2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr1;
73 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 real * vdwioffsetptr3;
77 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
79 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
80 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
81 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
82 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
83 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
84 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
85 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
86 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
87 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
88 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
89 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
90 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
91 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
92 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128i ewitab_lo,ewitab_hi;
97 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m256 dummy_mask,cutoff_mask;
101 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
102 __m256 one = _mm256_set1_ps(1.0);
103 __m256 two = _mm256_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
118 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
119 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
120 beta2 = _mm256_mul_ps(beta,beta);
121 beta3 = _mm256_mul_ps(beta,beta2);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
130 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
131 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
133 jq1 = _mm256_set1_ps(charge[inr+1]);
134 jq2 = _mm256_set1_ps(charge[inr+2]);
135 jq3 = _mm256_set1_ps(charge[inr+3]);
136 qq11 = _mm256_mul_ps(iq1,jq1);
137 qq12 = _mm256_mul_ps(iq1,jq2);
138 qq13 = _mm256_mul_ps(iq1,jq3);
139 qq21 = _mm256_mul_ps(iq2,jq1);
140 qq22 = _mm256_mul_ps(iq2,jq2);
141 qq23 = _mm256_mul_ps(iq2,jq3);
142 qq31 = _mm256_mul_ps(iq3,jq1);
143 qq32 = _mm256_mul_ps(iq3,jq2);
144 qq33 = _mm256_mul_ps(iq3,jq3);
146 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
147 rcutoff_scalar = fr->rcoulomb;
148 rcutoff = _mm256_set1_ps(rcutoff_scalar);
149 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
165 for(iidx=0;iidx<4*DIM;iidx++)
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm256_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);
188 fix1 = _mm256_setzero_ps();
189 fiy1 = _mm256_setzero_ps();
190 fiz1 = _mm256_setzero_ps();
191 fix2 = _mm256_setzero_ps();
192 fiy2 = _mm256_setzero_ps();
193 fiz2 = _mm256_setzero_ps();
194 fix3 = _mm256_setzero_ps();
195 fiy3 = _mm256_setzero_ps();
196 fiz3 = _mm256_setzero_ps();
198 /* Reset potential sums */
199 velecsum = _mm256_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
205 /* Get j neighbor index, and coordinate index */
214 j_coord_offsetA = DIM*jnrA;
215 j_coord_offsetB = DIM*jnrB;
216 j_coord_offsetC = DIM*jnrC;
217 j_coord_offsetD = DIM*jnrD;
218 j_coord_offsetE = DIM*jnrE;
219 j_coord_offsetF = DIM*jnrF;
220 j_coord_offsetG = DIM*jnrG;
221 j_coord_offsetH = DIM*jnrH;
223 /* load j atom coordinates */
224 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
225 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
226 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
227 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
228 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
230 /* Calculate displacement vector */
231 dx11 = _mm256_sub_ps(ix1,jx1);
232 dy11 = _mm256_sub_ps(iy1,jy1);
233 dz11 = _mm256_sub_ps(iz1,jz1);
234 dx12 = _mm256_sub_ps(ix1,jx2);
235 dy12 = _mm256_sub_ps(iy1,jy2);
236 dz12 = _mm256_sub_ps(iz1,jz2);
237 dx13 = _mm256_sub_ps(ix1,jx3);
238 dy13 = _mm256_sub_ps(iy1,jy3);
239 dz13 = _mm256_sub_ps(iz1,jz3);
240 dx21 = _mm256_sub_ps(ix2,jx1);
241 dy21 = _mm256_sub_ps(iy2,jy1);
242 dz21 = _mm256_sub_ps(iz2,jz1);
243 dx22 = _mm256_sub_ps(ix2,jx2);
244 dy22 = _mm256_sub_ps(iy2,jy2);
245 dz22 = _mm256_sub_ps(iz2,jz2);
246 dx23 = _mm256_sub_ps(ix2,jx3);
247 dy23 = _mm256_sub_ps(iy2,jy3);
248 dz23 = _mm256_sub_ps(iz2,jz3);
249 dx31 = _mm256_sub_ps(ix3,jx1);
250 dy31 = _mm256_sub_ps(iy3,jy1);
251 dz31 = _mm256_sub_ps(iz3,jz1);
252 dx32 = _mm256_sub_ps(ix3,jx2);
253 dy32 = _mm256_sub_ps(iy3,jy2);
254 dz32 = _mm256_sub_ps(iz3,jz2);
255 dx33 = _mm256_sub_ps(ix3,jx3);
256 dy33 = _mm256_sub_ps(iy3,jy3);
257 dz33 = _mm256_sub_ps(iz3,jz3);
259 /* Calculate squared distance and things based on it */
260 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
261 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
262 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
263 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
264 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
265 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
266 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
267 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
268 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
270 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
271 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
272 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
273 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
274 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
275 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
