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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_128_fma_double / nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_128_fma_double.c
blob276fecfd325dc15dddfe35aab09aec1e916d264e
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
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 avx_128_fma_double 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_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
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 refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 int vdwioffset0;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwioffset1;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 int vdwioffset2;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
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 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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 velec,felec,velecsum,facel,crf,krf,krf2;
102 real *charge;
103 int nvdwtype;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 int *vdwtype;
106 real *vdwparam;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128i vfitab;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
112 real *vftab;
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->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 vftab = kernel_data->table_vdw->data;
138 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
139
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
143 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
144 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146
147 jq0 = _mm_set1_pd(charge[inr+0]);
148 jq1 = _mm_set1_pd(charge[inr+1]);
149 jq2 = _mm_set1_pd(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm_mul_pd(iq0,jq0);
152 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq01 = _mm_mul_pd(iq0,jq1);
155 qq02 = _mm_mul_pd(iq0,jq2);
156 qq10 = _mm_mul_pd(iq1,jq0);
157 qq11 = _mm_mul_pd(iq1,jq1);
158 qq12 = _mm_mul_pd(iq1,jq2);
159 qq20 = _mm_mul_pd(iq2,jq0);
160 qq21 = _mm_mul_pd(iq2,jq1);
161 qq22 = _mm_mul_pd(iq2,jq2);
162
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
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_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
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
204 /* Reset potential sums */
205 velecsum = _mm_setzero_pd();
206 vvdwsum = _mm_setzero_pd();
207
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
210 {
211
212 /* Get j neighbor index, and coordinate index */
213 jnrA = jjnr[jidx];
214 jnrB = jjnr[jidx+1];
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
217
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
221
222 /* Calculate displacement vector */
223 dx00 = _mm_sub_pd(ix0,jx0);
224 dy00 = _mm_sub_pd(iy0,jy0);
225 dz00 = _mm_sub_pd(iz0,jz0);
226 dx01 = _mm_sub_pd(ix0,jx1);
227 dy01 = _mm_sub_pd(iy0,jy1);
228 dz01 = _mm_sub_pd(iz0,jz1);
229 dx02 = _mm_sub_pd(ix0,jx2);
230 dy02 = _mm_sub_pd(iy0,jy2);
231 dz02 = _mm_sub_pd(iz0,jz2);
232 dx10 = _mm_sub_pd(ix1,jx0);
233 dy10 = _mm_sub_pd(iy1,jy0);
234 dz10 = _mm_sub_pd(iz1,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx20 = _mm_sub_pd(ix2,jx0);
242 dy20 = _mm_sub_pd(iy2,jy0);
243 dz20 = _mm_sub_pd(iz2,jz0);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
250
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
254 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
255 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
256 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
257 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
258 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
259 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
260 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
261
262 rinv00 = gmx_mm_invsqrt_pd(rsq00);
263 rinv01 = gmx_mm_invsqrt_pd(rsq01);
264 rinv02 = gmx_mm_invsqrt_pd(rsq02);
265 rinv10 = gmx_mm_invsqrt_pd(rsq10);
266 rinv11 = gmx_mm_invsqrt_pd(rsq11);
267 rinv12 = gmx_mm_invsqrt_pd(rsq12);
268 rinv20 = gmx_mm_invsqrt_pd(rsq20);
269 rinv21 = gmx_mm_invsqrt_pd(rsq21);
270 rinv22 = gmx_mm_invsqrt_pd(rsq22);
271
272 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
273 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
274 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
275 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
276 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
277 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
278 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
279 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
280 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
281
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
291
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
295
296 if (gmx_mm_any_lt(rsq00,rcutoff2))
297 {
298
299 r00 = _mm_mul_pd(rsq00,rinv00);
300
301 /* Calculate table index by multiplying r with table scale and truncate to integer */
302 rt = _mm_mul_pd(r00,vftabscale);
303 vfitab = _mm_cvttpd_epi32(rt);
304 #ifdef __XOP__
305 vfeps = _mm_frcz_pd(rt);
306 #else
307 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
308 #endif
309 twovfeps = _mm_add_pd(vfeps,vfeps);
310 vfitab = _mm_slli_epi32(vfitab,3);
311
312 /* REACTION-FIELD ELECTROSTATICS */
313 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
314 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
315
316 /* CUBIC SPLINE TABLE DISPERSION */
317 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
318 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
319 GMX_MM_TRANSPOSE2_PD(Y,F);
320 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
321 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
322 GMX_MM_TRANSPOSE2_PD(G,H);
323 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
324 VV = _mm_macc_pd(vfeps,Fp,Y);
325 vvdw6 = _mm_mul_pd(c6_00,VV);
326 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
327 fvdw6 = _mm_mul_pd(c6_00,FF);
328
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
335 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
338 VV = _mm_macc_pd(vfeps,Fp,Y);
339 vvdw12 = _mm_mul_pd(c12_00,VV);
340 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
341 fvdw12 = _mm_mul_pd(c12_00,FF);
342 vvdw = _mm_add_pd(vvdw12,vvdw6);
343 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
344
345 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
346
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velec = _mm_and_pd(velec,cutoff_mask);
349 velecsum = _mm_add_pd(velecsum,velec);
350 vvdw = _mm_and_pd(vvdw,cutoff_mask);
351 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
352
353 fscal = _mm_add_pd(felec,fvdw);
354
355 fscal = _mm_and_pd(fscal,cutoff_mask);
356
357 /* Update vectorial force */
358 fix0 = _mm_macc_pd(dx00,fscal,fix0);
359 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
360 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
361
362 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
363 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
364 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
365
366 }
367
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
371
372 if (gmx_mm_any_lt(rsq01,rcutoff2))
373 {
374
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
377 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
