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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_256_single / nb_kernel_ElecEwSw_VdwNone_GeomW3P1_avx_256_single.c
blob2b5a05b4d3c878d8a8393fb2a3ac35110994a275
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
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27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS avx_256_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_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real rcutoff_scalar;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 real scratch[4*DIM];
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
98 real *charge;
99 __m256i ewitab;
100 __m128i ewitab_lo,ewitab_hi;
101 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
103 real *ewtab;
104 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
105 real rswitch_scalar,d_scalar;
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_set1_ps(2.0);
110 x = xx[0];
111 f = ff[0];
112
113 nri = nlist->nri;
114 iinr = nlist->iinr;
115 jindex = nlist->jindex;
116 jjnr = nlist->jjnr;
117 shiftidx = nlist->shift;
118 gid = nlist->gid;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123
124 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
125 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
126 beta2 = _mm256_mul_ps(beta,beta);
127 beta3 = _mm256_mul_ps(beta,beta2);
128
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
132
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
136 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
137 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
138
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = _mm256_set1_ps(rcutoff_scalar);
142 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
143
144 rswitch_scalar = fr->rcoulomb_switch;
145 rswitch = _mm256_set1_ps(rswitch_scalar);
146 /* Setup switch parameters */
147 d_scalar = rcutoff_scalar-rswitch_scalar;
148 d = _mm256_set1_ps(d_scalar);
149 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
150 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
151 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
153 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
154 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
155
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
158 j_coord_offsetA = 0;
159 j_coord_offsetB = 0;
160 j_coord_offsetC = 0;
161 j_coord_offsetD = 0;
162 j_coord_offsetE = 0;
163 j_coord_offsetF = 0;
164 j_coord_offsetG = 0;
165 j_coord_offsetH = 0;
166
167 outeriter = 0;
168 inneriter = 0;
169
170 for(iidx=0;iidx<4*DIM;iidx++)
171 {
172 scratch[iidx] = 0.0;
173 }
174
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
177 {
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
180
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
184
185 /* Get outer coordinate index */
186 inr = iinr[iidx];
187 i_coord_offset = DIM*inr;
188
189 /* Load i particle coords and add shift vector */
190 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
192
193 fix0 = _mm256_setzero_ps();
194 fiy0 = _mm256_setzero_ps();
195 fiz0 = _mm256_setzero_ps();
196 fix1 = _mm256_setzero_ps();
197 fiy1 = _mm256_setzero_ps();
198 fiz1 = _mm256_setzero_ps();
199 fix2 = _mm256_setzero_ps();
200 fiy2 = _mm256_setzero_ps();
201 fiz2 = _mm256_setzero_ps();
202
203 /* Reset potential sums */
204 velecsum = _mm256_setzero_ps();
205
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
208 {
209
210 /* Get j neighbor index, and coordinate index */
211 jnrA = jjnr[jidx];
212 jnrB = jjnr[jidx+1];
213 jnrC = jjnr[jidx+2];
214 jnrD = jjnr[jidx+3];
215 jnrE = jjnr[jidx+4];
216 jnrF = jjnr[jidx+5];
217 jnrG = jjnr[jidx+6];
218 jnrH = jjnr[jidx+7];
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
223 j_coord_offsetE = DIM*jnrE;
224 j_coord_offsetF = DIM*jnrF;
225 j_coord_offsetG = DIM*jnrG;
226 j_coord_offsetH = DIM*jnrH;
227
228 /* load j atom coordinates */
229 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
230 x+j_coord_offsetC,x+j_coord_offsetD,
231 x+j_coord_offsetE,x+j_coord_offsetF,
232 x+j_coord_offsetG,x+j_coord_offsetH,
233 &jx0,&jy0,&jz0);
234
235 /* Calculate displacement vector */
236 dx00 = _mm256_sub_ps(ix0,jx0);
237 dy00 = _mm256_sub_ps(iy0,jy0);
238 dz00 = _mm256_sub_ps(iz0,jz0);
239 dx10 = _mm256_sub_ps(ix1,jx0);
240 dy10 = _mm256_sub_ps(iy1,jy0);
241 dz10 = _mm256_sub_ps(iz1,jz0);
242 dx20 = _mm256_sub_ps(ix2,jx0);
243 dy20 = _mm256_sub_ps(iy2,jy0);
244 dz20 = _mm256_sub_ps(iz2,jz0);
245
246 /* Calculate squared distance and things based on it */
247 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
248 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
249 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
250
251 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
252 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
253 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
254
255 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
256 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
257 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
258
259 /* Load parameters for j particles */
260 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
261 charge+jnrC+0,charge+jnrD+0,
262 charge+jnrE+0,charge+jnrF+0,
263 charge+jnrG+0,charge+jnrH+0);
264
265 fjx0 = _mm256_setzero_ps();
266 fjy0 = _mm256_setzero_ps();
267 fjz0 = _mm256_setzero_ps();
268
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
272
273 if (gmx_mm256_any_lt(rsq00,rcutoff2))
274 {
275
276 r00 = _mm256_mul_ps(rsq00,rinv00);
277
278 /* Compute parameters for interactions between i and j atoms */
279 qq00 = _mm256_mul_ps(iq0,jq0);
280
281 /* EWALD ELECTROSTATICS */
282
283 /* Analytical PME correction */
284 zeta2 = _mm256_mul_ps(beta2,rsq00);
285 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
286 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
287 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