276 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
277 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
278 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
280 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
281 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
282 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
283 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
284 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
285 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
286 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
287 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
288 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
290 fjx1 = _mm256_setzero_ps();
291 fjy1 = _mm256_setzero_ps();
292 fjz1 = _mm256_setzero_ps();
293 fjx2 = _mm256_setzero_ps();
294 fjy2 = _mm256_setzero_ps();
295 fjz2 = _mm256_setzero_ps();
296 fjx3 = _mm256_setzero_ps();
297 fjy3 = _mm256_setzero_ps();
298 fjz3 = _mm256_setzero_ps();
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 if (gmx_mm256_any_lt(rsq11,rcutoff2))
307 r11 = _mm256_mul_ps(rsq11,rinv11);
309 /* EWALD ELECTROSTATICS */
311 /* Analytical PME correction */
312 zeta2 = _mm256_mul_ps(beta2,rsq11);
313 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
314 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
315 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
316 felec = _mm256_mul_ps(qq11,felec);
317 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
318 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
319 velec = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
320 velec = _mm256_mul_ps(qq11,velec);
322 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velec = _mm256_and_ps(velec,cutoff_mask);
326 velecsum = _mm256_add_ps(velecsum,velec);
330 fscal = _mm256_and_ps(fscal,cutoff_mask);
332 /* Calculate temporary vectorial force */
333 tx = _mm256_mul_ps(fscal,dx11);
334 ty = _mm256_mul_ps(fscal,dy11);
335 tz = _mm256_mul_ps(fscal,dz11);
337 /* Update vectorial force */
338 fix1 = _mm256_add_ps(fix1,tx);
339 fiy1 = _mm256_add_ps(fiy1,ty);
340 fiz1 = _mm256_add_ps(fiz1,tz);
342 fjx1 = _mm256_add_ps(fjx1,tx);
343 fjy1 = _mm256_add_ps(fjy1,ty);
344 fjz1 = _mm256_add_ps(fjz1,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 if (gmx_mm256_any_lt(rsq12,rcutoff2))
355 r12 = _mm256_mul_ps(rsq12,rinv12);
357 /* EWALD ELECTROSTATICS */
359 /* Analytical PME correction */
360 zeta2 = _mm256_mul_ps(beta2,rsq12);
361 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
362 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
363 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
364 felec = _mm256_mul_ps(qq12,felec);
365 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
366 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
367 velec = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
368 velec = _mm256_mul_ps(qq12,velec);
370 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm256_and_ps(velec,cutoff_mask);
374 velecsum = _mm256_add_ps(velecsum,velec);
378 fscal = _mm256_and_ps(fscal,cutoff_mask);
380 /* Calculate temporary vectorial force */
381 tx = _mm256_mul_ps(fscal,dx12);
382 ty = _mm256_mul_ps(fscal,dy12);
383 tz = _mm256_mul_ps(fscal,dz12);
385 /* Update vectorial force */
386 fix1 = _mm256_add_ps(fix1,tx);
387 fiy1 = _mm256_add_ps(fiy1,ty);
388 fiz1 = _mm256_add_ps(fiz1,tz);
390 fjx2 = _mm256_add_ps(fjx2,tx);
391 fjy2 = _mm256_add_ps(fjy2,ty);
392 fjz2 = _mm256_add_ps(fjz2,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm256_any_lt(rsq13,rcutoff2))
403 r13 = _mm256_mul_ps(rsq13,rinv13);
405 /* EWALD ELECTROSTATICS */
407 /* Analytical PME correction */
408 zeta2 = _mm256_mul_ps(beta2,rsq13);
409 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
410 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
411 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
412 felec = _mm256_mul_ps(qq13,felec);
413 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
414 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
415 velec = _mm256_sub_ps(_mm256_sub_ps(rinv13,sh_ewald),pmecorrV);
416 velec = _mm256_mul_ps(qq13,velec);
418 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _mm256_and_ps(velec,cutoff_mask);
422 velecsum = _mm256_add_ps(velecsum,velec);
426 fscal = _mm256_and_ps(fscal,cutoff_mask);
428 /* Calculate temporary vectorial force */
429 tx = _mm256_mul_ps(fscal,dx13);
430 ty = _mm256_mul_ps(fscal,dy13);
431 tz = _mm256_mul_ps(fscal,dz13);
433 /* Update vectorial force */
434 fix1 = _mm256_add_ps(fix1,tx);
435 fiy1 = _mm256_add_ps(fiy1,ty);
436 fiz1 = _mm256_add_ps(fiz1,tz);
438 fjx3 = _mm256_add_ps(fjx3,tx);
439 fjy3 = _mm256_add_ps(fjy3,ty);
440 fjz3 = _mm256_add_ps(fjz3,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 if (gmx_mm256_any_lt(rsq21,rcutoff2))
451 r21 = _mm256_mul_ps(rsq21,rinv21);
453 /* EWALD ELECTROSTATICS */
455 /* Analytical PME correction */
456 zeta2 = _mm256_mul_ps(beta2,rsq21);
457 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
458 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
459 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
460 felec = _mm256_mul_ps(qq21,felec);
461 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
462 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
463 velec = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
