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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_128_fma_single / nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_128_fma_single.c
blob1bca656e67fc9e2e635747c5f00fa13646d55c2e
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_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 real scratch[4*DIM];
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
83 int vdwioffset1;
84 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 int vdwioffset2;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwioffset3;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
90 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
92 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
94 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
98 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
101 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
102 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
103 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
105 real *charge;
106 __m128i ewitab;
107 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
109 real *ewtab;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
114 x = xx[0];
115 f = ff[0];
116
117 nri = nlist->nri;
118 iinr = nlist->iinr;
119 jindex = nlist->jindex;
120 jjnr = nlist->jjnr;
121 shiftidx = nlist->shift;
122 gid = nlist->gid;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127
128 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
129 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
130 beta2 = _mm_mul_ps(beta,beta);
131 beta3 = _mm_mul_ps(beta,beta2);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
135
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
141
142 jq1 = _mm_set1_ps(charge[inr+1]);
143 jq2 = _mm_set1_ps(charge[inr+2]);
144 jq3 = _mm_set1_ps(charge[inr+3]);
145 qq11 = _mm_mul_ps(iq1,jq1);
146 qq12 = _mm_mul_ps(iq1,jq2);
147 qq13 = _mm_mul_ps(iq1,jq3);
148 qq21 = _mm_mul_ps(iq2,jq1);
149 qq22 = _mm_mul_ps(iq2,jq2);
150 qq23 = _mm_mul_ps(iq2,jq3);
151 qq31 = _mm_mul_ps(iq3,jq1);
152 qq32 = _mm_mul_ps(iq3,jq2);
153 qq33 = _mm_mul_ps(iq3,jq3);
154
155 /* Avoid stupid compiler warnings */
156 jnrA = jnrB = jnrC = jnrD = 0;
157 j_coord_offsetA = 0;
158 j_coord_offsetB = 0;
159 j_coord_offsetC = 0;
160 j_coord_offsetD = 0;
161
162 outeriter = 0;
163 inneriter = 0;
164
165 for(iidx=0;iidx<4*DIM;iidx++)
166 {
167 scratch[iidx] = 0.0;
168 }
169
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
172 {
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
175
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
179
180 /* Get outer coordinate index */
181 inr = iinr[iidx];
182 i_coord_offset = DIM*inr;
183
184 /* Load i particle coords and add shift vector */
185 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
186 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187
188 fix1 = _mm_setzero_ps();
189 fiy1 = _mm_setzero_ps();
190 fiz1 = _mm_setzero_ps();
191 fix2 = _mm_setzero_ps();
192 fiy2 = _mm_setzero_ps();
193 fiz2 = _mm_setzero_ps();
194 fix3 = _mm_setzero_ps();
195 fiy3 = _mm_setzero_ps();
196 fiz3 = _mm_setzero_ps();
197
198 /* Reset potential sums */
199 velecsum = _mm_setzero_ps();
200
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
203 {
204
205 /* Get j neighbor index, and coordinate index */
206 jnrA = jjnr[jidx];
207 jnrB = jjnr[jidx+1];
208 jnrC = jjnr[jidx+2];
209 jnrD = jjnr[jidx+3];
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
214
215 /* load j atom coordinates */
216 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
217 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
218 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
219
220 /* Calculate displacement vector */
221 dx11 = _mm_sub_ps(ix1,jx1);
222 dy11 = _mm_sub_ps(iy1,jy1);
223 dz11 = _mm_sub_ps(iz1,jz1);
224 dx12 = _mm_sub_ps(ix1,jx2);
225 dy12 = _mm_sub_ps(iy1,jy2);
226 dz12 = _mm_sub_ps(iz1,jz2);
227 dx13 = _mm_sub_ps(ix1,jx3);
228 dy13 = _mm_sub_ps(iy1,jy3);
229 dz13 = _mm_sub_ps(iz1,jz3);
230 dx21 = _mm_sub_ps(ix2,jx1);
231 dy21 = _mm_sub_ps(iy2,jy1);
232 dz21 = _mm_sub_ps(iz2,jz1);
233 dx22 = _mm_sub_ps(ix2,jx2);
234 dy22 = _mm_sub_ps(iy2,jy2);
235 dz22 = _mm_sub_ps(iz2,jz2);
236 dx23 = _mm_sub_ps(ix2,jx3);
237 dy23 = _mm_sub_ps(iy2,jy3);
238 dz23 = _mm_sub_ps(iz2,jz3);
239 dx31 = _mm_sub_ps(ix3,jx1);
240 dy31 = _mm_sub_ps(iy3,jy1);
241 dz31 = _mm_sub_ps(iz3,jz1);
242 dx32 = _mm_sub_ps(ix3,jx2);
243 dy32 = _mm_sub_ps(iy3,jy2);
244 dz32 = _mm_sub_ps(iz3,jz2);
245 dx33 = _mm_sub_ps(ix3,jx3);
246 dy33 = _mm_sub_ps(iy3,jy3);
247 dz33 = _mm_sub_ps(iz3,jz3);
248
249 /* Calculate squared distance and things based on it */
250 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
252 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
253 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
255 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
256 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
257 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
258 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
259
260 rinv11 = gmx_mm_invsqrt_ps(rsq11);
261 rinv12 = gmx_mm_invsqrt_ps(rsq12);
262 rinv13 = gmx_mm_invsqrt_ps(rsq13);
263 rinv21 = gmx_mm_invsqrt_ps(rsq21);
264 rinv22 = gmx_mm_invsqrt_ps(rsq22);
265 rinv23 = gmx_mm_invsqrt_ps(rsq23);
266 rinv31 = gmx_mm_invsqrt_ps(rsq31);
267 rinv32 = gmx_mm_invsqrt_ps(rsq32);
268 rinv33 = gmx_mm_invsqrt_ps(rsq33);
269
270 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
271 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
272 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
273 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
274 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
275 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
276 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
277 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
278 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
279
280 fjx1 = _mm_setzero_ps();
281 fjy1 = _mm_setzero_ps();
282 fjz1 = _mm_setzero_ps();
283 fjx2 = _mm_setzero_ps();
284 fjy2 = _mm_setzero_ps();
285 fjz2 = _mm_setzero_ps();
286 fjx3 = _mm_setzero_ps();
287 fjy3 = _mm_setzero_ps();
288 fjz3 = _mm_setzero_ps();
289
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
293
294 r11 = _mm_mul_ps(rsq11,rinv11);
295
296 /* EWALD ELECTROSTATICS */
297
298 /* Analytical PME correction */
299 zeta2 = _mm_mul_ps(beta2,rsq11);
300 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
301 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
302 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
303 felec = _mm_mul_ps(qq11,felec);
304 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
305 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
306 velec = _mm_mul_ps(qq11,velec);
307
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm_add_ps(velecsum,velec);
310
311 fscal = felec;
312
313 /* Update vectorial force */
314 fix1 = _mm_macc_ps(dx11,fscal,fix1);
315 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
316 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
317
318 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
319 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
320 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
321
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
325
326 r12 = _mm_mul_ps(rsq12,rinv12);
327
328 /* EWALD ELECTROSTATICS */
329
330 /* Analytical PME correction */
331 zeta2 = _mm_mul_ps(beta2,rsq12);
332 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
333 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
334 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
335 felec = _mm_mul_ps(qq12,felec);
336 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
337 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
338 velec = _mm_mul_ps(qq12,velec);
339
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_ps(velecsum,velec);
342
343 fscal = felec;
344
345 /* Update vectorial force */
346 fix1 = _mm_macc_ps(dx12,fscal,fix1);
347 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
348 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
349