378
379 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
380
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm_and_pd(velec,cutoff_mask);
383 velecsum = _mm_add_pd(velecsum,velec);
384
385 fscal = felec;
386
387 fscal = _mm_and_pd(fscal,cutoff_mask);
388
389 /* Update vectorial force */
390 fix0 = _mm_macc_pd(dx01,fscal,fix0);
391 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
392 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
393
394 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
395 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
396 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
397
398 }
399
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
403
404 if (gmx_mm_any_lt(rsq02,rcutoff2))
405 {
406
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
409 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
410
411 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
412
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _mm_and_pd(velec,cutoff_mask);
415 velecsum = _mm_add_pd(velecsum,velec);
416
417 fscal = felec;
418
419 fscal = _mm_and_pd(fscal,cutoff_mask);
420
421 /* Update vectorial force */
422 fix0 = _mm_macc_pd(dx02,fscal,fix0);
423 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
424 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
425
426 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
427 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
428 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
429
430 }
431
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
435
436 if (gmx_mm_any_lt(rsq10,rcutoff2))
437 {
438
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
441 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
442
443 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
444
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velec = _mm_and_pd(velec,cutoff_mask);
447 velecsum = _mm_add_pd(velecsum,velec);
448
449 fscal = felec;
450
451 fscal = _mm_and_pd(fscal,cutoff_mask);
452
453 /* Update vectorial force */
454 fix1 = _mm_macc_pd(dx10,fscal,fix1);
455 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
456 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
457
458 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
459 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
460 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
461
462 }
463
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
467
468 if (gmx_mm_any_lt(rsq11,rcutoff2))
469 {
470
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
473 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
474
475 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
476
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_pd(velec,cutoff_mask);
479 velecsum = _mm_add_pd(velecsum,velec);
480
481 fscal = felec;
482
483 fscal = _mm_and_pd(fscal,cutoff_mask);
484
485 /* Update vectorial force */
486 fix1 = _mm_macc_pd(dx11,fscal,fix1);
487 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
488 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
489
490 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
491 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
492 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
493
494 }
495
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
499
500 if (gmx_mm_any_lt(rsq12,rcutoff2))
501 {
502
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
505 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
506
507 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
508
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _mm_and_pd(velec,cutoff_mask);
511 velecsum = _mm_add_pd(velecsum,velec);
512
513 fscal = felec;
514
515 fscal = _mm_and_pd(fscal,cutoff_mask);
516
517 /* Update vectorial force */
518 fix1 = _mm_macc_pd(dx12,fscal,fix1);
519 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
520 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
521
522 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
523 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
524 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
525
526 }
527
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
531
532 if (gmx_mm_any_lt(rsq20,rcutoff2))
533 {
534
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
537 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
538
539 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
540
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_pd(velec,cutoff_mask);
543 velecsum = _mm_add_pd(velecsum,velec);
544
545 fscal = felec;
546
547 fscal = _mm_and_pd(fscal,cutoff_mask);
548
549 /* Update vectorial force */
550 fix2 = _mm_macc_pd(dx20,fscal,fix2);
551 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
552 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
553
554 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
555 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
556 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
557
558 }
559
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
563
564 if (gmx_mm_any_lt(rsq21,rcutoff2))
565 {
566
567 /* REACTION-FIELD ELECTROSTATICS */
568 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
569 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
570
571 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
572
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _mm_and_pd(velec,cutoff_mask);
575 velecsum = _mm_add_pd(velecsum,velec);
576
577 fscal = felec;
578
579 fscal = _mm_and_pd(fscal,cutoff_mask);
580
581 /* Update vectorial force */
582 fix2 = _mm_macc_pd(dx21,fscal,fix2);
583 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
584 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
585
586 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
587 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
588 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
589
590 }
591
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
595
596 if (gmx_mm_any_lt(rsq22,rcutoff2))
597 {
598
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
601 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
602
603 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
604
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_and_pd(velec,cutoff_mask);
607 velecsum = _mm_add_pd(velecsum,velec);
608
609 fscal = felec;
610
611 fscal = _mm_and_pd(fscal,cutoff_mask);
612
613 /* Update vectorial force */
614 fix2 = _mm_macc_pd(dx22,fscal,fix2);
615 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
616 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
617
618 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
619 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
620 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
621
622 }
623
624 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
625
626 /* Inner loop uses 387 flops */
627 }
628
629 if(jidx<j_index_end)
630 {
631
632 jnrA = jjnr[jidx];
633 j_coord_offsetA = DIM*jnrA;
634
635 /* load j atom coordinates */
636 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
637 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
638
639 /* Calculate displacement vector */
640 dx00 = _mm_sub_pd(ix0,jx0);
641 dy00 = _mm_sub_pd(iy0,jy0);
642 dz00 = _mm_sub_pd(iz0,jz0);
643 dx01 = _mm_sub_pd(ix0,jx1);
644 dy01 = _mm_sub_pd(iy0,jy1);