464 velec = _mm256_mul_ps(qq21,velec);
466 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velec = _mm256_and_ps(velec,cutoff_mask);
470 velecsum = _mm256_add_ps(velecsum,velec);
474 fscal = _mm256_and_ps(fscal,cutoff_mask);
476 /* Calculate temporary vectorial force */
477 tx = _mm256_mul_ps(fscal,dx21);
478 ty = _mm256_mul_ps(fscal,dy21);
479 tz = _mm256_mul_ps(fscal,dz21);
481 /* Update vectorial force */
482 fix2 = _mm256_add_ps(fix2,tx);
483 fiy2 = _mm256_add_ps(fiy2,ty);
484 fiz2 = _mm256_add_ps(fiz2,tz);
486 fjx1 = _mm256_add_ps(fjx1,tx);
487 fjy1 = _mm256_add_ps(fjy1,ty);
488 fjz1 = _mm256_add_ps(fjz1,tz);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 if (gmx_mm256_any_lt(rsq22,rcutoff2))
499 r22 = _mm256_mul_ps(rsq22,rinv22);
501 /* EWALD ELECTROSTATICS */
503 /* Analytical PME correction */
504 zeta2 = _mm256_mul_ps(beta2,rsq22);
505 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
506 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
507 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
508 felec = _mm256_mul_ps(qq22,felec);
509 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
510 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
511 velec = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
512 velec = _mm256_mul_ps(qq22,velec);
514 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm256_and_ps(velec,cutoff_mask);
518 velecsum = _mm256_add_ps(velecsum,velec);
522 fscal = _mm256_and_ps(fscal,cutoff_mask);
524 /* Calculate temporary vectorial force */
525 tx = _mm256_mul_ps(fscal,dx22);
526 ty = _mm256_mul_ps(fscal,dy22);
527 tz = _mm256_mul_ps(fscal,dz22);
529 /* Update vectorial force */
530 fix2 = _mm256_add_ps(fix2,tx);
531 fiy2 = _mm256_add_ps(fiy2,ty);
532 fiz2 = _mm256_add_ps(fiz2,tz);
534 fjx2 = _mm256_add_ps(fjx2,tx);
535 fjy2 = _mm256_add_ps(fjy2,ty);
536 fjz2 = _mm256_add_ps(fjz2,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm256_any_lt(rsq23,rcutoff2))
547 r23 = _mm256_mul_ps(rsq23,rinv23);
549 /* EWALD ELECTROSTATICS */
551 /* Analytical PME correction */
552 zeta2 = _mm256_mul_ps(beta2,rsq23);
553 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
554 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
555 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
556 felec = _mm256_mul_ps(qq23,felec);
557 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
558 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
559 velec = _mm256_sub_ps(_mm256_sub_ps(rinv23,sh_ewald),pmecorrV);
560 velec = _mm256_mul_ps(qq23,velec);
562 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm256_and_ps(velec,cutoff_mask);
566 velecsum = _mm256_add_ps(velecsum,velec);
570 fscal = _mm256_and_ps(fscal,cutoff_mask);
572 /* Calculate temporary vectorial force */
573 tx = _mm256_mul_ps(fscal,dx23);
574 ty = _mm256_mul_ps(fscal,dy23);
575 tz = _mm256_mul_ps(fscal,dz23);
577 /* Update vectorial force */
578 fix2 = _mm256_add_ps(fix2,tx);
579 fiy2 = _mm256_add_ps(fiy2,ty);
580 fiz2 = _mm256_add_ps(fiz2,tz);
582 fjx3 = _mm256_add_ps(fjx3,tx);
583 fjy3 = _mm256_add_ps(fjy3,ty);
584 fjz3 = _mm256_add_ps(fjz3,tz);
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 if (gmx_mm256_any_lt(rsq31,rcutoff2))
595 r31 = _mm256_mul_ps(rsq31,rinv31);
597 /* EWALD ELECTROSTATICS */
599 /* Analytical PME correction */
600 zeta2 = _mm256_mul_ps(beta2,rsq31);
601 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
602 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
603 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
604 felec = _mm256_mul_ps(qq31,felec);
605 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
606 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
607 velec = _mm256_sub_ps(_mm256_sub_ps(rinv31,sh_ewald),pmecorrV);
608 velec = _mm256_mul_ps(qq31,velec);
610 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm256_and_ps(velec,cutoff_mask);
614 velecsum = _mm256_add_ps(velecsum,velec);
618 fscal = _mm256_and_ps(fscal,cutoff_mask);
620 /* Calculate temporary vectorial force */
621 tx = _mm256_mul_ps(fscal,dx31);
622 ty = _mm256_mul_ps(fscal,dy31);
623 tz = _mm256_mul_ps(fscal,dz31);
625 /* Update vectorial force */
626 fix3 = _mm256_add_ps(fix3,tx);
627 fiy3 = _mm256_add_ps(fiy3,ty);
628 fiz3 = _mm256_add_ps(fiz3,tz);
630 fjx1 = _mm256_add_ps(fjx1,tx);
631 fjy1 = _mm256_add_ps(fjy1,ty);
632 fjz1 = _mm256_add_ps(fjz1,tz);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 if (gmx_mm256_any_lt(rsq32,rcutoff2))
643 r32 = _mm256_mul_ps(rsq32,rinv32);
645 /* EWALD ELECTROSTATICS */
647 /* Analytical PME correction */
648 zeta2 = _mm256_mul_ps(beta2,rsq32);
649 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
650 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
651 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
652 felec = _mm256_mul_ps(qq32,felec);
653 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
654 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
655 velec = _mm256_sub_ps(_mm256_sub_ps(rinv32,sh_ewald),pmecorrV);
656 velec = _mm256_mul_ps(qq32,velec);
658 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _mm256_and_ps(velec,cutoff_mask);
662 velecsum = _mm256_add_ps(velecsum,velec);
666 fscal = _mm256_and_ps(fscal,cutoff_mask);
668 /* Calculate temporary vectorial force */
669 tx = _mm256_mul_ps(fscal,dx32);
670 ty = _mm256_mul_ps(fscal,dy32);