350 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
351 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
352 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
353
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
357
358 r13 = _mm_mul_ps(rsq13,rinv13);
359
360 /* EWALD ELECTROSTATICS */
361
362 /* Analytical PME correction */
363 zeta2 = _mm_mul_ps(beta2,rsq13);
364 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
365 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
366 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
367 felec = _mm_mul_ps(qq13,felec);
368 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
369 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
370 velec = _mm_mul_ps(qq13,velec);
371
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_ps(velecsum,velec);
374
375 fscal = felec;
376
377 /* Update vectorial force */
378 fix1 = _mm_macc_ps(dx13,fscal,fix1);
379 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
380 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
381
382 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
383 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
384 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
385
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
389
390 r21 = _mm_mul_ps(rsq21,rinv21);
391
392 /* EWALD ELECTROSTATICS */
393
394 /* Analytical PME correction */
395 zeta2 = _mm_mul_ps(beta2,rsq21);
396 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
397 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
398 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
399 felec = _mm_mul_ps(qq21,felec);
400 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
401 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
402 velec = _mm_mul_ps(qq21,velec);
403
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm_add_ps(velecsum,velec);
406
407 fscal = felec;
408
409 /* Update vectorial force */
410 fix2 = _mm_macc_ps(dx21,fscal,fix2);
411 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
412 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
413
414 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
415 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
416 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
417
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
421
422 r22 = _mm_mul_ps(rsq22,rinv22);
423
424 /* EWALD ELECTROSTATICS */
425
426 /* Analytical PME correction */
427 zeta2 = _mm_mul_ps(beta2,rsq22);
428 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
429 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
430 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
431 felec = _mm_mul_ps(qq22,felec);
432 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
433 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
434 velec = _mm_mul_ps(qq22,velec);
435
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm_add_ps(velecsum,velec);
438
439 fscal = felec;
440
441 /* Update vectorial force */
442 fix2 = _mm_macc_ps(dx22,fscal,fix2);
443 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
444 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
445
446 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
447 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
448 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
449
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
453
454 r23 = _mm_mul_ps(rsq23,rinv23);
455
456 /* EWALD ELECTROSTATICS */
457
458 /* Analytical PME correction */
459 zeta2 = _mm_mul_ps(beta2,rsq23);
460 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
461 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
462 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
463 felec = _mm_mul_ps(qq23,felec);
464 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
465 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
466 velec = _mm_mul_ps(qq23,velec);
467
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velecsum = _mm_add_ps(velecsum,velec);
470
471 fscal = felec;
472
473 /* Update vectorial force */
474 fix2 = _mm_macc_ps(dx23,fscal,fix2);
475 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
476 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
477
478 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
479 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
480 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
481
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
485
486 r31 = _mm_mul_ps(rsq31,rinv31);
487
488 /* EWALD ELECTROSTATICS */
489
490 /* Analytical PME correction */
491 zeta2 = _mm_mul_ps(beta2,rsq31);
492 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
493 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
494 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
495 felec = _mm_mul_ps(qq31,felec);
496 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
497 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
498 velec = _mm_mul_ps(qq31,velec);
499
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm_add_ps(velecsum,velec);
502
503 fscal = felec;
504
505 /* Update vectorial force */
506 fix3 = _mm_macc_ps(dx31,fscal,fix3);
507 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
508 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
509
510 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
511 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
512 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
513
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
517
518 r32 = _mm_mul_ps(rsq32,rinv32);
519
520 /* EWALD ELECTROSTATICS */
521
522 /* Analytical PME correction */
523 zeta2 = _mm_mul_ps(beta2,rsq32);
524 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
525 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
526 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
527 felec = _mm_mul_ps(qq32,felec);
528 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
529 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
530 velec = _mm_mul_ps(qq32,velec);
531
532 /* Update potential sum for this i atom from the interaction with this j atom. */
533 velecsum = _mm_add_ps(velecsum,velec);
534
535 fscal = felec;
536
537 /* Update vectorial force */
538 fix3 = _mm_macc_ps(dx32,fscal,fix3);
539 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
540 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
541
542 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
543 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
544 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
545
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
549
550 r33 = _mm_mul_ps(rsq33,rinv33);
551
552 /* EWALD ELECTROSTATICS */
553
554 /* Analytical PME correction */
555 zeta2 = _mm_mul_ps(beta2,rsq33);
556 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
557 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
558 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
559 felec = _mm_mul_ps(qq33,felec);
560 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
561 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
562 velec = _mm_mul_ps(qq33,velec);
563
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velecsum = _mm_add_ps(velecsum,velec);
566
567 fscal = felec;
568
569 /* Update vectorial force */
570 fix3 = _mm_macc_ps(dx33,fscal,fix3);
571 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
572 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
573
574 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
575 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
576 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
577
578 fjptrA = f+j_coord_offsetA;
579 fjptrB = f+j_coord_offsetB;
580 fjptrC = f+j_coord_offsetC;
581 fjptrD = f+j_coord_offsetD;
582
583 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
584 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
585
586 /* Inner loop uses 261 flops */
587 }
588
589 if(jidx<j_index_end)
590 {
591
592 /* Get j neighbor index, and coordinate index */
593 jnrlistA = jjnr[jidx];
594 jnrlistB = jjnr[jidx+1];
595 jnrlistC = jjnr[jidx+2];
596 jnrlistD = jjnr[jidx+3];
597 /* Sign of each element will be negative for non-real atoms.