288 felec = _mm256_mul_ps(qq00,felec);
289 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
290 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
291 velec = _mm256_sub_ps(rinv00,pmecorrV);
292 velec = _mm256_mul_ps(qq00,velec);
293
294 d = _mm256_sub_ps(r00,rswitch);
295 d = _mm256_max_ps(d,_mm256_setzero_ps());
296 d2 = _mm256_mul_ps(d,d);
297 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
298
299 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
300
301 /* Evaluate switch function */
302 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
303 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
304 velec = _mm256_mul_ps(velec,sw);
305 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
306
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _mm256_and_ps(velec,cutoff_mask);
309 velecsum = _mm256_add_ps(velecsum,velec);
310
311 fscal = felec;
312
313 fscal = _mm256_and_ps(fscal,cutoff_mask);
314
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_ps(fscal,dx00);
317 ty = _mm256_mul_ps(fscal,dy00);
318 tz = _mm256_mul_ps(fscal,dz00);
319
320 /* Update vectorial force */
321 fix0 = _mm256_add_ps(fix0,tx);
322 fiy0 = _mm256_add_ps(fiy0,ty);
323 fiz0 = _mm256_add_ps(fiz0,tz);
324
325 fjx0 = _mm256_add_ps(fjx0,tx);
326 fjy0 = _mm256_add_ps(fjy0,ty);
327 fjz0 = _mm256_add_ps(fjz0,tz);
328
329 }
330
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
334
335 if (gmx_mm256_any_lt(rsq10,rcutoff2))
336 {
337
338 r10 = _mm256_mul_ps(rsq10,rinv10);
339
340 /* Compute parameters for interactions between i and j atoms */
341 qq10 = _mm256_mul_ps(iq1,jq0);
342
343 /* EWALD ELECTROSTATICS */
344
345 /* Analytical PME correction */
346 zeta2 = _mm256_mul_ps(beta2,rsq10);
347 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
348 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
349 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
350 felec = _mm256_mul_ps(qq10,felec);
351 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
352 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
353 velec = _mm256_sub_ps(rinv10,pmecorrV);
354 velec = _mm256_mul_ps(qq10,velec);
355
356 d = _mm256_sub_ps(r10,rswitch);
357 d = _mm256_max_ps(d,_mm256_setzero_ps());
358 d2 = _mm256_mul_ps(d,d);
359 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
360
361 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
362
363 /* Evaluate switch function */
364 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
365 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
366 velec = _mm256_mul_ps(velec,sw);
367 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
368
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm256_and_ps(velec,cutoff_mask);
371 velecsum = _mm256_add_ps(velecsum,velec);
372
373 fscal = felec;
374
375 fscal = _mm256_and_ps(fscal,cutoff_mask);
376
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_ps(fscal,dx10);
379 ty = _mm256_mul_ps(fscal,dy10);
380 tz = _mm256_mul_ps(fscal,dz10);
381
382 /* Update vectorial force */
383 fix1 = _mm256_add_ps(fix1,tx);
384 fiy1 = _mm256_add_ps(fiy1,ty);
385 fiz1 = _mm256_add_ps(fiz1,tz);
386
387 fjx0 = _mm256_add_ps(fjx0,tx);
388 fjy0 = _mm256_add_ps(fjy0,ty);
389 fjz0 = _mm256_add_ps(fjz0,tz);
390
391 }
392
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
396
397 if (gmx_mm256_any_lt(rsq20,rcutoff2))
398 {
399
400 r20 = _mm256_mul_ps(rsq20,rinv20);
401
402 /* Compute parameters for interactions between i and j atoms */
403 qq20 = _mm256_mul_ps(iq2,jq0);
404
405 /* EWALD ELECTROSTATICS */
406
407 /* Analytical PME correction */
408 zeta2 = _mm256_mul_ps(beta2,rsq20);
409 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
410 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
411 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
412 felec = _mm256_mul_ps(qq20,felec);
413 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
414 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
415 velec = _mm256_sub_ps(rinv20,pmecorrV);
416 velec = _mm256_mul_ps(qq20,velec);
417
418 d = _mm256_sub_ps(r20,rswitch);
419 d = _mm256_max_ps(d,_mm256_setzero_ps());
420 d2 = _mm256_mul_ps(d,d);
421 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
422
423 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
424
425 /* Evaluate switch function */
426 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
427 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
428 velec = _mm256_mul_ps(velec,sw);
429 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
430
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm256_and_ps(velec,cutoff_mask);
433 velecsum = _mm256_add_ps(velecsum,velec);
434
435 fscal = felec;
436
437 fscal = _mm256_and_ps(fscal,cutoff_mask);
438
439 /* Calculate temporary vectorial force */
440 tx = _mm256_mul_ps(fscal,dx20);
441 ty = _mm256_mul_ps(fscal,dy20);
442 tz = _mm256_mul_ps(fscal,dz20);
443
444 /* Update vectorial force */
445 fix2 = _mm256_add_ps(fix2,tx);
446 fiy2 = _mm256_add_ps(fiy2,ty);
447 fiz2 = _mm256_add_ps(fiz2,tz);
448
449 fjx0 = _mm256_add_ps(fjx0,tx);
450 fjy0 = _mm256_add_ps(fjy0,ty);
451 fjz0 = _mm256_add_ps(fjz0,tz);
452
453 }
454
455 fjptrA = f+j_coord_offsetA;
456 fjptrB = f+j_coord_offsetB;
457 fjptrC = f+j_coord_offsetC;
458 fjptrD = f+j_coord_offsetD;
459 fjptrE = f+j_coord_offsetE;
460 fjptrF = f+j_coord_offsetF;
461 fjptrG = f+j_coord_offsetG;
462 fjptrH = f+j_coord_offsetH;
463
464 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
465
466 /* Inner loop uses 327 flops */
467 }
468
469 if(jidx<j_index_end)
470 {
471
472 /* Get j neighbor index, and coordinate index */
473 jnrlistA = jjnr[jidx];
474 jnrlistB = jjnr[jidx+1];
475 jnrlistC = jjnr[jidx+2];
476 jnrlistD = jjnr[jidx+3];
477 jnrlistE = jjnr[jidx+4];
478 jnrlistF = jjnr[jidx+5];
479 jnrlistG = jjnr[jidx+6];
480 jnrlistH = jjnr[jidx+7];
481 /* Sign of each element will be negative for non-real atoms.