671 tz = _mm256_mul_ps(fscal,dz32);
673 /* Update vectorial force */
674 fix3 = _mm256_add_ps(fix3,tx);
675 fiy3 = _mm256_add_ps(fiy3,ty);
676 fiz3 = _mm256_add_ps(fiz3,tz);
678 fjx2 = _mm256_add_ps(fjx2,tx);
679 fjy2 = _mm256_add_ps(fjy2,ty);
680 fjz2 = _mm256_add_ps(fjz2,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 if (gmx_mm256_any_lt(rsq33,rcutoff2))
691 r33 = _mm256_mul_ps(rsq33,rinv33);
693 /* EWALD ELECTROSTATICS */
695 /* Analytical PME correction */
696 zeta2 = _mm256_mul_ps(beta2,rsq33);
697 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
698 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
699 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
700 felec = _mm256_mul_ps(qq33,felec);
701 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
702 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
703 velec = _mm256_sub_ps(_mm256_sub_ps(rinv33,sh_ewald),pmecorrV);
704 velec = _mm256_mul_ps(qq33,velec);
706 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velec = _mm256_and_ps(velec,cutoff_mask);
710 velecsum = _mm256_add_ps(velecsum,velec);
714 fscal = _mm256_and_ps(fscal,cutoff_mask);
716 /* Calculate temporary vectorial force */
717 tx = _mm256_mul_ps(fscal,dx33);
718 ty = _mm256_mul_ps(fscal,dy33);
719 tz = _mm256_mul_ps(fscal,dz33);
721 /* Update vectorial force */
722 fix3 = _mm256_add_ps(fix3,tx);
723 fiy3 = _mm256_add_ps(fiy3,ty);
724 fiz3 = _mm256_add_ps(fiz3,tz);
726 fjx3 = _mm256_add_ps(fjx3,tx);
727 fjy3 = _mm256_add_ps(fjy3,ty);
728 fjz3 = _mm256_add_ps(fjz3,tz);
732 fjptrA = f+j_coord_offsetA;
733 fjptrB = f+j_coord_offsetB;
734 fjptrC = f+j_coord_offsetC;
735 fjptrD = f+j_coord_offsetD;
736 fjptrE = f+j_coord_offsetE;
737 fjptrF = f+j_coord_offsetF;
738 fjptrG = f+j_coord_offsetG;
739 fjptrH = f+j_coord_offsetH;
741 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
742 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
743 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
745 /* Inner loop uses 981 flops */
751 /* Get j neighbor index, and coordinate index */
752 jnrlistA = jjnr[jidx];
753 jnrlistB = jjnr[jidx+1];
754 jnrlistC = jjnr[jidx+2];
755 jnrlistD = jjnr[jidx+3];
756 jnrlistE = jjnr[jidx+4];
757 jnrlistF = jjnr[jidx+5];
758 jnrlistG = jjnr[jidx+6];
759 jnrlistH = jjnr[jidx+7];
760 /* Sign of each element will be negative for non-real atoms.
761 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
762 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
764 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
765 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
767 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
768 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
769 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
770 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
771 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
772 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
773 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
774 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
775 j_coord_offsetA = DIM*jnrA;
776 j_coord_offsetB = DIM*jnrB;
777 j_coord_offsetC = DIM*jnrC;
778 j_coord_offsetD = DIM*jnrD;
779 j_coord_offsetE = DIM*jnrE;
780 j_coord_offsetF = DIM*jnrF;
781 j_coord_offsetG = DIM*jnrG;
782 j_coord_offsetH = DIM*jnrH;
784 /* load j atom coordinates */
785 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
786 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
787 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
788 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
789 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
791 /* Calculate displacement vector */
792 dx11 = _mm256_sub_ps(ix1,jx1);
793 dy11 = _mm256_sub_ps(iy1,jy1);
794 dz11 = _mm256_sub_ps(iz1,jz1);
795 dx12 = _mm256_sub_ps(ix1,jx2);
796 dy12 = _mm256_sub_ps(iy1,jy2);
797 dz12 = _mm256_sub_ps(iz1,jz2);
798 dx13 = _mm256_sub_ps(ix1,jx3);
799 dy13 = _mm256_sub_ps(iy1,jy3);
800 dz13 = _mm256_sub_ps(iz1,jz3);
801 dx21 = _mm256_sub_ps(ix2,jx1);
802 dy21 = _mm256_sub_ps(iy2,jy1);
803 dz21 = _mm256_sub_ps(iz2,jz1);
804 dx22 = _mm256_sub_ps(ix2,jx2);
805 dy22 = _mm256_sub_ps(iy2,jy2);
806 dz22 = _mm256_sub_ps(iz2,jz2);
807 dx23 = _mm256_sub_ps(ix2,jx3);
808 dy23 = _mm256_sub_ps(iy2,jy3);
809 dz23 = _mm256_sub_ps(iz2,jz3);
810 dx31 = _mm256_sub_ps(ix3,jx1);
811 dy31 = _mm256_sub_ps(iy3,jy1);
812 dz31 = _mm256_sub_ps(iz3,jz1);
813 dx32 = _mm256_sub_ps(ix3,jx2);
814 dy32 = _mm256_sub_ps(iy3,jy2);
815 dz32 = _mm256_sub_ps(iz3,jz2);
816 dx33 = _mm256_sub_ps(ix3,jx3);
817 dy33 = _mm256_sub_ps(iy3,jy3);
818 dz33 = _mm256_sub_ps(iz3,jz3);
820 /* Calculate squared distance and things based on it */
821 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
822 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
823 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
824 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
825 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
826 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
827 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
828 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
829 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
831 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
832 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
833 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