598 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
599 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
600 */
601 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
602 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
603 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
604 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
605 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
606 j_coord_offsetA = DIM*jnrA;
607 j_coord_offsetB = DIM*jnrB;
608 j_coord_offsetC = DIM*jnrC;
609 j_coord_offsetD = DIM*jnrD;
610
611 /* load j atom coordinates */
612 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
613 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
614 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
615
616 /* Calculate displacement vector */
617 dx11 = _mm_sub_ps(ix1,jx1);
618 dy11 = _mm_sub_ps(iy1,jy1);
619 dz11 = _mm_sub_ps(iz1,jz1);
620 dx12 = _mm_sub_ps(ix1,jx2);
621 dy12 = _mm_sub_ps(iy1,jy2);
622 dz12 = _mm_sub_ps(iz1,jz2);
623 dx13 = _mm_sub_ps(ix1,jx3);
624 dy13 = _mm_sub_ps(iy1,jy3);
625 dz13 = _mm_sub_ps(iz1,jz3);
626 dx21 = _mm_sub_ps(ix2,jx1);
627 dy21 = _mm_sub_ps(iy2,jy1);
628 dz21 = _mm_sub_ps(iz2,jz1);
629 dx22 = _mm_sub_ps(ix2,jx2);
630 dy22 = _mm_sub_ps(iy2,jy2);
631 dz22 = _mm_sub_ps(iz2,jz2);
632 dx23 = _mm_sub_ps(ix2,jx3);
633 dy23 = _mm_sub_ps(iy2,jy3);
634 dz23 = _mm_sub_ps(iz2,jz3);
635 dx31 = _mm_sub_ps(ix3,jx1);
636 dy31 = _mm_sub_ps(iy3,jy1);
637 dz31 = _mm_sub_ps(iz3,jz1);
638 dx32 = _mm_sub_ps(ix3,jx2);
639 dy32 = _mm_sub_ps(iy3,jy2);
640 dz32 = _mm_sub_ps(iz3,jz2);
641 dx33 = _mm_sub_ps(ix3,jx3);
642 dy33 = _mm_sub_ps(iy3,jy3);
643 dz33 = _mm_sub_ps(iz3,jz3);
644
645 /* Calculate squared distance and things based on it */
646 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
647 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
648 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
649 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
650 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
651 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
652 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
653 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
654 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
655
656 rinv11 = gmx_mm_invsqrt_ps(rsq11);
657 rinv12 = gmx_mm_invsqrt_ps(rsq12);
658 rinv13 = gmx_mm_invsqrt_ps(rsq13);
659 rinv21 = gmx_mm_invsqrt_ps(rsq21);
660 rinv22 = gmx_mm_invsqrt_ps(rsq22);
661 rinv23 = gmx_mm_invsqrt_ps(rsq23);
662 rinv31 = gmx_mm_invsqrt_ps(rsq31);
663 rinv32 = gmx_mm_invsqrt_ps(rsq32);
664 rinv33 = gmx_mm_invsqrt_ps(rsq33);
665
666 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
667 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
668 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
669 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
670 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
671 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
672 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
673 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
674 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
675
676 fjx1 = _mm_setzero_ps();
677 fjy1 = _mm_setzero_ps();
678 fjz1 = _mm_setzero_ps();
679 fjx2 = _mm_setzero_ps();
680 fjy2 = _mm_setzero_ps();
681 fjz2 = _mm_setzero_ps();
682 fjx3 = _mm_setzero_ps();
683 fjy3 = _mm_setzero_ps();
684 fjz3 = _mm_setzero_ps();
685
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
689
690 r11 = _mm_mul_ps(rsq11,rinv11);
691 r11 = _mm_andnot_ps(dummy_mask,r11);
692
693 /* EWALD ELECTROSTATICS */
694
695 /* Analytical PME correction */
696 zeta2 = _mm_mul_ps(beta2,rsq11);
697 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
698 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
699 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
700 felec = _mm_mul_ps(qq11,felec);
701 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
702 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
703 velec = _mm_mul_ps(qq11,velec);
704
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _mm_andnot_ps(dummy_mask,velec);
707 velecsum = _mm_add_ps(velecsum,velec);
708
709 fscal = felec;
710
711 fscal = _mm_andnot_ps(dummy_mask,fscal);
712
713 /* Update vectorial force */
714 fix1 = _mm_macc_ps(dx11,fscal,fix1);
715 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
716 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
717
718 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
719 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
720 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
721
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
725
726 r12 = _mm_mul_ps(rsq12,rinv12);
727 r12 = _mm_andnot_ps(dummy_mask,r12);
728
729 /* EWALD ELECTROSTATICS */
730
731 /* Analytical PME correction */
732 zeta2 = _mm_mul_ps(beta2,rsq12);
733 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
734 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
735 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
736 felec = _mm_mul_ps(qq12,felec);
737 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
738 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
739 velec = _mm_mul_ps(qq12,velec);
740
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm_andnot_ps(dummy_mask,velec);
743 velecsum = _mm_add_ps(velecsum,velec);
744
745 fscal = felec;
746
747 fscal = _mm_andnot_ps(dummy_mask,fscal);
748
749 /* Update vectorial force */
750 fix1 = _mm_macc_ps(dx12,fscal,fix1);
751 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
752 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
753
754 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
755 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
756 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
757
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
761
762 r13 = _mm_mul_ps(rsq13,rinv13);
763 r13 = _mm_andnot_ps(dummy_mask,r13);
764
765 /* EWALD ELECTROSTATICS */
766
767 /* Analytical PME correction */
768 zeta2 = _mm_mul_ps(beta2,rsq13);
769 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
770 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
771 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
772 felec = _mm_mul_ps(qq13,felec);
773 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
774 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
775 velec = _mm_mul_ps(qq13,velec);
776
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm_andnot_ps(dummy_mask,velec);
779 velecsum = _mm_add_ps(velecsum,velec);
780
781 fscal = felec;
782
783 fscal = _mm_andnot_ps(dummy_mask,fscal);
784
785 /* Update vectorial force */
786 fix1 = _mm_macc_ps(dx13,fscal,fix1);
787 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
788 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
789
790 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
791 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
792 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
793
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
797
798 r21 = _mm_mul_ps(rsq21,rinv21);
799 r21 = _mm_andnot_ps(dummy_mask,r21);
800
801 /* EWALD ELECTROSTATICS */
802
803 /* Analytical PME correction */
804 zeta2 = _mm_mul_ps(beta2,rsq21);
805 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
806 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
807 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
808 felec = _mm_mul_ps(qq21,felec);
809 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
810 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
811 velec = _mm_mul_ps(qq21,velec);
812
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _mm_andnot_ps(dummy_mask,velec);
815 velecsum = _mm_add_ps(velecsum,velec);
816
817 fscal = felec;
818
819 fscal = _mm_andnot_ps(dummy_mask,fscal);
820
821 /* Update vectorial force */
822 fix2 = _mm_macc_ps(dx21,fscal,fix2);
823 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
824 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
825