482 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
483 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
484 */
485 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
486 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
487
488 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
489 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
490 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
491 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
492 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
493 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
494 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
495 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
496 j_coord_offsetA = DIM*jnrA;
497 j_coord_offsetB = DIM*jnrB;
498 j_coord_offsetC = DIM*jnrC;
499 j_coord_offsetD = DIM*jnrD;
500 j_coord_offsetE = DIM*jnrE;
501 j_coord_offsetF = DIM*jnrF;
502 j_coord_offsetG = DIM*jnrG;
503 j_coord_offsetH = DIM*jnrH;
504
505 /* load j atom coordinates */
506 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
507 x+j_coord_offsetC,x+j_coord_offsetD,
508 x+j_coord_offsetE,x+j_coord_offsetF,
509 x+j_coord_offsetG,x+j_coord_offsetH,
510 &jx0,&jy0,&jz0);
511
512 /* Calculate displacement vector */
513 dx00 = _mm256_sub_ps(ix0,jx0);
514 dy00 = _mm256_sub_ps(iy0,jy0);
515 dz00 = _mm256_sub_ps(iz0,jz0);
516 dx10 = _mm256_sub_ps(ix1,jx0);
517 dy10 = _mm256_sub_ps(iy1,jy0);
518 dz10 = _mm256_sub_ps(iz1,jz0);
519 dx20 = _mm256_sub_ps(ix2,jx0);
520 dy20 = _mm256_sub_ps(iy2,jy0);
521 dz20 = _mm256_sub_ps(iz2,jz0);
522
523 /* Calculate squared distance and things based on it */
524 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
525 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
526 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
527
528 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
529 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
530 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
531
532 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
533 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
534 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
535
536 /* Load parameters for j particles */
537 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
538 charge+jnrC+0,charge+jnrD+0,
539 charge+jnrE+0,charge+jnrF+0,
540 charge+jnrG+0,charge+jnrH+0);
541
542 fjx0 = _mm256_setzero_ps();
543 fjy0 = _mm256_setzero_ps();
544 fjz0 = _mm256_setzero_ps();
545
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
549
550 if (gmx_mm256_any_lt(rsq00,rcutoff2))
551 {
552
553 r00 = _mm256_mul_ps(rsq00,rinv00);
554 r00 = _mm256_andnot_ps(dummy_mask,r00);
555
556 /* Compute parameters for interactions between i and j atoms */
557 qq00 = _mm256_mul_ps(iq0,jq0);
558
559 /* EWALD ELECTROSTATICS */
560
561 /* Analytical PME correction */
562 zeta2 = _mm256_mul_ps(beta2,rsq00);
563 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
564 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
565 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
566 felec = _mm256_mul_ps(qq00,felec);
567 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
568 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
569 velec = _mm256_sub_ps(rinv00,pmecorrV);
570 velec = _mm256_mul_ps(qq00,velec);
571
572 d = _mm256_sub_ps(r00,rswitch);
573 d = _mm256_max_ps(d,_mm256_setzero_ps());
574 d2 = _mm256_mul_ps(d,d);
575 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
576
577 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
578
579 /* Evaluate switch function */
580 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
581 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
582 velec = _mm256_mul_ps(velec,sw);
583 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
584
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm256_and_ps(velec,cutoff_mask);
587 velec = _mm256_andnot_ps(dummy_mask,velec);
588 velecsum = _mm256_add_ps(velecsum,velec);
589
590 fscal = felec;
591
592 fscal = _mm256_and_ps(fscal,cutoff_mask);
593
594 fscal = _mm256_andnot_ps(dummy_mask,fscal);
595
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_ps(fscal,dx00);
598 ty = _mm256_mul_ps(fscal,dy00);
599 tz = _mm256_mul_ps(fscal,dz00);
600
601 /* Update vectorial force */
602 fix0 = _mm256_add_ps(fix0,tx);
603 fiy0 = _mm256_add_ps(fiy0,ty);
604 fiz0 = _mm256_add_ps(fiz0,tz);
605
606 fjx0 = _mm256_add_ps(fjx0,tx);
607 fjy0 = _mm256_add_ps(fjy0,ty);
608 fjz0 = _mm256_add_ps(fjz0,tz);
609
610 }
611
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
615
616 if (gmx_mm256_any_lt(rsq10,rcutoff2))
617 {
618
619 r10 = _mm256_mul_ps(rsq10,rinv10);
620 r10 = _mm256_andnot_ps(dummy_mask,r10);
621
622 /* Compute parameters for interactions between i and j atoms */
623 qq10 = _mm256_mul_ps(iq1,jq0);
624
625 /* EWALD ELECTROSTATICS */
626
627 /* Analytical PME correction */
628 zeta2 = _mm256_mul_ps(beta2,rsq10);
629 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
630 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
631 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
632 felec = _mm256_mul_ps(qq10,felec);
633 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