834 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
835 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
836 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
837 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
838 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
839 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
841 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
842 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
843 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
844 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
845 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
846 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
847 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
848 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
849 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
851 fjx1 = _mm256_setzero_ps();
852 fjy1 = _mm256_setzero_ps();
853 fjz1 = _mm256_setzero_ps();
854 fjx2 = _mm256_setzero_ps();
855 fjy2 = _mm256_setzero_ps();
856 fjz2 = _mm256_setzero_ps();
857 fjx3 = _mm256_setzero_ps();
858 fjy3 = _mm256_setzero_ps();
859 fjz3 = _mm256_setzero_ps();
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 if (gmx_mm256_any_lt(rsq11,rcutoff2))
868 r11 = _mm256_mul_ps(rsq11,rinv11);
869 r11 = _mm256_andnot_ps(dummy_mask,r11);
871 /* EWALD ELECTROSTATICS */
873 /* Analytical PME correction */
874 zeta2 = _mm256_mul_ps(beta2,rsq11);
875 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
876 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
877 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
878 felec = _mm256_mul_ps(qq11,felec);
879 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
880 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
881 velec = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
882 velec = _mm256_mul_ps(qq11,velec);
884 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm256_and_ps(velec,cutoff_mask);
888 velec = _mm256_andnot_ps(dummy_mask,velec);
889 velecsum = _mm256_add_ps(velecsum,velec);
893 fscal = _mm256_and_ps(fscal,cutoff_mask);
895 fscal = _mm256_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm256_mul_ps(fscal,dx11);
899 ty = _mm256_mul_ps(fscal,dy11);
900 tz = _mm256_mul_ps(fscal,dz11);
902 /* Update vectorial force */
903 fix1 = _mm256_add_ps(fix1,tx);
904 fiy1 = _mm256_add_ps(fiy1,ty);
905 fiz1 = _mm256_add_ps(fiz1,tz);
907 fjx1 = _mm256_add_ps(fjx1,tx);
908 fjy1 = _mm256_add_ps(fjy1,ty);
909 fjz1 = _mm256_add_ps(fjz1,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm256_any_lt(rsq12,rcutoff2))
920 r12 = _mm256_mul_ps(rsq12,rinv12);
921 r12 = _mm256_andnot_ps(dummy_mask,r12);
923 /* EWALD ELECTROSTATICS */
925 /* Analytical PME correction */
926 zeta2 = _mm256_mul_ps(beta2,rsq12);
927 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
928 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
929 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
930 felec = _mm256_mul_ps(qq12,felec);
931 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
932 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
933 velec = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
934 velec = _mm256_mul_ps(qq12,velec);
936 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm256_and_ps(velec,cutoff_mask);
940 velec = _mm256_andnot_ps(dummy_mask,velec);
941 velecsum = _mm256_add_ps(velecsum,velec);
945 fscal = _mm256_and_ps(fscal,cutoff_mask);
947 fscal = _mm256_andnot_ps(dummy_mask,fscal);
949 /* Calculate temporary vectorial force */
950 tx = _mm256_mul_ps(fscal,dx12);
951 ty = _mm256_mul_ps(fscal,dy12);
952 tz = _mm256_mul_ps(fscal,dz12);
954 /* Update vectorial force */
955 fix1 = _mm256_add_ps(fix1,tx);
956 fiy1 = _mm256_add_ps(fiy1,ty);
957 fiz1 = _mm256_add_ps(fiz1,tz);
959 fjx2 = _mm256_add_ps(fjx2,tx);
960 fjy2 = _mm256_add_ps(fjy2,ty);
961 fjz2 = _mm256_add_ps(fjz2,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_mm256_any_lt(rsq13,rcutoff2))
972 r13 = _mm256_mul_ps(rsq13,rinv13);
973 r13 = _mm256_andnot_ps(dummy_mask,r13);
975 /* EWALD ELECTROSTATICS */
977 /* Analytical PME correction */
978 zeta2 = _mm256_mul_ps(beta2,rsq13);
979 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
980 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
981 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
982 felec = _mm256_mul_ps(qq13,felec);
983 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
984 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
985 velec = _mm256_sub_ps(_mm256_sub_ps(rinv13,sh_ewald),pmecorrV);
986 velec = _mm256_mul_ps(qq13,velec);
988 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm256_and_ps(velec,cutoff_mask);
992 velec = _mm256_andnot_ps(dummy_mask,velec);
993 velecsum = _mm256_add_ps(velecsum,velec);
997 fscal = _mm256_and_ps(fscal,cutoff_mask);
999 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1001 /* Calculate temporary vectorial force */
1002 tx = _mm256_mul_ps(fscal,dx13);
1003 ty = _mm256_mul_ps(fscal,dy13);
1004 tz = _mm256_mul_ps(fscal,dz13);
1006 /* Update vectorial force */
1007 fix1 = _mm256_add_ps(fix1,tx);
1008 fiy1 = _mm256_add_ps(fiy1,ty);
1009 fiz1 = _mm256_add_ps(fiz1,tz);
1011 fjx3 = _mm256_add_ps(fjx3,tx);
1012 fjy3 = _mm256_add_ps(fjy3,ty);
1013 fjz3 = _mm256_add_ps(fjz3,tz);