826 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
827 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
828 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
829
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
833
834 r22 = _mm_mul_ps(rsq22,rinv22);
835 r22 = _mm_andnot_ps(dummy_mask,r22);
836
837 /* EWALD ELECTROSTATICS */
838
839 /* Analytical PME correction */
840 zeta2 = _mm_mul_ps(beta2,rsq22);
841 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
842 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
843 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
844 felec = _mm_mul_ps(qq22,felec);
845 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
846 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
847 velec = _mm_mul_ps(qq22,velec);
848
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_andnot_ps(dummy_mask,velec);
851 velecsum = _mm_add_ps(velecsum,velec);
852
853 fscal = felec;
854
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
856
857 /* Update vectorial force */
858 fix2 = _mm_macc_ps(dx22,fscal,fix2);
859 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
860 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
861
862 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
863 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
864 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
865
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
869
870 r23 = _mm_mul_ps(rsq23,rinv23);
871 r23 = _mm_andnot_ps(dummy_mask,r23);
872
873 /* EWALD ELECTROSTATICS */
874
875 /* Analytical PME correction */
876 zeta2 = _mm_mul_ps(beta2,rsq23);
877 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
878 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
879 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
880 felec = _mm_mul_ps(qq23,felec);
881 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
882 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
883 velec = _mm_mul_ps(qq23,velec);
884
885 /* Update potential sum for this i atom from the interaction with this j atom. */
886 velec = _mm_andnot_ps(dummy_mask,velec);
887 velecsum = _mm_add_ps(velecsum,velec);
888
889 fscal = felec;
890
891 fscal = _mm_andnot_ps(dummy_mask,fscal);
892
893 /* Update vectorial force */
894 fix2 = _mm_macc_ps(dx23,fscal,fix2);
895 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
896 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
897
898 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
899 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
900 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
901
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
905
906 r31 = _mm_mul_ps(rsq31,rinv31);
907 r31 = _mm_andnot_ps(dummy_mask,r31);
908
909 /* EWALD ELECTROSTATICS */
910
911 /* Analytical PME correction */
912 zeta2 = _mm_mul_ps(beta2,rsq31);
913 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
914 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
915 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
916 felec = _mm_mul_ps(qq31,felec);
917 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
918 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
919 velec = _mm_mul_ps(qq31,velec);
920
921 /* Update potential sum for this i atom from the interaction with this j atom. */
922 velec = _mm_andnot_ps(dummy_mask,velec);
923 velecsum = _mm_add_ps(velecsum,velec);
924
925 fscal = felec;
926
927 fscal = _mm_andnot_ps(dummy_mask,fscal);
928
929 /* Update vectorial force */
930 fix3 = _mm_macc_ps(dx31,fscal,fix3);
931 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
932 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
933
934 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
935 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
936 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
937
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
941
942 r32 = _mm_mul_ps(rsq32,rinv32);
943 r32 = _mm_andnot_ps(dummy_mask,r32);
944
945 /* EWALD ELECTROSTATICS */
946
947 /* Analytical PME correction */
948 zeta2 = _mm_mul_ps(beta2,rsq32);
949 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
950 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
951 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
952 felec = _mm_mul_ps(qq32,felec);
953 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
954 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
955 velec = _mm_mul_ps(qq32,velec);
956
957 /* Update potential sum for this i atom from the interaction with this j atom. */
958 velec = _mm_andnot_ps(dummy_mask,velec);
959 velecsum = _mm_add_ps(velecsum,velec);
960
961 fscal = felec;
962
963 fscal = _mm_andnot_ps(dummy_mask,fscal);
964
965 /* Update vectorial force */
966 fix3 = _mm_macc_ps(dx32,fscal,fix3);
967 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
968 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
969
970 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
971 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
972 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
973
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
977
978 r33 = _mm_mul_ps(rsq33,rinv33);
979 r33 = _mm_andnot_ps(dummy_mask,r33);
980
981 /* EWALD ELECTROSTATICS */
982
983 /* Analytical PME correction */
984 zeta2 = _mm_mul_ps(beta2,rsq33);
985 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
986 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
987 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
988 felec = _mm_mul_ps(qq33,felec);
989 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
990 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
991 velec = _mm_mul_ps(qq33,velec);
992
993 /* Update potential sum for this i atom from the interaction with this j atom. */
994 velec = _mm_andnot_ps(dummy_mask,velec);
995 velecsum = _mm_add_ps(velecsum,velec);
996
997 fscal = felec;
998
999 fscal = _mm_andnot_ps(dummy_mask,fscal);
1000
1001 /* Update vectorial force */
1002 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1003 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1004 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1005
1006 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1007 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1008 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1009
1010 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1011 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1012 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1013 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1014
1015 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1016 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1017
1018 /* Inner loop uses 270 flops */
1019 }
1020
1021 /* End of innermost loop */
1022
1023 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1024 f+i_coord_offset+DIM,fshift+i_shift_offset);
1025
1026 ggid = gid[iidx];
1027 /* Update potential energies */
1028 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1029
1030 /* Increment number of inner iterations */
1031 inneriter += j_index_end - j_index_start;
1032
1033 /* Outer loop uses 19 flops */
1034 }
1035
1036 /* Increment number of outer iterations */
1037 outeriter += nri;
1038
1039 /* Update outer/inner flops */
1040
1041 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*270);
1042 }
1043 /*
1044 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1045 * Electrostatics interaction: Ewald
1046 * VdW interaction: None
1047 * Geometry: Water4-Water4
1048 * Calculate force/pot: Force
1049 */
1050 void
1051 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1052 (t_nblist * gmx_restrict nlist,
1053 rvec * gmx_restrict xx,
1054 rvec * gmx_restrict ff,
1055 t_forcerec * gmx_restrict fr,
1056 t_mdatoms * gmx_restrict mdatoms,
1057 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1058 t_nrnb * gmx_restrict nrnb)
1059 {
1060 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1061 * just 0 for non-waters.