634 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
635 velec = _mm256_sub_ps(rinv10,pmecorrV);
636 velec = _mm256_mul_ps(qq10,velec);
637
638 d = _mm256_sub_ps(r10,rswitch);
639 d = _mm256_max_ps(d,_mm256_setzero_ps());
640 d2 = _mm256_mul_ps(d,d);
641 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
642
643 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
644
645 /* Evaluate switch function */
646 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
647 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
648 velec = _mm256_mul_ps(velec,sw);
649 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
650
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm256_and_ps(velec,cutoff_mask);
653 velec = _mm256_andnot_ps(dummy_mask,velec);
654 velecsum = _mm256_add_ps(velecsum,velec);
655
656 fscal = felec;
657
658 fscal = _mm256_and_ps(fscal,cutoff_mask);
659
660 fscal = _mm256_andnot_ps(dummy_mask,fscal);
661
662 /* Calculate temporary vectorial force */
663 tx = _mm256_mul_ps(fscal,dx10);
664 ty = _mm256_mul_ps(fscal,dy10);
665 tz = _mm256_mul_ps(fscal,dz10);
666
667 /* Update vectorial force */
668 fix1 = _mm256_add_ps(fix1,tx);
669 fiy1 = _mm256_add_ps(fiy1,ty);
670 fiz1 = _mm256_add_ps(fiz1,tz);
671
672 fjx0 = _mm256_add_ps(fjx0,tx);
673 fjy0 = _mm256_add_ps(fjy0,ty);
674 fjz0 = _mm256_add_ps(fjz0,tz);
675
676 }
677
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
681
682 if (gmx_mm256_any_lt(rsq20,rcutoff2))
683 {
684
685 r20 = _mm256_mul_ps(rsq20,rinv20);
686 r20 = _mm256_andnot_ps(dummy_mask,r20);
687
688 /* Compute parameters for interactions between i and j atoms */
689 qq20 = _mm256_mul_ps(iq2,jq0);
690
691 /* EWALD ELECTROSTATICS */
692
693 /* Analytical PME correction */
694 zeta2 = _mm256_mul_ps(beta2,rsq20);
695 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
696 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
697 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
698 felec = _mm256_mul_ps(qq20,felec);
699 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
700 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
701 velec = _mm256_sub_ps(rinv20,pmecorrV);
702 velec = _mm256_mul_ps(qq20,velec);
703
704 d = _mm256_sub_ps(r20,rswitch);
705 d = _mm256_max_ps(d,_mm256_setzero_ps());
706 d2 = _mm256_mul_ps(d,d);
707 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
708
709 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
710
711 /* Evaluate switch function */
712 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
713 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
714 velec = _mm256_mul_ps(velec,sw);
715 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
716
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm256_and_ps(velec,cutoff_mask);
719 velec = _mm256_andnot_ps(dummy_mask,velec);
720 velecsum = _mm256_add_ps(velecsum,velec);
721
722 fscal = felec;
723
724 fscal = _mm256_and_ps(fscal,cutoff_mask);
725
726 fscal = _mm256_andnot_ps(dummy_mask,fscal);
727
728 /* Calculate temporary vectorial force */
729 tx = _mm256_mul_ps(fscal,dx20);
730 ty = _mm256_mul_ps(fscal,dy20);
731 tz = _mm256_mul_ps(fscal,dz20);
732
733 /* Update vectorial force */
734 fix2 = _mm256_add_ps(fix2,tx);
735 fiy2 = _mm256_add_ps(fiy2,ty);
736 fiz2 = _mm256_add_ps(fiz2,tz);
737
738 fjx0 = _mm256_add_ps(fjx0,tx);
739 fjy0 = _mm256_add_ps(fjy0,ty);
740 fjz0 = _mm256_add_ps(fjz0,tz);
741
742 }
743
744 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
745 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
746 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
747 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
748 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
749 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
750 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
751 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
752
753 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
754
755 /* Inner loop uses 330 flops */
756 }
757
758 /* End of innermost loop */
759
760 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
761 f+i_coord_offset,fshift+i_shift_offset);
762
763 ggid = gid[iidx];
764 /* Update potential energies */
765 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
766
767 /* Increment number of inner iterations */
768 inneriter += j_index_end - j_index_start;
769
770 /* Outer loop uses 19 flops */
771 }
772
773 /* Increment number of outer iterations */
774 outeriter += nri;
775
776 /* Update outer/inner flops */
777
778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*330);
779 }
780 /*
781 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_avx_256_single
782 * Electrostatics interaction: Ewald
783 * VdW interaction: None
784 * Geometry: Water3-Particle
785 * Calculate force/pot: Force
786 */
787 void
788 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_avx_256_single
789 (t_nblist * gmx_restrict nlist,
790 rvec * gmx_restrict xx,
791 rvec * gmx_restrict ff,
792 t_forcerec * gmx_restrict fr,
793 t_mdatoms * gmx_restrict mdatoms,
794 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
795 t_nrnb * gmx_restrict nrnb)
796 {
797 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
798 * just 0 for non-waters.