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1021 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1024 r21 = _mm256_mul_ps(rsq21,rinv21);
1025 r21 = _mm256_andnot_ps(dummy_mask,r21);
1027 /* EWALD ELECTROSTATICS */
1029 /* Analytical PME correction */
1030 zeta2 = _mm256_mul_ps(beta2,rsq21);
1031 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1032 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1033 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1034 felec = _mm256_mul_ps(qq21,felec);
1035 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1036 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1037 velec = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
1038 velec = _mm256_mul_ps(qq21,velec);
1040 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm256_and_ps(velec,cutoff_mask);
1044 velec = _mm256_andnot_ps(dummy_mask,velec);
1045 velecsum = _mm256_add_ps(velecsum,velec);
1049 fscal = _mm256_and_ps(fscal,cutoff_mask);
1051 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1053 /* Calculate temporary vectorial force */
1054 tx = _mm256_mul_ps(fscal,dx21);
1055 ty = _mm256_mul_ps(fscal,dy21);
1056 tz = _mm256_mul_ps(fscal,dz21);
1058 /* Update vectorial force */
1059 fix2 = _mm256_add_ps(fix2,tx);
1060 fiy2 = _mm256_add_ps(fiy2,ty);
1061 fiz2 = _mm256_add_ps(fiz2,tz);
1063 fjx1 = _mm256_add_ps(fjx1,tx);
1064 fjy1 = _mm256_add_ps(fjy1,ty);
1065 fjz1 = _mm256_add_ps(fjz1,tz);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1076 r22 = _mm256_mul_ps(rsq22,rinv22);
1077 r22 = _mm256_andnot_ps(dummy_mask,r22);
1079 /* EWALD ELECTROSTATICS */
1081 /* Analytical PME correction */
1082 zeta2 = _mm256_mul_ps(beta2,rsq22);
1083 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1084 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1085 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1086 felec = _mm256_mul_ps(qq22,felec);
1087 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1088 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1089 velec = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
1090 velec = _mm256_mul_ps(qq22,velec);
1092 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1094 /* Update potential sum for this i atom from the interaction with this j atom. */
1095 velec = _mm256_and_ps(velec,cutoff_mask);
1096 velec = _mm256_andnot_ps(dummy_mask,velec);
1097 velecsum = _mm256_add_ps(velecsum,velec);
1101 fscal = _mm256_and_ps(fscal,cutoff_mask);
1103 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1105 /* Calculate temporary vectorial force */
1106 tx = _mm256_mul_ps(fscal,dx22);
1107 ty = _mm256_mul_ps(fscal,dy22);
1108 tz = _mm256_mul_ps(fscal,dz22);
1110 /* Update vectorial force */
1111 fix2 = _mm256_add_ps(fix2,tx);
1112 fiy2 = _mm256_add_ps(fiy2,ty);
1113 fiz2 = _mm256_add_ps(fiz2,tz);
1115 fjx2 = _mm256_add_ps(fjx2,tx);
1116 fjy2 = _mm256_add_ps(fjy2,ty);
1117 fjz2 = _mm256_add_ps(fjz2,tz);
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1128 r23 = _mm256_mul_ps(rsq23,rinv23);
1129 r23 = _mm256_andnot_ps(dummy_mask,r23);
1131 /* EWALD ELECTROSTATICS */
1133 /* Analytical PME correction */
1134 zeta2 = _mm256_mul_ps(beta2,rsq23);
1135 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1136 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1137 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1138 felec = _mm256_mul_ps(qq23,felec);
1139 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1140 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1141 velec = _mm256_sub_ps(_mm256_sub_ps(rinv23,sh_ewald),pmecorrV);
1142 velec = _mm256_mul_ps(qq23,velec);
1144 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1146 /* Update potential sum for this i atom from the interaction with this j atom. */
1147 velec = _mm256_and_ps(velec,cutoff_mask);
1148 velec = _mm256_andnot_ps(dummy_mask,velec);
1149 velecsum = _mm256_add_ps(velecsum,velec);
1153 fscal = _mm256_and_ps(fscal,cutoff_mask);
1155 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1157 /* Calculate temporary vectorial force */
1158 tx = _mm256_mul_ps(fscal,dx23);
1159 ty = _mm256_mul_ps(fscal,dy23);
1160 tz = _mm256_mul_ps(fscal,dz23);
1162 /* Update vectorial force */
1163 fix2 = _mm256_add_ps(fix2,tx);
1164 fiy2 = _mm256_add_ps(fiy2,ty);
1165 fiz2 = _mm256_add_ps(fiz2,tz);
1167 fjx3 = _mm256_add_ps(fjx3,tx);
1168 fjy3 = _mm256_add_ps(fjy3,ty);
1169 fjz3 = _mm256_add_ps(fjz3,tz);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1180 r31 = _mm256_mul_ps(rsq31,rinv31);
1181 r31 = _mm256_andnot_ps(dummy_mask,r31);
1183 /* EWALD ELECTROSTATICS */
1185 /* Analytical PME correction */
1186 zeta2 = _mm256_mul_ps(beta2,rsq31);
1187 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1188 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1189 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1190 felec = _mm256_mul_ps(qq31,felec);
1191 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1192 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1193 velec = _mm256_sub_ps(_mm256_sub_ps(rinv31,sh_ewald),pmecorrV);
1194 velec = _mm256_mul_ps(qq31,velec);
1196 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1198 /* Update potential sum for this i atom from the interaction with this j atom. */
1199 velec = _mm256_and_ps(velec,cutoff_mask);
1200 velec = _mm256_andnot_ps(dummy_mask,velec);
1201 velecsum = _mm256_add_ps(velecsum,velec);
1205 fscal = _mm256_and_ps(fscal,cutoff_mask);