1062 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1063 * jnr indices corresponding to data put in the four positions in the SIMD register.
1064 */
1065 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1066 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1067 int jnrA,jnrB,jnrC,jnrD;
1068 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1069 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1070 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1071 real rcutoff_scalar;
1072 real *shiftvec,*fshift,*x,*f;
1073 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1074 real scratch[4*DIM];
1075 __m128 fscal,rcutoff,rcutoff2,jidxall;
1076 int vdwioffset1;
1077 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1078 int vdwioffset2;
1079 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1080 int vdwioffset3;
1081 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1082 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1083 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1084 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1085 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1086 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1087 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1088 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1089 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1090 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1091 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1092 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1093 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1094 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1095 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1096 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1097 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1098 real *charge;
1099 __m128i ewitab;
1100 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1101 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1102 real *ewtab;
1103 __m128 dummy_mask,cutoff_mask;
1104 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1105 __m128 one = _mm_set1_ps(1.0);
1106 __m128 two = _mm_set1_ps(2.0);
1107 x = xx[0];
1108 f = ff[0];
1109
1110 nri = nlist->nri;
1111 iinr = nlist->iinr;
1112 jindex = nlist->jindex;
1113 jjnr = nlist->jjnr;
1114 shiftidx = nlist->shift;
1115 gid = nlist->gid;
1116 shiftvec = fr->shift_vec[0];
1117 fshift = fr->fshift[0];
1118 facel = _mm_set1_ps(fr->epsfac);
1119 charge = mdatoms->chargeA;
1120
1121 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1122 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1123 beta2 = _mm_mul_ps(beta,beta);
1124 beta3 = _mm_mul_ps(beta,beta2);
1125 ewtab = fr->ic->tabq_coul_F;
1126 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1127 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1128
1129 /* Setup water-specific parameters */
1130 inr = nlist->iinr[0];
1131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1133 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1134
1135 jq1 = _mm_set1_ps(charge[inr+1]);
1136 jq2 = _mm_set1_ps(charge[inr+2]);
1137 jq3 = _mm_set1_ps(charge[inr+3]);
1138 qq11 = _mm_mul_ps(iq1,jq1);
1139 qq12 = _mm_mul_ps(iq1,jq2);
1140 qq13 = _mm_mul_ps(iq1,jq3);
1141 qq21 = _mm_mul_ps(iq2,jq1);
1142 qq22 = _mm_mul_ps(iq2,jq2);
1143 qq23 = _mm_mul_ps(iq2,jq3);
1144 qq31 = _mm_mul_ps(iq3,jq1);
1145 qq32 = _mm_mul_ps(iq3,jq2);
1146 qq33 = _mm_mul_ps(iq3,jq3);
1147
1148 /* Avoid stupid compiler warnings */
1149 jnrA = jnrB = jnrC = jnrD = 0;
1150 j_coord_offsetA = 0;
1151 j_coord_offsetB = 0;
1152 j_coord_offsetC = 0;
1153 j_coord_offsetD = 0;
1154
1155 outeriter = 0;
1156 inneriter = 0;
1157
1158 for(iidx=0;iidx<4*DIM;iidx++)
1159 {
1160 scratch[iidx] = 0.0;
1161 }
1162
1163 /* Start outer loop over neighborlists */
1164 for(iidx=0; iidx<nri; iidx++)
1165 {
1166 /* Load shift vector for this list */
1167 i_shift_offset = DIM*shiftidx[iidx];
1168
1169 /* Load limits for loop over neighbors */
1170 j_index_start = jindex[iidx];
1171 j_index_end = jindex[iidx+1];
1172
1173 /* Get outer coordinate index */
1174 inr = iinr[iidx];
1175 i_coord_offset = DIM*inr;
1176
1177 /* Load i particle coords and add shift vector */
1178 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1179 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1180
1181 fix1 = _mm_setzero_ps();
1182 fiy1 = _mm_setzero_ps();
1183 fiz1 = _mm_setzero_ps();
1184 fix2 = _mm_setzero_ps();
1185 fiy2 = _mm_setzero_ps();
1186 fiz2 = _mm_setzero_ps();
1187 fix3 = _mm_setzero_ps();
1188 fiy3 = _mm_setzero_ps();
1189 fiz3 = _mm_setzero_ps();
1190
1191 /* Start inner kernel loop */
1192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1193 {
1194
1195 /* Get j neighbor index, and coordinate index */
1196 jnrA = jjnr[jidx];
1197 jnrB = jjnr[jidx+1];
1198 jnrC = jjnr[jidx+2];
1199 jnrD = jjnr[jidx+3];
1200 j_coord_offsetA = DIM*jnrA;
1201 j_coord_offsetB = DIM*jnrB;
1202 j_coord_offsetC = DIM*jnrC;
1203 j_coord_offsetD = DIM*jnrD;
1204
1205 /* load j atom coordinates */
1206 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1207 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1208 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1209
1210 /* Calculate displacement vector */
1211 dx11 = _mm_sub_ps(ix1,jx1);
1212 dy11 = _mm_sub_ps(iy1,jy1);
1213 dz11 = _mm_sub_ps(iz1,jz1);
1214 dx12 = _mm_sub_ps(ix1,jx2);
1215 dy12 = _mm_sub_ps(iy1,jy2);
1216 dz12 = _mm_sub_ps(iz1,jz2);
1217 dx13 = _mm_sub_ps(ix1,jx3);
1218 dy13 = _mm_sub_ps(iy1,jy3);
1219 dz13 = _mm_sub_ps(iz1,jz3);
1220 dx21 = _mm_sub_ps(ix2,jx1);
1221 dy21 = _mm_sub_ps(iy2,jy1);
1222 dz21 = _mm_sub_ps(iz2,jz1);
1223 dx22 = _mm_sub_ps(ix2,jx2);
1224 dy22 = _mm_sub_ps(iy2,jy2);
1225 dz22 = _mm_sub_ps(iz2,jz2);
1226 dx23 = _mm_sub_ps(ix2,jx3);
1227 dy23 = _mm_sub_ps(iy2,jy3);
1228 dz23 = _mm_sub_ps(iz2,jz3);
1229 dx31 = _mm_sub_ps(ix3,jx1);
1230 dy31 = _mm_sub_ps(iy3,jy1);
1231 dz31 = _mm_sub_ps(iz3,jz1);
1232 dx32 = _mm_sub_ps(ix3,jx2);
1233 dy32 = _mm_sub_ps(iy3,jy2);
1234 dz32 = _mm_sub_ps(iz3,jz2);
1235 dx33 = _mm_sub_ps(ix3,jx3);
1236 dy33 = _mm_sub_ps(iy3,jy3);
1237 dz33 = _mm_sub_ps(iz3,jz3);
1238
1239 /* Calculate squared distance and things based on it */
1240 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1241 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1242 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1243 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1244 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1245 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1246 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1247 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1248 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1249
1250 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1251 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1252 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1253 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1254 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1255 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1256 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1257 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1258 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1259