799 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
800 * jnr indices corresponding to data put in the four positions in the SIMD register.
801 */
802 int i_shift_offset,i_coord_offset,outeriter,inneriter;
803 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
804 int jnrA,jnrB,jnrC,jnrD;
805 int jnrE,jnrF,jnrG,jnrH;
806 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
807 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
808 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
809 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
810 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
811 real rcutoff_scalar;
812 real *shiftvec,*fshift,*x,*f;
813 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
814 real scratch[4*DIM];
815 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
816 real * vdwioffsetptr0;
817 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
818 real * vdwioffsetptr1;
819 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
820 real * vdwioffsetptr2;
821 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
822 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
823 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
824 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
825 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
826 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
827 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
828 real *charge;
829 __m256i ewitab;
830 __m128i ewitab_lo,ewitab_hi;
831 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
832 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
833 real *ewtab;
834 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
835 real rswitch_scalar,d_scalar;
836 __m256 dummy_mask,cutoff_mask;
837 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
838 __m256 one = _mm256_set1_ps(1.0);
839 __m256 two = _mm256_set1_ps(2.0);
840 x = xx[0];
841 f = ff[0];
842
843 nri = nlist->nri;
844 iinr = nlist->iinr;
845 jindex = nlist->jindex;
846 jjnr = nlist->jjnr;
847 shiftidx = nlist->shift;
848 gid = nlist->gid;
849 shiftvec = fr->shift_vec[0];
850 fshift = fr->fshift[0];
851 facel = _mm256_set1_ps(fr->epsfac);
852 charge = mdatoms->chargeA;
853
854 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
855 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
856 beta2 = _mm256_mul_ps(beta,beta);
857 beta3 = _mm256_mul_ps(beta,beta2);
858
859 ewtab = fr->ic->tabq_coul_FDV0;
860 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
861 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
862
863 /* Setup water-specific parameters */
864 inr = nlist->iinr[0];
865 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
866 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
867 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
868
869 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
870 rcutoff_scalar = fr->rcoulomb;
871 rcutoff = _mm256_set1_ps(rcutoff_scalar);
872 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
873
874 rswitch_scalar = fr->rcoulomb_switch;
875 rswitch = _mm256_set1_ps(rswitch_scalar);
876 /* Setup switch parameters */
877 d_scalar = rcutoff_scalar-rswitch_scalar;
878 d = _mm256_set1_ps(d_scalar);
879 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
880 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
881 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
882 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
883 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
884 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
885
886 /* Avoid stupid compiler warnings */
887 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
888 j_coord_offsetA = 0;
889 j_coord_offsetB = 0;
890 j_coord_offsetC = 0;
891 j_coord_offsetD = 0;
892 j_coord_offsetE = 0;
893 j_coord_offsetF = 0;
894 j_coord_offsetG = 0;
895 j_coord_offsetH = 0;
896
897 outeriter = 0;
898 inneriter = 0;
899
900 for(iidx=0;iidx<4*DIM;iidx++)
901 {
902 scratch[iidx] = 0.0;
903 }
904
905 /* Start outer loop over neighborlists */
906 for(iidx=0; iidx<nri; iidx++)
907 {
908 /* Load shift vector for this list */
909 i_shift_offset = DIM*shiftidx[iidx];
910
911 /* Load limits for loop over neighbors */
912 j_index_start = jindex[iidx];
913 j_index_end = jindex[iidx+1];
914
915 /* Get outer coordinate index */
916 inr = iinr[iidx];
917 i_coord_offset = DIM*inr;
918
919 /* Load i particle coords and add shift vector */
920 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
921 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
922
923 fix0 = _mm256_setzero_ps();
924 fiy0 = _mm256_setzero_ps();
925 fiz0 = _mm256_setzero_ps();
926 fix1 = _mm256_setzero_ps();
927 fiy1 = _mm256_setzero_ps();
928 fiz1 = _mm256_setzero_ps();
929 fix2 = _mm256_setzero_ps();
930 fiy2 = _mm256_setzero_ps();
931 fiz2 = _mm256_setzero_ps();
932
933 /* Start inner kernel loop */
934 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
935 {
936
937 /* Get j neighbor index, and coordinate index */
938 jnrA = jjnr[jidx];
939 jnrB = jjnr[jidx+1];
940 jnrC = jjnr[jidx+2];
941 jnrD = jjnr[jidx+3];
942 jnrE = jjnr[jidx+4];
943 jnrF = jjnr[jidx+5];
944 jnrG = jjnr[jidx+6];
945 jnrH = jjnr[jidx+7];
946 j_coord_offsetA = DIM*jnrA;
947 j_coord_offsetB = DIM*jnrB;
948 j_coord_offsetC = DIM*jnrC;
949 j_coord_offsetD = DIM*jnrD;
950 j_coord_offsetE = DIM*jnrE;
951 j_coord_offsetF = DIM*jnrF;
952 j_coord_offsetG = DIM*jnrG;
953 j_coord_offsetH = DIM*jnrH;
954
955 /* load j atom coordinates */
956 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
957 x+j_coord_offsetC,x+j_coord_offsetD,