645 dz01 = _mm_sub_pd(iz0,jz1);
646 dx02 = _mm_sub_pd(ix0,jx2);
647 dy02 = _mm_sub_pd(iy0,jy2);
648 dz02 = _mm_sub_pd(iz0,jz2);
649 dx10 = _mm_sub_pd(ix1,jx0);
650 dy10 = _mm_sub_pd(iy1,jy0);
651 dz10 = _mm_sub_pd(iz1,jz0);
652 dx11 = _mm_sub_pd(ix1,jx1);
653 dy11 = _mm_sub_pd(iy1,jy1);
654 dz11 = _mm_sub_pd(iz1,jz1);
655 dx12 = _mm_sub_pd(ix1,jx2);
656 dy12 = _mm_sub_pd(iy1,jy2);
657 dz12 = _mm_sub_pd(iz1,jz2);
658 dx20 = _mm_sub_pd(ix2,jx0);
659 dy20 = _mm_sub_pd(iy2,jy0);
660 dz20 = _mm_sub_pd(iz2,jz0);
661 dx21 = _mm_sub_pd(ix2,jx1);
662 dy21 = _mm_sub_pd(iy2,jy1);
663 dz21 = _mm_sub_pd(iz2,jz1);
664 dx22 = _mm_sub_pd(ix2,jx2);
665 dy22 = _mm_sub_pd(iy2,jy2);
666 dz22 = _mm_sub_pd(iz2,jz2);
667
668 /* Calculate squared distance and things based on it */
669 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
670 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
671 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
672 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
673 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
674 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
675 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
676 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
677 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
678
679 rinv00 = gmx_mm_invsqrt_pd(rsq00);
680 rinv01 = gmx_mm_invsqrt_pd(rsq01);
681 rinv02 = gmx_mm_invsqrt_pd(rsq02);
682 rinv10 = gmx_mm_invsqrt_pd(rsq10);
683 rinv11 = gmx_mm_invsqrt_pd(rsq11);
684 rinv12 = gmx_mm_invsqrt_pd(rsq12);
685 rinv20 = gmx_mm_invsqrt_pd(rsq20);
686 rinv21 = gmx_mm_invsqrt_pd(rsq21);
687 rinv22 = gmx_mm_invsqrt_pd(rsq22);
688
689 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
690 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
691 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
692 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
693 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
694 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
695 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
696 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
697 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
698
699 fjx0 = _mm_setzero_pd();
700 fjy0 = _mm_setzero_pd();
701 fjz0 = _mm_setzero_pd();
702 fjx1 = _mm_setzero_pd();
703 fjy1 = _mm_setzero_pd();
704 fjz1 = _mm_setzero_pd();
705 fjx2 = _mm_setzero_pd();
706 fjy2 = _mm_setzero_pd();
707 fjz2 = _mm_setzero_pd();
708
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
712
713 if (gmx_mm_any_lt(rsq00,rcutoff2))
714 {
715
716 r00 = _mm_mul_pd(rsq00,rinv00);
717
718 /* Calculate table index by multiplying r with table scale and truncate to integer */
719 rt = _mm_mul_pd(r00,vftabscale);
720 vfitab = _mm_cvttpd_epi32(rt);
721 #ifdef __XOP__
722 vfeps = _mm_frcz_pd(rt);
723 #else
724 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
725 #endif
726 twovfeps = _mm_add_pd(vfeps,vfeps);
727 vfitab = _mm_slli_epi32(vfitab,3);
728
729 /* REACTION-FIELD ELECTROSTATICS */
730 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
731 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
732
733 /* CUBIC SPLINE TABLE DISPERSION */
734 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
735 F = _mm_setzero_pd();
736 GMX_MM_TRANSPOSE2_PD(Y,F);
737 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
738 H = _mm_setzero_pd();
739 GMX_MM_TRANSPOSE2_PD(G,H);
740 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
741 VV = _mm_macc_pd(vfeps,Fp,Y);
742 vvdw6 = _mm_mul_pd(c6_00,VV);
743 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
744 fvdw6 = _mm_mul_pd(c6_00,FF);
745
746 /* CUBIC SPLINE TABLE REPULSION */
747 vfitab = _mm_add_epi32(vfitab,ifour);
748 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
749 F = _mm_setzero_pd();
750 GMX_MM_TRANSPOSE2_PD(Y,F);
751 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
752 H = _mm_setzero_pd();
753 GMX_MM_TRANSPOSE2_PD(G,H);
754 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
755 VV = _mm_macc_pd(vfeps,Fp,Y);
756 vvdw12 = _mm_mul_pd(c12_00,VV);
757 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
758 fvdw12 = _mm_mul_pd(c12_00,FF);
759 vvdw = _mm_add_pd(vvdw12,vvdw6);
760 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
761
762 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
763
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_and_pd(velec,cutoff_mask);
766 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
767 velecsum = _mm_add_pd(velecsum,velec);
768 vvdw = _mm_and_pd(vvdw,cutoff_mask);
769 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
770 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
771
772 fscal = _mm_add_pd(felec,fvdw);
773
774 fscal = _mm_and_pd(fscal,cutoff_mask);
775
776 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
777
778 /* Update vectorial force */
779 fix0 = _mm_macc_pd(dx00,fscal,fix0);
780 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
781 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
782
783 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
784 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
785 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
786
787 }
788
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
792
793 if (gmx_mm_any_lt(rsq01,rcutoff2))
794 {
795
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
798 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
799
800 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
801
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_pd(velec,cutoff_mask);
804 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
805 velecsum = _mm_add_pd(velecsum,velec);
806
807 fscal = felec;
808
809 fscal = _mm_and_pd(fscal,cutoff_mask);
810
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
812
813 /* Update vectorial force */
814 fix0 = _mm_macc_pd(dx01,fscal,fix0);
815 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
816 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
817
818 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
819 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
820 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
821
822 }
823
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
827
828 if (gmx_mm_any_lt(rsq02,rcutoff2))
829 {
830
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
833 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
834
835 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
836
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_pd(velec,cutoff_mask);
839 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
840 velecsum = _mm_add_pd(velecsum,velec);
841
842 fscal = felec;
843
844 fscal = _mm_and_pd(fscal,cutoff_mask);
845
846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
847
848 /* Update vectorial force */
849 fix0 = _mm_macc_pd(dx02,fscal,fix0);
850 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
851 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
852
853 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
854 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
855 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
856
857 }
858
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
862
863 if (gmx_mm_any_lt(rsq10,rcutoff2))
864 {
865
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