1260 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1261 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1262 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1263 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1264 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1265 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1266 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1267 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1268 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1269
1270 fjx1 = _mm_setzero_ps();
1271 fjy1 = _mm_setzero_ps();
1272 fjz1 = _mm_setzero_ps();
1273 fjx2 = _mm_setzero_ps();
1274 fjy2 = _mm_setzero_ps();
1275 fjz2 = _mm_setzero_ps();
1276 fjx3 = _mm_setzero_ps();
1277 fjy3 = _mm_setzero_ps();
1278 fjz3 = _mm_setzero_ps();
1279
1280 /**************************
1281 * CALCULATE INTERACTIONS *
1282 **************************/
1283
1284 r11 = _mm_mul_ps(rsq11,rinv11);
1285
1286 /* EWALD ELECTROSTATICS */
1287
1288 /* Analytical PME correction */
1289 zeta2 = _mm_mul_ps(beta2,rsq11);
1290 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1291 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1292 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1293 felec = _mm_mul_ps(qq11,felec);
1294
1295 fscal = felec;
1296
1297 /* Update vectorial force */
1298 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1299 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1300 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1301
1302 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1303 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1304 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1305
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1309
1310 r12 = _mm_mul_ps(rsq12,rinv12);
1311
1312 /* EWALD ELECTROSTATICS */
1313
1314 /* Analytical PME correction */
1315 zeta2 = _mm_mul_ps(beta2,rsq12);
1316 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1317 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1318 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1319 felec = _mm_mul_ps(qq12,felec);
1320
1321 fscal = felec;
1322
1323 /* Update vectorial force */
1324 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1325 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1326 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1327
1328 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1329 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1330 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1331
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1335
1336 r13 = _mm_mul_ps(rsq13,rinv13);
1337
1338 /* EWALD ELECTROSTATICS */
1339
1340 /* Analytical PME correction */
1341 zeta2 = _mm_mul_ps(beta2,rsq13);
1342 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1343 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1344 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1345 felec = _mm_mul_ps(qq13,felec);
1346
1347 fscal = felec;
1348
1349 /* Update vectorial force */
1350 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1351 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1352 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1353
1354 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1355 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1356 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1357
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1361
1362 r21 = _mm_mul_ps(rsq21,rinv21);
1363
1364 /* EWALD ELECTROSTATICS */
1365
1366 /* Analytical PME correction */
1367 zeta2 = _mm_mul_ps(beta2,rsq21);
1368 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1369 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1370 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1371 felec = _mm_mul_ps(qq21,felec);
1372
1373 fscal = felec;
1374
1375 /* Update vectorial force */
1376 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1377 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1378 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1379
1380 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1381 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1382 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1383
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1387
1388 r22 = _mm_mul_ps(rsq22,rinv22);
1389
1390 /* EWALD ELECTROSTATICS */
1391
1392 /* Analytical PME correction */
1393 zeta2 = _mm_mul_ps(beta2,rsq22);
1394 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1395 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1396 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1397 felec = _mm_mul_ps(qq22,felec);
1398
1399 fscal = felec;
1400
1401 /* Update vectorial force */
1402 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1403 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1404 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1405
1406 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1407 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1408 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1409
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1413
1414 r23 = _mm_mul_ps(rsq23,rinv23);
1415
1416 /* EWALD ELECTROSTATICS */
1417
1418 /* Analytical PME correction */
1419 zeta2 = _mm_mul_ps(beta2,rsq23);
1420 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1421 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1422 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1423 felec = _mm_mul_ps(qq23,felec);
1424
1425 fscal = felec;
1426
1427 /* Update vectorial force */
1428 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1429 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1430 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1431
1432 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1433 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1434 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1435
1436 /**************************
1437 * CALCULATE INTERACTIONS *
1438 **************************/
1439
1440 r31 = _mm_mul_ps(rsq31,rinv31);
1441
1442 /* EWALD ELECTROSTATICS */
1443
1444 /* Analytical PME correction */
1445 zeta2 = _mm_mul_ps(beta2,rsq31);
1446 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1447 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1448 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1449 felec = _mm_mul_ps(qq31,felec);
1450
1451 fscal = felec;
1452
1453 /* Update vectorial force */
1454 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1455 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1456 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1457
1458 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1459 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1460 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1461
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1465
1466 r32 = _mm_mul_ps(rsq32,rinv32);
1467
1468 /* EWALD ELECTROSTATICS */
1469
1470 /* Analytical PME correction */
1471 zeta2 = _mm_mul_ps(beta2,rsq32);
1472 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1473 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1474 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1475 felec = _mm_mul_ps(qq32,felec);
1476
1477 fscal = felec;
1478
1479 /* Update vectorial force */
1480 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1481 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1482 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1483