958 x+j_coord_offsetE,x+j_coord_offsetF,
959 x+j_coord_offsetG,x+j_coord_offsetH,
960 &jx0,&jy0,&jz0);
961
962 /* Calculate displacement vector */
963 dx00 = _mm256_sub_ps(ix0,jx0);
964 dy00 = _mm256_sub_ps(iy0,jy0);
965 dz00 = _mm256_sub_ps(iz0,jz0);
966 dx10 = _mm256_sub_ps(ix1,jx0);
967 dy10 = _mm256_sub_ps(iy1,jy0);
968 dz10 = _mm256_sub_ps(iz1,jz0);
969 dx20 = _mm256_sub_ps(ix2,jx0);
970 dy20 = _mm256_sub_ps(iy2,jy0);
971 dz20 = _mm256_sub_ps(iz2,jz0);
972
973 /* Calculate squared distance and things based on it */
974 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
975 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
976 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
977
978 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
979 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
980 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
981
982 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
983 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
984 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
985
986 /* Load parameters for j particles */
987 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
988 charge+jnrC+0,charge+jnrD+0,
989 charge+jnrE+0,charge+jnrF+0,
990 charge+jnrG+0,charge+jnrH+0);
991
992 fjx0 = _mm256_setzero_ps();
993 fjy0 = _mm256_setzero_ps();
994 fjz0 = _mm256_setzero_ps();
995
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
999
1000 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1001 {
1002
1003 r00 = _mm256_mul_ps(rsq00,rinv00);
1004
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq00 = _mm256_mul_ps(iq0,jq0);
1007
1008 /* EWALD ELECTROSTATICS */
1009
1010 /* Analytical PME correction */
1011 zeta2 = _mm256_mul_ps(beta2,rsq00);
1012 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1013 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1014 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1015 felec = _mm256_mul_ps(qq00,felec);
1016 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1017 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1018 velec = _mm256_sub_ps(rinv00,pmecorrV);
1019 velec = _mm256_mul_ps(qq00,velec);
1020
1021 d = _mm256_sub_ps(r00,rswitch);
1022 d = _mm256_max_ps(d,_mm256_setzero_ps());
1023 d2 = _mm256_mul_ps(d,d);
1024 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1025
1026 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1027
1028 /* Evaluate switch function */
1029 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1030 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
1031 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1032
1033 fscal = felec;
1034
1035 fscal = _mm256_and_ps(fscal,cutoff_mask);
1036
1037 /* Calculate temporary vectorial force */
1038 tx = _mm256_mul_ps(fscal,dx00);
1039 ty = _mm256_mul_ps(fscal,dy00);
1040 tz = _mm256_mul_ps(fscal,dz00);
1041
1042 /* Update vectorial force */
1043 fix0 = _mm256_add_ps(fix0,tx);
1044 fiy0 = _mm256_add_ps(fiy0,ty);
1045 fiz0 = _mm256_add_ps(fiz0,tz);
1046
1047 fjx0 = _mm256_add_ps(fjx0,tx);
1048 fjy0 = _mm256_add_ps(fjy0,ty);
1049 fjz0 = _mm256_add_ps(fjz0,tz);
1050
1051 }
1052
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1056
1057 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1058 {
1059
1060 r10 = _mm256_mul_ps(rsq10,rinv10);
1061
1062 /* Compute parameters for interactions between i and j atoms */
1063 qq10 = _mm256_mul_ps(iq1,jq0);
1064
1065 /* EWALD ELECTROSTATICS */
1066
1067 /* Analytical PME correction */
1068 zeta2 = _mm256_mul_ps(beta2,rsq10);
1069 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1070 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1071 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1072 felec = _mm256_mul_ps(qq10,felec);
1073 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1074 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1075 velec = _mm256_sub_ps(rinv10,pmecorrV);
1076 velec = _mm256_mul_ps(qq10,velec);
1077
1078 d = _mm256_sub_ps(r10,rswitch);
1079 d = _mm256_max_ps(d,_mm256_setzero_ps());
1080 d2 = _mm256_mul_ps(d,d);
1081 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1082
1083 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1084
1085 /* Evaluate switch function */
1086 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1087 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1088 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1089
1090 fscal = felec;
1091
1092 fscal = _mm256_and_ps(fscal,cutoff_mask);
1093
1094 /* Calculate temporary vectorial force */
1095 tx = _mm256_mul_ps(fscal,dx10);
1096 ty = _mm256_mul_ps(fscal,dy10);
1097 tz = _mm256_mul_ps(fscal,dz10);
1098
1099 /* Update vectorial force */
1100 fix1 = _mm256_add_ps(fix1,tx);
1101 fiy1 = _mm256_add_ps(fiy1,ty);
1102 fiz1 = _mm256_add_ps(fiz1,tz);
1103
1104 fjx0 = _mm256_add_ps(fjx0,tx);
1105 fjy0 = _mm256_add_ps(fjy0,ty);
1106 fjz0 = _mm256_add_ps(fjz0,tz);
1107
1108 }
1109
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1113
1114 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1115 {
1116
1117 r20 = _mm256_mul_ps(rsq20,rinv20);
1118
1119 /* Compute parameters for interactions between i and j atoms */
1120 qq20 = _mm256_mul_ps(iq2,jq0);
1121
1122 /* EWALD ELECTROSTATICS */
1123
1124 /* Analytical PME correction */
1125 zeta2 = _mm256_mul_ps(beta2,rsq20);
1126 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1127 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1128 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1129 felec = _mm256_mul_ps(qq20,felec);