868 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
869
870 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
871
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_pd(velec,cutoff_mask);
874 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
875 velecsum = _mm_add_pd(velecsum,velec);
876
877 fscal = felec;
878
879 fscal = _mm_and_pd(fscal,cutoff_mask);
880
881 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
882
883 /* Update vectorial force */
884 fix1 = _mm_macc_pd(dx10,fscal,fix1);
885 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
886 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
887
888 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
889 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
890 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
891
892 }
893
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
897
898 if (gmx_mm_any_lt(rsq11,rcutoff2))
899 {
900
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
903 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
904
905 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
906
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_pd(velec,cutoff_mask);
909 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
910 velecsum = _mm_add_pd(velecsum,velec);
911
912 fscal = felec;
913
914 fscal = _mm_and_pd(fscal,cutoff_mask);
915
916 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
917
918 /* Update vectorial force */
919 fix1 = _mm_macc_pd(dx11,fscal,fix1);
920 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
921 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
922
923 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
924 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
925 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
926
927 }
928
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
932
933 if (gmx_mm_any_lt(rsq12,rcutoff2))
934 {
935
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
938 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
939
940 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
941
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
946
947 fscal = felec;
948
949 fscal = _mm_and_pd(fscal,cutoff_mask);
950
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
952
953 /* Update vectorial force */
954 fix1 = _mm_macc_pd(dx12,fscal,fix1);
955 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
956 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
957
958 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
959 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
960 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
961
962 }
963
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
967
968 if (gmx_mm_any_lt(rsq20,rcutoff2))
969 {
970
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
973 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
974
975 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
976
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_pd(velec,cutoff_mask);
979 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
980 velecsum = _mm_add_pd(velecsum,velec);
981
982 fscal = felec;
983
984 fscal = _mm_and_pd(fscal,cutoff_mask);
985
986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
987
988 /* Update vectorial force */
989 fix2 = _mm_macc_pd(dx20,fscal,fix2);
990 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
991 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
992
993 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
994 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
995 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
996
997 }
998
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1002
1003 if (gmx_mm_any_lt(rsq21,rcutoff2))
1004 {
1005
1006 /* REACTION-FIELD ELECTROSTATICS */
1007 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
1008 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1009
1010 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1011
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_and_pd(velec,cutoff_mask);
1014 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1015 velecsum = _mm_add_pd(velecsum,velec);
1016
1017 fscal = felec;
1018
1019 fscal = _mm_and_pd(fscal,cutoff_mask);
1020
1021 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1022
1023 /* Update vectorial force */
1024 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1025 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1026 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1027
1028 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1029 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1030 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1031
1032 }
1033
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1037
1038 if (gmx_mm_any_lt(rsq22,rcutoff2))
1039 {
1040
1041 /* REACTION-FIELD ELECTROSTATICS */
1042 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
1043 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1044
1045 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1046
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_and_pd(velec,cutoff_mask);
1049 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1050 velecsum = _mm_add_pd(velecsum,velec);
1051
1052 fscal = felec;
1053
1054 fscal = _mm_and_pd(fscal,cutoff_mask);
1055
1056 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1057
1058 /* Update vectorial force */
1059 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1060 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1061 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1062
1063 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1064 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1065 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1066
1067 }
1068
1069 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1070
1071 /* Inner loop uses 387 flops */
1072 }
1073
1074 /* End of innermost loop */
1075
1076 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1077 f+i_coord_offset,fshift+i_shift_offset);
1078
1079 ggid = gid[iidx];
1080 /* Update potential energies */
1081 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1082 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1083
1084 /* Increment number of inner iterations */
1085 inneriter += j_index_end - j_index_start;
1086
1087 /* Outer loop uses 20 flops */
1088 }
1089
1090 /* Increment number of outer iterations */
1091 outeriter += nri;
1092
1093 /* Update outer/inner flops */
1094
1095 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*387);
1096 }
1097 /*
1098 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1099 * Electrostatics interaction: ReactionField
1100 * VdW interaction: CubicSplineTable
1101 * Geometry: Water3-Water3
1102 * Calculate force/pot: Force
1103 */
1104 void
1105 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1106 (t_nblist * gmx_restrict nlist,
1107 rvec * gmx_restrict xx,
1108 rvec * gmx_restrict ff,
1109 t_forcerec * gmx_restrict fr,
1110 t_mdatoms * gmx_restrict mdatoms,
1111 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1112 t_nrnb * gmx_restrict nrnb)
1113 {
1114 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1115 * just 0 for non-waters.
1116 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1117 * jnr indices corresponding to data put in the four positions in the SIMD register.