1484 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1485 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1486 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1487
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1491
1492 r33 = _mm_mul_ps(rsq33,rinv33);
1493
1494 /* EWALD ELECTROSTATICS */
1495
1496 /* Analytical PME correction */
1497 zeta2 = _mm_mul_ps(beta2,rsq33);
1498 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1499 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1500 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1501 felec = _mm_mul_ps(qq33,felec);
1502
1503 fscal = felec;
1504
1505 /* Update vectorial force */
1506 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1507 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1508 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1509
1510 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1511 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1512 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1513
1514 fjptrA = f+j_coord_offsetA;
1515 fjptrB = f+j_coord_offsetB;
1516 fjptrC = f+j_coord_offsetC;
1517 fjptrD = f+j_coord_offsetD;
1518
1519 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1520 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1521
1522 /* Inner loop uses 252 flops */
1523 }
1524
1525 if(jidx<j_index_end)
1526 {
1527
1528 /* Get j neighbor index, and coordinate index */
1529 jnrlistA = jjnr[jidx];
1530 jnrlistB = jjnr[jidx+1];
1531 jnrlistC = jjnr[jidx+2];
1532 jnrlistD = jjnr[jidx+3];
1533 /* Sign of each element will be negative for non-real atoms.
1534 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1535 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1536 */
1537 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1538 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1539 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1540 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1541 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1542 j_coord_offsetA = DIM*jnrA;
1543 j_coord_offsetB = DIM*jnrB;
1544 j_coord_offsetC = DIM*jnrC;
1545 j_coord_offsetD = DIM*jnrD;
1546
1547 /* load j atom coordinates */
1548 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1549 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1550 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1551
1552 /* Calculate displacement vector */
1553 dx11 = _mm_sub_ps(ix1,jx1);
1554 dy11 = _mm_sub_ps(iy1,jy1);
1555 dz11 = _mm_sub_ps(iz1,jz1);
1556 dx12 = _mm_sub_ps(ix1,jx2);
1557 dy12 = _mm_sub_ps(iy1,jy2);
1558 dz12 = _mm_sub_ps(iz1,jz2);
1559 dx13 = _mm_sub_ps(ix1,jx3);
1560 dy13 = _mm_sub_ps(iy1,jy3);
1561 dz13 = _mm_sub_ps(iz1,jz3);
1562 dx21 = _mm_sub_ps(ix2,jx1);
1563 dy21 = _mm_sub_ps(iy2,jy1);
1564 dz21 = _mm_sub_ps(iz2,jz1);
1565 dx22 = _mm_sub_ps(ix2,jx2);
1566 dy22 = _mm_sub_ps(iy2,jy2);
1567 dz22 = _mm_sub_ps(iz2,jz2);
1568 dx23 = _mm_sub_ps(ix2,jx3);
1569 dy23 = _mm_sub_ps(iy2,jy3);
1570 dz23 = _mm_sub_ps(iz2,jz3);
1571 dx31 = _mm_sub_ps(ix3,jx1);
1572 dy31 = _mm_sub_ps(iy3,jy1);
1573 dz31 = _mm_sub_ps(iz3,jz1);
1574 dx32 = _mm_sub_ps(ix3,jx2);
1575 dy32 = _mm_sub_ps(iy3,jy2);
1576 dz32 = _mm_sub_ps(iz3,jz2);
1577 dx33 = _mm_sub_ps(ix3,jx3);
1578 dy33 = _mm_sub_ps(iy3,jy3);
1579 dz33 = _mm_sub_ps(iz3,jz3);
1580
1581 /* Calculate squared distance and things based on it */
1582 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1583 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1584 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1585 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1586 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1587 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1588 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1589 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1590 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1591
1592 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1593 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1594 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1595 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1596 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1597 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1598 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1599 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1600 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1601
1602 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1603 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1604 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1605 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1606 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1607 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1608 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1609 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1610 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1611
1612 fjx1 = _mm_setzero_ps();
1613 fjy1 = _mm_setzero_ps();
1614 fjz1 = _mm_setzero_ps();
1615 fjx2 = _mm_setzero_ps();
1616 fjy2 = _mm_setzero_ps();
1617 fjz2 = _mm_setzero_ps();
1618 fjx3 = _mm_setzero_ps();
1619 fjy3 = _mm_setzero_ps();
1620 fjz3 = _mm_setzero_ps();
1621
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1625
1626 r11 = _mm_mul_ps(rsq11,rinv11);
1627 r11 = _mm_andnot_ps(dummy_mask,r11);
1628
1629 /* EWALD ELECTROSTATICS */
1630
1631 /* Analytical PME correction */
1632 zeta2 = _mm_mul_ps(beta2,rsq11);
1633 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1634 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1635 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1636 felec = _mm_mul_ps(qq11,felec);
1637
1638 fscal = felec;
1639
1640 fscal = _mm_andnot_ps(dummy_mask,fscal);
1641
1642 /* Update vectorial force */
1643 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1644 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1645 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1646
1647 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1648 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1649 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1650
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1654
1655 r12 = _mm_mul_ps(rsq12,rinv12);
1656 r12 = _mm_andnot_ps(dummy_mask,r12);
1657
1658 /* EWALD ELECTROSTATICS */
1659
1660 /* Analytical PME correction */
1661 zeta2 = _mm_mul_ps(beta2,rsq12);
1662 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1663 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1664 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1665 felec = _mm_mul_ps(qq12,felec);
1666
1667 fscal = felec;
1668
1669 fscal = _mm_andnot_ps(dummy_mask,fscal);
1670
1671 /* Update vectorial force */
1672 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1673 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1674 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1675
1676 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1677 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1678 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1679
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1683
1684 r13 = _mm_mul_ps(rsq13,rinv13);
1685 r13 = _mm_andnot_ps(dummy_mask,r13);
1686
1687 /* EWALD ELECTROSTATICS */
1688
1689 /* Analytical PME correction */