1130 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1131 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1132 velec = _mm256_sub_ps(rinv20,pmecorrV);
1133 velec = _mm256_mul_ps(qq20,velec);
1134
1135 d = _mm256_sub_ps(r20,rswitch);
1136 d = _mm256_max_ps(d,_mm256_setzero_ps());
1137 d2 = _mm256_mul_ps(d,d);
1138 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1139
1140 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1141
1142 /* Evaluate switch function */
1143 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1144 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1145 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1146
1147 fscal = felec;
1148
1149 fscal = _mm256_and_ps(fscal,cutoff_mask);
1150
1151 /* Calculate temporary vectorial force */
1152 tx = _mm256_mul_ps(fscal,dx20);
1153 ty = _mm256_mul_ps(fscal,dy20);
1154 tz = _mm256_mul_ps(fscal,dz20);
1155
1156 /* Update vectorial force */
1157 fix2 = _mm256_add_ps(fix2,tx);
1158 fiy2 = _mm256_add_ps(fiy2,ty);
1159 fiz2 = _mm256_add_ps(fiz2,tz);
1160
1161 fjx0 = _mm256_add_ps(fjx0,tx);
1162 fjy0 = _mm256_add_ps(fjy0,ty);
1163 fjz0 = _mm256_add_ps(fjz0,tz);
1164
1165 }
1166
1167 fjptrA = f+j_coord_offsetA;
1168 fjptrB = f+j_coord_offsetB;
1169 fjptrC = f+j_coord_offsetC;
1170 fjptrD = f+j_coord_offsetD;
1171 fjptrE = f+j_coord_offsetE;
1172 fjptrF = f+j_coord_offsetF;
1173 fjptrG = f+j_coord_offsetG;
1174 fjptrH = f+j_coord_offsetH;
1175
1176 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1177
1178 /* Inner loop uses 318 flops */
1179 }
1180
1181 if(jidx<j_index_end)
1182 {
1183
1184 /* Get j neighbor index, and coordinate index */
1185 jnrlistA = jjnr[jidx];
1186 jnrlistB = jjnr[jidx+1];
1187 jnrlistC = jjnr[jidx+2];
1188 jnrlistD = jjnr[jidx+3];
1189 jnrlistE = jjnr[jidx+4];
1190 jnrlistF = jjnr[jidx+5];
1191 jnrlistG = jjnr[jidx+6];
1192 jnrlistH = jjnr[jidx+7];
1193 /* Sign of each element will be negative for non-real atoms.
1194 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1195 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1196 */
1197 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1198 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1199
1200 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1201 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1202 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1203 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1204 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1205 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1206 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1207 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1208 j_coord_offsetA = DIM*jnrA;
1209 j_coord_offsetB = DIM*jnrB;
1210 j_coord_offsetC = DIM*jnrC;
1211 j_coord_offsetD = DIM*jnrD;
1212 j_coord_offsetE = DIM*jnrE;
1213 j_coord_offsetF = DIM*jnrF;
1214 j_coord_offsetG = DIM*jnrG;
1215 j_coord_offsetH = DIM*jnrH;
1216
1217 /* load j atom coordinates */
1218 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1219 x+j_coord_offsetC,x+j_coord_offsetD,
1220 x+j_coord_offsetE,x+j_coord_offsetF,
1221 x+j_coord_offsetG,x+j_coord_offsetH,
1222 &jx0,&jy0,&jz0);
1223
1224 /* Calculate displacement vector */
1225 dx00 = _mm256_sub_ps(ix0,jx0);
1226 dy00 = _mm256_sub_ps(iy0,jy0);
1227 dz00 = _mm256_sub_ps(iz0,jz0);
1228 dx10 = _mm256_sub_ps(ix1,jx0);
1229 dy10 = _mm256_sub_ps(iy1,jy0);
1230 dz10 = _mm256_sub_ps(iz1,jz0);
1231 dx20 = _mm256_sub_ps(ix2,jx0);
1232 dy20 = _mm256_sub_ps(iy2,jy0);
1233 dz20 = _mm256_sub_ps(iz2,jz0);
1234
1235 /* Calculate squared distance and things based on it */
1236 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1237 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1238 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1239
1240 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1241 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1242 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1243
1244 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1245 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1246 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1247
1248 /* Load parameters for j particles */
1249 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1250 charge+jnrC+0,charge+jnrD+0,
1251 charge+jnrE+0,charge+jnrF+0,
1252 charge+jnrG+0,charge+jnrH+0);
1253
1254 fjx0 = _mm256_setzero_ps();
1255 fjy0 = _mm256_setzero_ps();
1256 fjz0 = _mm256_setzero_ps();
1257
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1261
1262 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1263 {
1264
1265 r00 = _mm256_mul_ps(rsq00,rinv00);
1266 r00 = _mm256_andnot_ps(dummy_mask,r00);
1267
1268 /* Compute parameters for interactions between i and j atoms */
1269 qq00 = _mm256_mul_ps(iq0,jq0);
1270
1271 /* EWALD ELECTROSTATICS */
1272
1273 /* Analytical PME correction */
1274 zeta2 = _mm256_mul_ps(beta2,rsq00);
1275 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1276 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1277 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1278 felec = _mm256_mul_ps(qq00,felec);
1279 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1280 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1281 velec = _mm256_sub_ps(rinv00,pmecorrV);
1282 velec = _mm256_mul_ps(qq00,velec);
1283
1284 d = _mm256_sub_ps(r00,rswitch);
1285 d = _mm256_max_ps(d,_mm256_setzero_ps());
1286 d2 = _mm256_mul_ps(d,d);
1287 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1288
1289 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1290
1291 /* Evaluate switch function */
1292 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1293 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