1118 */
1119 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1120 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1121 int jnrA,jnrB;
1122 int j_coord_offsetA,j_coord_offsetB;
1123 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1124 real rcutoff_scalar;
1125 real *shiftvec,*fshift,*x,*f;
1126 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1127 int vdwioffset0;
1128 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1129 int vdwioffset1;
1130 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1131 int vdwioffset2;
1132 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1133 int vdwjidx0A,vdwjidx0B;
1134 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1135 int vdwjidx1A,vdwjidx1B;
1136 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1137 int vdwjidx2A,vdwjidx2B;
1138 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1139 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1140 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1141 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1142 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1143 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1144 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1145 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1146 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1147 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1148 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1149 real *charge;
1150 int nvdwtype;
1151 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1152 int *vdwtype;
1153 real *vdwparam;
1154 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1155 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1156 __m128i vfitab;
1157 __m128i ifour = _mm_set1_epi32(4);
1158 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1159 real *vftab;
1160 __m128d dummy_mask,cutoff_mask;
1161 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1162 __m128d one = _mm_set1_pd(1.0);
1163 __m128d two = _mm_set1_pd(2.0);
1164 x = xx[0];
1165 f = ff[0];
1166
1167 nri = nlist->nri;
1168 iinr = nlist->iinr;
1169 jindex = nlist->jindex;
1170 jjnr = nlist->jjnr;
1171 shiftidx = nlist->shift;
1172 gid = nlist->gid;
1173 shiftvec = fr->shift_vec[0];
1174 fshift = fr->fshift[0];
1175 facel = _mm_set1_pd(fr->epsfac);
1176 charge = mdatoms->chargeA;
1177 krf = _mm_set1_pd(fr->ic->k_rf);
1178 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1179 crf = _mm_set1_pd(fr->ic->c_rf);
1180 nvdwtype = fr->ntype;
1181 vdwparam = fr->nbfp;
1182 vdwtype = mdatoms->typeA;
1183
1184 vftab = kernel_data->table_vdw->data;
1185 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1186
1187 /* Setup water-specific parameters */
1188 inr = nlist->iinr[0];
1189 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1190 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1191 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1192 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1193
1194 jq0 = _mm_set1_pd(charge[inr+0]);
1195 jq1 = _mm_set1_pd(charge[inr+1]);
1196 jq2 = _mm_set1_pd(charge[inr+2]);
1197 vdwjidx0A = 2*vdwtype[inr+0];
1198 qq00 = _mm_mul_pd(iq0,jq0);
1199 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1200 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1201 qq01 = _mm_mul_pd(iq0,jq1);
1202 qq02 = _mm_mul_pd(iq0,jq2);
1203 qq10 = _mm_mul_pd(iq1,jq0);
1204 qq11 = _mm_mul_pd(iq1,jq1);
1205 qq12 = _mm_mul_pd(iq1,jq2);
1206 qq20 = _mm_mul_pd(iq2,jq0);
1207 qq21 = _mm_mul_pd(iq2,jq1);
1208 qq22 = _mm_mul_pd(iq2,jq2);
1209
1210 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1211 rcutoff_scalar = fr->rcoulomb;
1212 rcutoff = _mm_set1_pd(rcutoff_scalar);
1213 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1214
1215 /* Avoid stupid compiler warnings */
1216 jnrA = jnrB = 0;
1217 j_coord_offsetA = 0;
1218 j_coord_offsetB = 0;
1219
1220 outeriter = 0;
1221 inneriter = 0;
1222
1223 /* Start outer loop over neighborlists */
1224 for(iidx=0; iidx<nri; iidx++)
1225 {
1226 /* Load shift vector for this list */
1227 i_shift_offset = DIM*shiftidx[iidx];
1228
1229 /* Load limits for loop over neighbors */
1230 j_index_start = jindex[iidx];
1231 j_index_end = jindex[iidx+1];
1232
1233 /* Get outer coordinate index */
1234 inr = iinr[iidx];
1235 i_coord_offset = DIM*inr;
1236
1237 /* Load i particle coords and add shift vector */
1238 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1239 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1240
1241 fix0 = _mm_setzero_pd();
1242 fiy0 = _mm_setzero_pd();
1243 fiz0 = _mm_setzero_pd();
1244 fix1 = _mm_setzero_pd();
1245 fiy1 = _mm_setzero_pd();
1246 fiz1 = _mm_setzero_pd();
1247 fix2 = _mm_setzero_pd();
1248 fiy2 = _mm_setzero_pd();
1249 fiz2 = _mm_setzero_pd();
1250
1251 /* Start inner kernel loop */
1252 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1253 {
1254
1255 /* Get j neighbor index, and coordinate index */
1256 jnrA = jjnr[jidx];
1257 jnrB = jjnr[jidx+1];
1258 j_coord_offsetA = DIM*jnrA;
1259 j_coord_offsetB = DIM*jnrB;
1260
1261 /* load j atom coordinates */
1262 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1263 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1264
1265 /* Calculate displacement vector */
1266 dx00 = _mm_sub_pd(ix0,jx0);
1267 dy00 = _mm_sub_pd(iy0,jy0);
1268 dz00 = _mm_sub_pd(iz0,jz0);
1269 dx01 = _mm_sub_pd(ix0,jx1);
1270 dy01 = _mm_sub_pd(iy0,jy1);
1271 dz01 = _mm_sub_pd(iz0,jz1);
1272 dx02 = _mm_sub_pd(ix0,jx2);
1273 dy02 = _mm_sub_pd(iy0,jy2);
1274 dz02 = _mm_sub_pd(iz0,jz2);
1275 dx10 = _mm_sub_pd(ix1,jx0);
1276 dy10 = _mm_sub_pd(iy1,jy0);
1277 dz10 = _mm_sub_pd(iz1,jz0);
1278 dx11 = _mm_sub_pd(ix1,jx1);
1279 dy11 = _mm_sub_pd(iy1,jy1);
1280 dz11 = _mm_sub_pd(iz1,jz1);
1281 dx12 = _mm_sub_pd(ix1,jx2);
1282 dy12 = _mm_sub_pd(iy1,jy2);
1283 dz12 = _mm_sub_pd(iz1,jz2);
1284 dx20 = _mm_sub_pd(ix2,jx0);
1285 dy20 = _mm_sub_pd(iy2,jy0);
1286 dz20 = _mm_sub_pd(iz2,jz0);
1287 dx21 = _mm_sub_pd(ix2,jx1);
1288 dy21 = _mm_sub_pd(iy2,jy1);
1289 dz21 = _mm_sub_pd(iz2,jz1);
1290 dx22 = _mm_sub_pd(ix2,jx2);
1291 dy22 = _mm_sub_pd(iy2,jy2);
1292 dz22 = _mm_sub_pd(iz2,jz2);
1293
1294 /* Calculate squared distance and things based on it */
1295 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1296 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1297 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1298 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1299 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1300 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1301 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1302 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1303 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1304
1305 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1306 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1307 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1308 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1309 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1310 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1311 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1312 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1313 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1314