1690 zeta2 = _mm_mul_ps(beta2,rsq13);
1691 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1692 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1693 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1694 felec = _mm_mul_ps(qq13,felec);
1695
1696 fscal = felec;
1697
1698 fscal = _mm_andnot_ps(dummy_mask,fscal);
1699
1700 /* Update vectorial force */
1701 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1702 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1703 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1704
1705 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1706 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1707 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1708
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1712
1713 r21 = _mm_mul_ps(rsq21,rinv21);
1714 r21 = _mm_andnot_ps(dummy_mask,r21);
1715
1716 /* EWALD ELECTROSTATICS */
1717
1718 /* Analytical PME correction */
1719 zeta2 = _mm_mul_ps(beta2,rsq21);
1720 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1721 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1722 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1723 felec = _mm_mul_ps(qq21,felec);
1724
1725 fscal = felec;
1726
1727 fscal = _mm_andnot_ps(dummy_mask,fscal);
1728
1729 /* Update vectorial force */
1730 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1731 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1732 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1733
1734 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1735 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1736 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1737
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1741
1742 r22 = _mm_mul_ps(rsq22,rinv22);
1743 r22 = _mm_andnot_ps(dummy_mask,r22);
1744
1745 /* EWALD ELECTROSTATICS */
1746
1747 /* Analytical PME correction */
1748 zeta2 = _mm_mul_ps(beta2,rsq22);
1749 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1750 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1751 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1752 felec = _mm_mul_ps(qq22,felec);
1753
1754 fscal = felec;
1755
1756 fscal = _mm_andnot_ps(dummy_mask,fscal);
1757
1758 /* Update vectorial force */
1759 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1760 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1761 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1762
1763 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1764 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1765 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1766
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1770
1771 r23 = _mm_mul_ps(rsq23,rinv23);
1772 r23 = _mm_andnot_ps(dummy_mask,r23);
1773
1774 /* EWALD ELECTROSTATICS */
1775
1776 /* Analytical PME correction */
1777 zeta2 = _mm_mul_ps(beta2,rsq23);
1778 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1779 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1780 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1781 felec = _mm_mul_ps(qq23,felec);
1782
1783 fscal = felec;
1784
1785 fscal = _mm_andnot_ps(dummy_mask,fscal);
1786
1787 /* Update vectorial force */
1788 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1789 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1790 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1791
1792 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1793 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1794 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1795
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1799
1800 r31 = _mm_mul_ps(rsq31,rinv31);
1801 r31 = _mm_andnot_ps(dummy_mask,r31);
1802
1803 /* EWALD ELECTROSTATICS */
1804
1805 /* Analytical PME correction */
1806 zeta2 = _mm_mul_ps(beta2,rsq31);
1807 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1808 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1809 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1810 felec = _mm_mul_ps(qq31,felec);
1811
1812 fscal = felec;
1813
1814 fscal = _mm_andnot_ps(dummy_mask,fscal);
1815
1816 /* Update vectorial force */
1817 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1818 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1819 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1820
1821 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1822 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1823 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1824
1825 /**************************
1826 * CALCULATE INTERACTIONS *
1827 **************************/
1828
1829 r32 = _mm_mul_ps(rsq32,rinv32);
1830 r32 = _mm_andnot_ps(dummy_mask,r32);
1831
1832 /* EWALD ELECTROSTATICS */
1833
1834 /* Analytical PME correction */
1835 zeta2 = _mm_mul_ps(beta2,rsq32);
1836 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1837 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1838 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1839 felec = _mm_mul_ps(qq32,felec);
1840
1841 fscal = felec;
1842
1843 fscal = _mm_andnot_ps(dummy_mask,fscal);
1844
1845 /* Update vectorial force */
1846 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1847 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1848 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1849
1850 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1851 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1852 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1853
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1857
1858 r33 = _mm_mul_ps(rsq33,rinv33);
1859 r33 = _mm_andnot_ps(dummy_mask,r33);
1860
1861 /* EWALD ELECTROSTATICS */
1862
1863 /* Analytical PME correction */
1864 zeta2 = _mm_mul_ps(beta2,rsq33);
1865 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1866 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1867 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1868 felec = _mm_mul_ps(qq33,felec);
1869
1870 fscal = felec;
1871
1872 fscal = _mm_andnot_ps(dummy_mask,fscal);
1873
1874 /* Update vectorial force */
1875 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1876 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1877 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1878
1879 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1880 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1881 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1882
1883 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1884 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1885 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1886 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1887
1888 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1889 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1890
1891 /* Inner loop uses 261 flops */
1892 }
1893
1894 /* End of innermost loop */
1895
1896 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1897 f+i_coord_offset+DIM,fshift+i_shift_offset);
1898
1899 /* Increment number of inner iterations */
1900 inneriter += j_index_end - j_index_start;
1901
1902 /* Outer loop uses 18 flops */
1903 }
1904
1905 /* Increment number of outer iterations */
1906 outeriter += nri;
1907
1908 /* Update outer/inner flops */
1909
1910 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*261);
1911 }
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