1294 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1295
1296 fscal = felec;
1297
1298 fscal = _mm256_and_ps(fscal,cutoff_mask);
1299
1300 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1301
1302 /* Calculate temporary vectorial force */
1303 tx = _mm256_mul_ps(fscal,dx00);
1304 ty = _mm256_mul_ps(fscal,dy00);
1305 tz = _mm256_mul_ps(fscal,dz00);
1306
1307 /* Update vectorial force */
1308 fix0 = _mm256_add_ps(fix0,tx);
1309 fiy0 = _mm256_add_ps(fiy0,ty);
1310 fiz0 = _mm256_add_ps(fiz0,tz);
1311
1312 fjx0 = _mm256_add_ps(fjx0,tx);
1313 fjy0 = _mm256_add_ps(fjy0,ty);
1314 fjz0 = _mm256_add_ps(fjz0,tz);
1315
1316 }
1317
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1321
1322 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1323 {
1324
1325 r10 = _mm256_mul_ps(rsq10,rinv10);
1326 r10 = _mm256_andnot_ps(dummy_mask,r10);
1327
1328 /* Compute parameters for interactions between i and j atoms */
1329 qq10 = _mm256_mul_ps(iq1,jq0);
1330
1331 /* EWALD ELECTROSTATICS */
1332
1333 /* Analytical PME correction */
1334 zeta2 = _mm256_mul_ps(beta2,rsq10);
1335 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1336 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1337 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1338 felec = _mm256_mul_ps(qq10,felec);
1339 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1340 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1341 velec = _mm256_sub_ps(rinv10,pmecorrV);
1342 velec = _mm256_mul_ps(qq10,velec);
1343
1344 d = _mm256_sub_ps(r10,rswitch);
1345 d = _mm256_max_ps(d,_mm256_setzero_ps());
1346 d2 = _mm256_mul_ps(d,d);
1347 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1348
1349 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1350
1351 /* Evaluate switch function */
1352 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1353 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1354 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1355
1356 fscal = felec;
1357
1358 fscal = _mm256_and_ps(fscal,cutoff_mask);
1359
1360 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1361
1362 /* Calculate temporary vectorial force */
1363 tx = _mm256_mul_ps(fscal,dx10);
1364 ty = _mm256_mul_ps(fscal,dy10);
1365 tz = _mm256_mul_ps(fscal,dz10);
1366
1367 /* Update vectorial force */
1368 fix1 = _mm256_add_ps(fix1,tx);
1369 fiy1 = _mm256_add_ps(fiy1,ty);
1370 fiz1 = _mm256_add_ps(fiz1,tz);
1371
1372 fjx0 = _mm256_add_ps(fjx0,tx);
1373 fjy0 = _mm256_add_ps(fjy0,ty);
1374 fjz0 = _mm256_add_ps(fjz0,tz);
1375
1376 }
1377
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1381
1382 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1383 {
1384
1385 r20 = _mm256_mul_ps(rsq20,rinv20);
1386 r20 = _mm256_andnot_ps(dummy_mask,r20);
1387
1388 /* Compute parameters for interactions between i and j atoms */
1389 qq20 = _mm256_mul_ps(iq2,jq0);
1390
1391 /* EWALD ELECTROSTATICS */
1392
1393 /* Analytical PME correction */
1394 zeta2 = _mm256_mul_ps(beta2,rsq20);
1395 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1396 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1397 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1398 felec = _mm256_mul_ps(qq20,felec);
1399 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1400 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1401 velec = _mm256_sub_ps(rinv20,pmecorrV);
1402 velec = _mm256_mul_ps(qq20,velec);
1403
1404 d = _mm256_sub_ps(r20,rswitch);
1405 d = _mm256_max_ps(d,_mm256_setzero_ps());
1406 d2 = _mm256_mul_ps(d,d);
1407 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1408
1409 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1410
1411 /* Evaluate switch function */
1412 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1413 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1414 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1415
1416 fscal = felec;
1417
1418 fscal = _mm256_and_ps(fscal,cutoff_mask);
1419
1420 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1421
1422 /* Calculate temporary vectorial force */
1423 tx = _mm256_mul_ps(fscal,dx20);
1424 ty = _mm256_mul_ps(fscal,dy20);
1425 tz = _mm256_mul_ps(fscal,dz20);
1426
1427 /* Update vectorial force */
1428 fix2 = _mm256_add_ps(fix2,tx);
1429 fiy2 = _mm256_add_ps(fiy2,ty);
1430 fiz2 = _mm256_add_ps(fiz2,tz);
1431
1432 fjx0 = _mm256_add_ps(fjx0,tx);
1433 fjy0 = _mm256_add_ps(fjy0,ty);
1434 fjz0 = _mm256_add_ps(fjz0,tz);
1435
1436 }
1437
1438 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1439 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1440 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1441 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1442 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1443 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1444 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1445 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1446
1447 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1448
1449 /* Inner loop uses 321 flops */
1450 }
1451
1452 /* End of innermost loop */
1453
1454 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1455 f+i_coord_offset,fshift+i_shift_offset);
1456
1457 /* Increment number of inner iterations */
1458 inneriter += j_index_end - j_index_start;
1459
1460 /* Outer loop uses 18 flops */
1461 }
1462
1463 /* Increment number of outer iterations */
1464 outeriter += nri;
1465
1466 /* Update outer/inner flops */
1467
1468 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*321);
1469 }
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