1315 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1316 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1317 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1318 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1319 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1320 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1321 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1322 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1323 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1324
1325 fjx0 = _mm_setzero_pd();
1326 fjy0 = _mm_setzero_pd();
1327 fjz0 = _mm_setzero_pd();
1328 fjx1 = _mm_setzero_pd();
1329 fjy1 = _mm_setzero_pd();
1330 fjz1 = _mm_setzero_pd();
1331 fjx2 = _mm_setzero_pd();
1332 fjy2 = _mm_setzero_pd();
1333 fjz2 = _mm_setzero_pd();
1334
1335 /**************************
1336 * CALCULATE INTERACTIONS *
1337 **************************/
1338
1339 if (gmx_mm_any_lt(rsq00,rcutoff2))
1340 {
1341
1342 r00 = _mm_mul_pd(rsq00,rinv00);
1343
1344 /* Calculate table index by multiplying r with table scale and truncate to integer */
1345 rt = _mm_mul_pd(r00,vftabscale);
1346 vfitab = _mm_cvttpd_epi32(rt);
1347 #ifdef __XOP__
1348 vfeps = _mm_frcz_pd(rt);
1349 #else
1350 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1351 #endif
1352 twovfeps = _mm_add_pd(vfeps,vfeps);
1353 vfitab = _mm_slli_epi32(vfitab,3);
1354
1355 /* REACTION-FIELD ELECTROSTATICS */
1356 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1357
1358 /* CUBIC SPLINE TABLE DISPERSION */
1359 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1360 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1361 GMX_MM_TRANSPOSE2_PD(Y,F);
1362 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1363 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1364 GMX_MM_TRANSPOSE2_PD(G,H);
1365 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1366 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1367 fvdw6 = _mm_mul_pd(c6_00,FF);
1368
1369 /* CUBIC SPLINE TABLE REPULSION */
1370 vfitab = _mm_add_epi32(vfitab,ifour);
1371 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1372 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1373 GMX_MM_TRANSPOSE2_PD(Y,F);
1374 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1375 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1376 GMX_MM_TRANSPOSE2_PD(G,H);
1377 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1378 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1379 fvdw12 = _mm_mul_pd(c12_00,FF);
1380 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1381
1382 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1383
1384 fscal = _mm_add_pd(felec,fvdw);
1385
1386 fscal = _mm_and_pd(fscal,cutoff_mask);
1387
1388 /* Update vectorial force */
1389 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1390 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1391 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1392
1393 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1394 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1395 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1396
1397 }
1398
1399 /**************************
1400 * CALCULATE INTERACTIONS *
1401 **************************/
1402
1403 if (gmx_mm_any_lt(rsq01,rcutoff2))
1404 {
1405
1406 /* REACTION-FIELD ELECTROSTATICS */
1407 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1408
1409 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1410
1411 fscal = felec;
1412
1413 fscal = _mm_and_pd(fscal,cutoff_mask);
1414
1415 /* Update vectorial force */
1416 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1417 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1418 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1419
1420 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1421 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1422 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1423
1424 }
1425
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1429
1430 if (gmx_mm_any_lt(rsq02,rcutoff2))
1431 {
1432
1433 /* REACTION-FIELD ELECTROSTATICS */
1434 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1435
1436 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1437
1438 fscal = felec;
1439
1440 fscal = _mm_and_pd(fscal,cutoff_mask);
1441
1442 /* Update vectorial force */
1443 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1444 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1445 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1446
1447 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1448 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1449 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1450
1451 }
1452
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1456
1457 if (gmx_mm_any_lt(rsq10,rcutoff2))
1458 {
1459
1460 /* REACTION-FIELD ELECTROSTATICS */
1461 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1462
1463 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1464
1465 fscal = felec;
1466
1467 fscal = _mm_and_pd(fscal,cutoff_mask);
1468
1469 /* Update vectorial force */
1470 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1471 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1472 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1473
1474 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1475 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1476 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1477
1478 }
1479
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1483
1484 if (gmx_mm_any_lt(rsq11,rcutoff2))
1485 {
1486
1487 /* REACTION-FIELD ELECTROSTATICS */
1488 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1489
1490 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1491
1492 fscal = felec;
1493
1494 fscal = _mm_and_pd(fscal,cutoff_mask);
1495
1496 /* Update vectorial force */
1497 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1498 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1499 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1500
1501 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1502 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1503 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1504
1505 }
1506
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1510
1511 if (gmx_mm_any_lt(rsq12,rcutoff2))
1512 {
1513
1514 /* REACTION-FIELD ELECTROSTATICS */
1515 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1516
1517 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1518
1519 fscal = felec;
1520
1521 fscal = _mm_and_pd(fscal,cutoff_mask);
1522
1523 /* Update vectorial force */
1524 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1525 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1526 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1527
1528 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1529 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1530 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1531
1532 }
1533
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1537
1538 if (gmx_mm_any_lt(rsq20,rcutoff2))
1539 {
1540
1541 /* REACTION-FIELD ELECTROSTATICS */
1542 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1543
1544 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1545
1546 fscal = felec;
1547
1548 fscal = _mm_and_pd(fscal,cutoff_mask);
1549
1550 /* Update vectorial force */
1551 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1552 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1553 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1554