1207 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1209 /* Calculate temporary vectorial force */
1210 tx = _mm256_mul_ps(fscal,dx31);
1211 ty = _mm256_mul_ps(fscal,dy31);
1212 tz = _mm256_mul_ps(fscal,dz31);
1214 /* Update vectorial force */
1215 fix3 = _mm256_add_ps(fix3,tx);
1216 fiy3 = _mm256_add_ps(fiy3,ty);
1217 fiz3 = _mm256_add_ps(fiz3,tz);
1219 fjx1 = _mm256_add_ps(fjx1,tx);
1220 fjy1 = _mm256_add_ps(fjy1,ty);
1221 fjz1 = _mm256_add_ps(fjz1,tz);
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1232 r32 = _mm256_mul_ps(rsq32,rinv32);
1233 r32 = _mm256_andnot_ps(dummy_mask,r32);
1235 /* EWALD ELECTROSTATICS */
1237 /* Analytical PME correction */
1238 zeta2 = _mm256_mul_ps(beta2,rsq32);
1239 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1240 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1241 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1242 felec = _mm256_mul_ps(qq32,felec);
1243 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1244 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1245 velec = _mm256_sub_ps(_mm256_sub_ps(rinv32,sh_ewald),pmecorrV);
1246 velec = _mm256_mul_ps(qq32,velec);
1248 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1250 /* Update potential sum for this i atom from the interaction with this j atom. */
1251 velec = _mm256_and_ps(velec,cutoff_mask);
1252 velec = _mm256_andnot_ps(dummy_mask,velec);
1253 velecsum = _mm256_add_ps(velecsum,velec);
1257 fscal = _mm256_and_ps(fscal,cutoff_mask);
1259 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1261 /* Calculate temporary vectorial force */
1262 tx = _mm256_mul_ps(fscal,dx32);
1263 ty = _mm256_mul_ps(fscal,dy32);
1264 tz = _mm256_mul_ps(fscal,dz32);
1266 /* Update vectorial force */
1267 fix3 = _mm256_add_ps(fix3,tx);
1268 fiy3 = _mm256_add_ps(fiy3,ty);
1269 fiz3 = _mm256_add_ps(fiz3,tz);
1271 fjx2 = _mm256_add_ps(fjx2,tx);
1272 fjy2 = _mm256_add_ps(fjy2,ty);
1273 fjz2 = _mm256_add_ps(fjz2,tz);
1277 /**************************
1278 * CALCULATE INTERACTIONS *
1279 **************************/
1281 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1284 r33 = _mm256_mul_ps(rsq33,rinv33);
1285 r33 = _mm256_andnot_ps(dummy_mask,r33);
1287 /* EWALD ELECTROSTATICS */
1289 /* Analytical PME correction */
1290 zeta2 = _mm256_mul_ps(beta2,rsq33);
1291 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1292 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1293 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1294 felec = _mm256_mul_ps(qq33,felec);
1295 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1296 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1297 velec = _mm256_sub_ps(_mm256_sub_ps(rinv33,sh_ewald),pmecorrV);
1298 velec = _mm256_mul_ps(qq33,velec);
1300 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1302 /* Update potential sum for this i atom from the interaction with this j atom. */
1303 velec = _mm256_and_ps(velec,cutoff_mask);
1304 velec = _mm256_andnot_ps(dummy_mask,velec);
1305 velecsum = _mm256_add_ps(velecsum,velec);
1309 fscal = _mm256_and_ps(fscal,cutoff_mask);
1311 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1313 /* Calculate temporary vectorial force */
1314 tx = _mm256_mul_ps(fscal,dx33);
1315 ty = _mm256_mul_ps(fscal,dy33);
1316 tz = _mm256_mul_ps(fscal,dz33);
1318 /* Update vectorial force */
1319 fix3 = _mm256_add_ps(fix3,tx);
1320 fiy3 = _mm256_add_ps(fiy3,ty);
1321 fiz3 = _mm256_add_ps(fiz3,tz);
1323 fjx3 = _mm256_add_ps(fjx3,tx);
1324 fjy3 = _mm256_add_ps(fjy3,ty);
1325 fjz3 = _mm256_add_ps(fjz3,tz);
1329 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1330 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1331 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1332 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1333 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1334 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1335 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1336 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1338 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1339 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1340 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1342 /* Inner loop uses 990 flops */
1345 /* End of innermost loop */
1347 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1348 f+i_coord_offset+DIM,fshift+i_shift_offset);
1351 /* Update potential energies */
1352 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1354 /* Increment number of inner iterations */
1355 inneriter += j_index_end - j_index_start;
1357 /* Outer loop uses 19 flops */
1360 /* Increment number of outer iterations */
1363 /* Update outer/inner flops */
1365 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*990);
1368 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_single
1369 * Electrostatics interaction: Ewald
1370 * VdW interaction: None
1371 * Geometry: Water4-Water4
1372 * Calculate force/pot: Force
1375 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_single
1376 (t_nblist * gmx_restrict nlist,
1377 rvec * gmx_restrict xx,
1378 rvec * gmx_restrict ff,
1379 t_forcerec * gmx_restrict fr,
1380 t_mdatoms * gmx_restrict mdatoms,
1381 nb_kernel_data_t * gmx_restrict kernel_data,
1382 t_nrnb * gmx_restrict nrnb)
1384 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1385 * just 0 for non-waters.
