELECTROSTATICS */
1917 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1918
1919 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1920
1921 fscal = felec;
1922
1923 fscal = _mm_and_pd(fscal,cutoff_mask);
1924
1925 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1926
1927 /* Calculate temporary vectorial force */
1928 tx = _mm_mul_pd(fscal,dx11);
1929 ty = _mm_mul_pd(fscal,dy11);
1930 tz = _mm_mul_pd(fscal,dz11);
1931
1932 /* Update vectorial force */
1933 fix1 = _mm_add_pd(fix1,tx);
1934 fiy1 = _mm_add_pd(fiy1,ty);
1935 fiz1 = _mm_add_pd(fiz1,tz);
1936
1937 fjx1 = _mm_add_pd(fjx1,tx);
1938 fjy1 = _mm_add_pd(fjy1,ty);
1939 fjz1 = _mm_add_pd(fjz1,tz);
1940
1941 }
1942
1943 /**************************
1944 * CALCULATE INTERACTIONS *
1945 **************************/
1946
1947 if (gmx_mm_any_lt(rsq12,rcutoff2))
1948 {
1949
1950 /* REACTION-FIELD ELECTROSTATICS */
1951 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1952
1953 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1954
1955 fscal = felec;
1956
1957 fscal = _mm_and_pd(fscal,cutoff_mask);
1958
1959 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1960
1961 /* Calculate temporary vectorial force */
1962 tx = _mm_mul_pd(fscal,dx12);
1963 ty = _mm_mul_pd(fscal,dy12);
1964 tz = _mm_mul_pd(fscal,dz12);
1965
1966 /* Update vectorial force */
1967 fix1 = _mm_add_pd(fix1,tx);
1968 fiy1 = _mm_add_pd(fiy1,ty);
1969 fiz1 = _mm_add_pd(fiz1,tz);
1970
1971 fjx2 = _mm_add_pd(fjx2,tx);
1972 fjy2 = _mm_add_pd(fjy2,ty);
1973 fjz2 = _mm_add_pd(fjz2,tz);
1974
1975 }
1976
1977 /**************************
1978 * CALCULATE INTERACTIONS *
1979 **************************/
1980
1981 if (gmx_mm_any_lt(rsq13,rcutoff2))
1982 {
1983
1984 /* REACTION-FIELD ELECTROSTATICS */
1985 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1986
1987 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1988
1989 fscal = felec;
1990
1991 fscal = _mm_and_pd(fscal,cutoff_mask);
1992
1993 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1994
1995 /* Calculate temporary vectorial force */
1996 tx = _mm_mul_pd(fscal,dx13);
1997 ty = _mm_mul_pd(fscal,dy13);
1998 tz = _mm_mul_pd(fscal,dz13);
1999
2000 /* Update vectorial force */
2001 fix1 = _mm_add_pd(fix1,tx);
2002 fiy1 = _mm_add_pd(fiy1,ty);
2003 fiz1 = _mm_add_pd(fiz1,tz);
2004
2005 fjx3 = _mm_add_pd(fjx3,tx);
2006 fjy3 = _mm_add_pd(fjy3,ty);
2007 fjz3 = _mm_add_pd(fjz3,tz);
2008
2009 }
2010
2011 /**************************
2012 * CALCULATE INTERACTIONS *
2013 **************************/
2014
2015 if (gmx_mm_any_lt(rsq21,rcutoff2))
2016 {
2017
2018 /* REACTION-FIELD ELECTROSTATICS */
2019 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2020
2021 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2022
2023 fscal = felec;
2024
2025 fscal = _mm_and_pd(fscal,cutoff_mask);
2026
2027 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2028
2029 /* Calculate temporary vectorial force */
2030 tx = _mm_mul_pd(fscal,dx21);
2031 ty = _mm_mul_pd(fscal,dy21);
2032 tz = _mm_mul_pd(fscal,dz21);
2033
2034 /* Update vectorial force */
2035 fix2 = _mm_add_pd(fix2,tx);
2036 fiy2 = _mm_add_pd(fiy2,ty);
2037 fiz2 = _mm_add_pd(fiz2,tz);
2038
2039 fjx1 = _mm_add_pd(fjx1,tx);
2040 fjy1 = _mm_add_pd(fjy1,ty);
2041 fjz1 = _mm_add_pd(fjz1,tz);
2042
2043 }
2044
2045 /**************************
2046 * CALCULATE INTERACTIONS *
2047 **************************/
2048
2049 if (gmx_mm_any_lt(rsq22,rcutoff2))
2050 {
2051
2052 /* REACTION-FIELD ELECTROSTATICS */
2053 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2054
2055 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2056
2057 fscal = felec;
2058
2059 fscal = _mm_and_pd(fscal,cutoff_mask);
2060
2061 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2062
2063 /* Calculate temporary vectorial force */
2064 tx = _mm_mul_pd(fscal,dx22);
2065 ty = _mm_mul_pd(fscal,dy22);
2066 tz = _mm_mul_pd(fscal,dz22);
2067
2068 /* Update vectorial force */
2069 fix2 = _mm_add_pd(fix2,tx);
2070 fiy2 = _mm_add_pd(fiy2,ty);
2071 fiz2 = _mm_add_pd(fiz2,tz);
2072
2073 fjx2 = _mm_add_pd(fjx2,tx);
2074 fjy2 = _mm_add_pd(fjy2,ty);
2075 fjz2 = _mm_add_pd(fjz2,tz);