1555 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1556 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1557 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1558
1559 }
1560
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1564
1565 if (gmx_mm_any_lt(rsq21,rcutoff2))
1566 {
1567
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1570
1571 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1572
1573 fscal = felec;
1574
1575 fscal = _mm_and_pd(fscal,cutoff_mask);
1576
1577 /* Update vectorial force */
1578 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1579 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1580 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1581
1582 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1583 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1584 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1585
1586 }
1587
1588 /**************************
1589 * CALCULATE INTERACTIONS *
1590 **************************/
1591
1592 if (gmx_mm_any_lt(rsq22,rcutoff2))
1593 {
1594
1595 /* REACTION-FIELD ELECTROSTATICS */
1596 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1597
1598 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1599
1600 fscal = felec;
1601
1602 fscal = _mm_and_pd(fscal,cutoff_mask);
1603
1604 /* Update vectorial force */
1605 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1606 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1607 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1608
1609 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1610 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1611 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1612
1613 }
1614
1615 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1616
1617 /* Inner loop uses 324 flops */
1618 }
1619
1620 if(jidx<j_index_end)
1621 {
1622
1623 jnrA = jjnr[jidx];
1624 j_coord_offsetA = DIM*jnrA;
1625
1626 /* load j atom coordinates */
1627 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1628 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1629
1630 /* Calculate displacement vector */
1631 dx00 = _mm_sub_pd(ix0,jx0);
1632 dy00 = _mm_sub_pd(iy0,jy0);
1633 dz00 = _mm_sub_pd(iz0,jz0);
1634 dx01 = _mm_sub_pd(ix0,jx1);
1635 dy01 = _mm_sub_pd(iy0,jy1);
1636 dz01 = _mm_sub_pd(iz0,jz1);
1637 dx02 = _mm_sub_pd(ix0,jx2);
1638 dy02 = _mm_sub_pd(iy0,jy2);
1639 dz02 = _mm_sub_pd(iz0,jz2);
1640 dx10 = _mm_sub_pd(ix1,jx0);
1641 dy10 = _mm_sub_pd(iy1,jy0);
1642 dz10 = _mm_sub_pd(iz1,jz0);
1643 dx11 = _mm_sub_pd(ix1,jx1);
1644 dy11 = _mm_sub_pd(iy1,jy1);
1645 dz11 = _mm_sub_pd(iz1,jz1);
1646 dx12 = _mm_sub_pd(ix1,jx2);
1647 dy12 = _mm_sub_pd(iy1,jy2);
1648 dz12 = _mm_sub_pd(iz1,jz2);
1649 dx20 = _mm_sub_pd(ix2,jx0);
1650 dy20 = _mm_sub_pd(iy2,jy0);
1651 dz20 = _mm_sub_pd(iz2,jz0);
1652 dx21 = _mm_sub_pd(ix2,jx1);
1653 dy21 = _mm_sub_pd(iy2,jy1);
1654 dz21 = _mm_sub_pd(iz2,jz1);
1655 dx22 = _mm_sub_pd(ix2,jx2);
1656 dy22 = _mm_sub_pd(iy2,jy2);
1657 dz22 = _mm_sub_pd(iz2,jz2);
1658
1659 /* Calculate squared distance and things based on it */
1660 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1661 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1662 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1663 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1664 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1665 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1666 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1667 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1668 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1669
1670 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1671 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1672 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1673 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1674 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1675 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1676 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1677 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1678 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1679
1680 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1681 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1682 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1683 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1684 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1685 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1686 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1687 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1688 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1689
1690 fjx0 = _mm_setzero_pd();
1691 fjy0 = _mm_setzero_pd();
1692 fjz0 = _mm_setzero_pd();
1693 fjx1 = _mm_setzero_pd();
1694 fjy1 = _mm_setzero_pd();
1695 fjz1 = _mm_setzero_pd();
1696 fjx2 = _mm_setzero_pd();
1697 fjy2 = _mm_setzero_pd();
1698 fjz2 = _mm_setzero_pd();
1699
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1703
1704 if (gmx_mm_any_lt(rsq00,rcutoff2))
1705 {
1706
1707 r00 = _mm_mul_pd(rsq00,rinv00);
1708
1709 /* Calculate table index by multiplying r with table scale and truncate to integer */
1710 rt = _mm_mul_pd(r00,vftabscale);
1711 vfitab = _mm_cvttpd_epi32(rt);
1712 #ifdef __XOP__
1713 vfeps = _mm_frcz_pd(rt);
1714 #else
1715 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1716 #endif
1717 twovfeps = _mm_add_pd(vfeps,vfeps);
1718 vfitab = _mm_slli_epi32(vfitab,3);
1719
1720 /* REACTION-FIELD ELECTROSTATICS */
1721 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1722
1723 /* CUBIC SPLINE TABLE DISPERSION */
1724 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1725 F = _mm_setzero_pd();
1726 GMX_MM_TRANSPOSE2_PD(Y,F);
1727 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1728 H = _mm_setzero_pd();
1729 GMX_MM_TRANSPOSE2_PD(G,H);
1730 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1731 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1732 fvdw6 = _mm_mul_pd(c6_00,FF);
1733
1734 /* CUBIC SPLINE TABLE REPULSION */
1735 vfitab = _mm_add_epi32(vfitab,ifour);
1736 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1737 F = _mm_setzero_pd();
1738 GMX_MM_TRANSPOSE2_PD(Y,F);
1739 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1740 H = _mm_setzero_pd();
1741 GMX_MM_TRANSPOSE2_PD(G,H);
1742 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1743 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1744 fvdw12 = _mm_mul_pd(c12_00,FF);
1745 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1746
1747 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1748
1749 fscal = _mm_add_pd(felec,fvdw);
1750
1751 fscal = _mm_and_pd(fscal,cutoff_mask);
1752
1753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1754
1755 /* Update vectorial force */
1756 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1757 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1758 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1759
1760 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1761 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1762 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1763
1764 }
1765
1766 /**************************
1767 * CALCULATE INTERACTIONS *
1768 **************************/
1769
1770 if (gmx_mm_any_lt(rsq01,rcutoff2))
1771 {
1772
1773 /* REACTION-FIELD ELECTROSTATICS */
1774 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1775
1776 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1777
1778 fscal = felec;
1779
1780 fscal = _mm_and_pd(fscal,cutoff_mask);
1781
1782 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1783
1784 /* Update vectorial force */
1785 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1786 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1787 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1788
1789 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1790 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1791 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1792
1793 }
1794
1795 /**************************
1796 * CALCULATE INTERACTIONS *
1797 **************************/
1798
1799 if (gmx_mm_any_lt(rsq02,rcutoff2))
1800 {
1801
1802 /* REACTION-FIELD ELECTROSTATICS */
1803 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1804
1805 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1806
1807 fscal = felec;
1808
1809 fscal = _mm_and_pd(fscal,cutoff_mask);
1810
1811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1812
1813 /* Update vectorial force */
1814 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1815 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1816 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1817
1818 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1819 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1820 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1821
1822 }
1823
1824 /**************************
1825 * CALCULATE INTERACTIONS *
1826 **************************/
1827
1828 if (gmx_mm_any_lt(rsq10,rcutoff2))
1829 {
1830
1831 /* REACTION-FIELD ELECTROSTATICS */
1832 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1833
1834 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1835
1836 fscal = felec;
1837
1838 fscal = _mm_and_pd(fscal,cutoff_mask);
1839
1840 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1841
1842 /* Update vectorial force */
1843 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1844 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1845 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1846
1847 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1848 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1849 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1850
1851 }
1852
1853 /**************************
1854 * CALCULATE INTERACTIONS *
1855 **************************/
1856
1857 if (gmx_mm_any_lt(rsq11,rcutoff2))
1858 {
1859
1860 /* REACTION-FIELD ELECTROSTATICS */
1861 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1862
1863 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1864
1865 fscal = felec;
1866
1867 fscal = _mm_and_pd(fscal,cutoff_mask);
1868
1869 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1870
1871 /* Update vectorial force */
1872 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1873 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1874 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1875
1876 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1877 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1878 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1879
1880 }
1881
1882 /**************************
1883 * CALCULATE INTERACTIONS *
1884 **************************/
1885
1886 if (gmx_mm_any_lt(rsq12,rcutoff2))
1887 {
1888
1889 /* REACTION-FIELD ELECTROSTATICS */
1890 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1891
1892 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1893
1894 fscal = felec;
1895
1896 fscal = _mm_and_pd(fscal,cutoff_mask);
1897
1898 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1899
1900 /* Update vectorial force */
1901 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1902 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1903 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1904
1905 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1906 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1907 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1908
1909 }
1910
1911 /**************************
1912 * CALCULATE INTERACTIONS *
1913 **************************/
1914
1915 if (gmx_mm_any_lt(rsq20,rcutoff2))
1916 {
1917
1918 /* REACTION-FIELD ELECTROSTATICS */
1919 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1920
1921 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1922
1923 fscal = felec;
1924
1925 fscal = _mm_and_pd(fscal,cutoff_mask);
1926
1927 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1928
1929 /* Update vectorial force */
1930 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1931 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1932 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1933
1934 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1935 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1936 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1937
1938 }
1939
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1943
1944 if (gmx_mm_any_lt(rsq21,rcutoff2))
1945 {
1946
1947 /* REACTION-FIELD ELECTROSTATICS */
1948 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1949
1950 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1951
1952 fscal = felec;
1953
1954 fscal = _mm_and_pd(fscal,cutoff_mask);
1955
1956 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1957
1958 /* Update vectorial force */
1959 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1960 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1961 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1962
1963 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1964 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1965 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1966
1967 }
1968
1969 /**************************
1970 * CALCULATE INTERACTIONS *
1971 **************************/
1972
1973 if (gmx_mm_any_lt(rsq22,rcutoff2))
1974 {
1975
1976 /* REACTION-FIELD ELECTROSTATICS */
1977 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1978
1979 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1980
1981 fscal = felec;
1982
1983 fscal = _mm_and_pd(fscal,cutoff_mask);
1984
1985 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1986
1987 /* Update vectorial force */
1988 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1989 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1990 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1991
1992 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1993 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1994 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1995
1996 }
1997
1998 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1999
2000 /* Inner loop uses 324 flops */
2001 }
2002
2003 /* End of innermost loop */
2004
2005 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2006 f+i_coord_offset,fshift+i_shift_offset);
2007
2008 /* Increment number of inner iterations */
2009 inneriter += j_index_end - j_index_start;
2010
2011 /* Outer loop uses 18 flops */
2012 }
2013
2014 /* Increment number of outer iterations */
2015 outeriter += nri;
2016
2017 /* Update outer/inner flops */
2018
2019 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*324);
2020 }
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