2076
2077 }
2078
2079 /**************************
2080 * CALCULATE INTERACTIONS *
2081 **************************/
2082
2083 if (gmx_mm_any_lt(rsq23,rcutoff2))
2084 {
2085
2086 /* REACTION-FIELD ELECTROSTATICS */
2087 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2088
2089 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2090
2091 fscal = felec;
2092
2093 fscal = _mm_and_pd(fscal,cutoff_mask);
2094
2095 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2096
2097 /* Calculate temporary vectorial force */
2098 tx = _mm_mul_pd(fscal,dx23);
2099 ty = _mm_mul_pd(fscal,dy23);
2100 tz = _mm_mul_pd(fscal,dz23);
2101
2102 /* Update vectorial force */
2103 fix2 = _mm_add_pd(fix2,tx);
2104 fiy2 = _mm_add_pd(fiy2,ty);
2105 fiz2 = _mm_add_pd(fiz2,tz);
2106
2107 fjx3 = _mm_add_pd(fjx3,tx);
2108 fjy3 = _mm_add_pd(fjy3,ty);
2109 fjz3 = _mm_add_pd(fjz3,tz);
2110
2111 }
2112
2113 /**************************
2114 * CALCULATE INTERACTIONS *
2115 **************************/
2116
2117 if (gmx_mm_any_lt(rsq31,rcutoff2))
2118 {
2119
2120 /* REACTION-FIELD ELECTROSTATICS */
2121 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2122
2123 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2124
2125 fscal = felec;
2126
2127 fscal = _mm_and_pd(fscal,cutoff_mask);
2128
2129 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2130
2131 /* Calculate temporary vectorial force */
2132 tx = _mm_mul_pd(fscal,dx31);
2133 ty = _mm_mul_pd(fscal,dy31);
2134 tz = _mm_mul_pd(fscal,dz31);
2135
2136 /* Update vectorial force */
2137 fix3 = _mm_add_pd(fix3,tx);
2138 fiy3 = _mm_add_pd(fiy3,ty);
2139 fiz3 = _mm_add_pd(fiz3,tz);
2140
2141 fjx1 = _mm_add_pd(fjx1,tx);
2142 fjy1 = _mm_add_pd(fjy1,ty);
2143 fjz1 = _mm_add_pd(fjz1,tz);
2144
2145 }
2146
2147 /**************************
2148 * CALCULATE INTERACTIONS *
2149 **************************/
2150
2151 if (gmx_mm_any_lt(rsq32,rcutoff2))
2152 {
2153
2154 /* REACTION-FIELD ELECTROSTATICS */
2155 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2156
2157 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2158
2159 fscal = felec;
2160
2161 fscal = _mm_and_pd(fscal,cutoff_mask);
2162
2163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2164
2165 /* Calculate temporary vectorial force */
2166 tx = _mm_mul_pd(fscal,dx32);
2167 ty = _mm_mul_pd(fscal,dy32);
2168 tz = _mm_mul_pd(fscal,dz32);
2169
2170 /* Update vectorial force */
2171 fix3 = _mm_add_pd(fix3,tx);
2172 fiy3 = _mm_add_pd(fiy3,ty);
2173 fiz3 = _mm_add_pd(fiz3,tz);
2174
2175 fjx2 = _mm_add_pd(fjx2,tx);
2176 fjy2 = _mm_add_pd(fjy2,ty);
2177 fjz2 = _mm_add_pd(fjz2,tz);
2178
2179 }
2180
2181 /**************************
2182 * CALCULATE INTERACTIONS *
2183 **************************/
2184
2185 if (gmx_mm_any_lt(rsq33,rcutoff2))
2186 {
2187
2188 /* REACTION-FIELD ELECTROSTATICS */
2189 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2190
2191 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2192
2193 fscal = felec;
2194
2195 fscal = _mm_and_pd(fscal,cutoff_mask);
2196
2197 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2198
2199 /* Calculate temporary vectorial force */
2200 tx = _mm_mul_pd(fscal,dx33);
2201 ty = _mm_mul_pd(fscal,dy33);
2202 tz = _mm_mul_pd(fscal,dz33);
2203
2204 /* Update vectorial force */
2205 fix3 = _mm_add_pd(fix3,tx);
2206 fiy3 = _mm_add_pd(fiy3,ty);
2207 fiz3 = _mm_add_pd(fiz3,tz);
2208
2209 fjx3 = _mm_add_pd(fjx3,tx);
2210 fjy3 = _mm_add_pd(fjy3,ty);
2211 fjz3 = _mm_add_pd(fjz3,tz);
2212
2213 }
2214
2215 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2216
2217 /* Inner loop uses 303 flops */
2218 }
2219
2220 /* End of innermost loop */
2221
2222 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2223 f+i_coord_offset,fshift+i_shift_offset);
2224
2225 /* Increment number of inner iterations */
2226 inneriter += j_index_end - j_index_start;
2227
2228 /* Outer loop uses 24 flops */
2229 }
2230
2231 /* Increment number of outer iterations */
2232 outeriter += nri;
2233
2234 /* Update outer/inner flops */
2235
2236 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2237 }
The ultimate molecular dynamics simulation package