1386 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1387 * jnr indices corresponding to data put in the four positions in the SIMD register.
1389 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1390 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1391 int jnrA,jnrB,jnrC,jnrD;
1392 int jnrE,jnrF,jnrG,jnrH;
1393 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1394 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1395 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1396 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1397 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1398 real rcutoff_scalar;
1399 real *shiftvec,*fshift,*x,*f;
1400 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1401 real scratch[4*DIM];
1402 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1403 real * vdwioffsetptr1;
1404 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1405 real * vdwioffsetptr2;
1406 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1407 real * vdwioffsetptr3;
1408 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1409 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1410 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1411 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1412 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1413 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1414 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1415 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1416 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1417 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1418 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1419 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1420 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1421 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1422 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1423 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1424 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1427 __m128i ewitab_lo,ewitab_hi;
1428 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1429 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1431 __m256 dummy_mask,cutoff_mask;
1432 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1433 __m256 one = _mm256_set1_ps(1.0);
1434 __m256 two = _mm256_set1_ps(2.0);
1440 jindex = nlist->jindex;
1442 shiftidx = nlist->shift;
1444 shiftvec = fr->shift_vec[0];
1445 fshift = fr->fshift[0];
1446 facel = _mm256_set1_ps(fr->epsfac);
1447 charge = mdatoms->chargeA;
1449 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1450 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
1451 beta2 = _mm256_mul_ps(beta,beta);
1452 beta3 = _mm256_mul_ps(beta,beta2);
1454 ewtab = fr->ic->tabq_coul_F;
1455 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1456 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1458 /* Setup water-specific parameters */
1459 inr = nlist->iinr[0];
1460 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1461 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1462 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1464 jq1 = _mm256_set1_ps(charge[inr+1]);
1465 jq2 = _mm256_set1_ps(charge[inr+2]);
1466 jq3 = _mm256_set1_ps(charge[inr+3]);
1467 qq11 = _mm256_mul_ps(iq1,jq1);
1468 qq12 = _mm256_mul_ps(iq1,jq2);
1469 qq13 = _mm256_mul_ps(iq1,jq3);
1470 qq21 = _mm256_mul_ps(iq2,jq1);
1471 qq22 = _mm256_mul_ps(iq2,jq2);
1472 qq23 = _mm256_mul_ps(iq2,jq3);
1473 qq31 = _mm256_mul_ps(iq3,jq1);
1474 qq32 = _mm256_mul_ps(iq3,jq2);
1475 qq33 = _mm256_mul_ps(iq3,jq3);
1477 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1478 rcutoff_scalar = fr->rcoulomb;
1479 rcutoff = _mm256_set1_ps(rcutoff_scalar);
1480 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
1482 /* Avoid stupid compiler warnings */
1483 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1484 j_coord_offsetA = 0;
1485 j_coord_offsetB = 0;
1486 j_coord_offsetC = 0;
1487 j_coord_offsetD = 0;
1488 j_coord_offsetE = 0;
1489 j_coord_offsetF = 0;
1490 j_coord_offsetG = 0;
1491 j_coord_offsetH = 0;
1496 for(iidx=0;iidx<4*DIM;iidx++)
1498 scratch[iidx] = 0.0;
1501 /* Start outer loop over neighborlists */
1502 for(iidx=0; iidx<nri; iidx++)
1504 /* Load shift vector for this list */
1505 i_shift_offset = DIM*shiftidx[iidx];
1507 /* Load limits for loop over neighbors */
1508 j_index_start = jindex[iidx];
1509 j_index_end = jindex[iidx+1];
1511 /* Get outer coordinate index */
1513 i_coord_offset = DIM*inr;
1515 /* Load i particle coords and add shift vector */
1516 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1517 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1519 fix1 = _mm256_setzero_ps();
1520 fiy1 = _mm256_setzero_ps();
1521 fiz1 = _mm256_setzero_ps();
1522 fix2 = _mm256_setzero_ps();
1523 fiy2 = _mm256_setzero_ps();
1524 fiz2 = _mm256_setzero_ps();
1525 fix3 = _mm256_setzero_ps();
1526 fiy3 = _mm256_setzero_ps();
1527 fiz3 = _mm256_setzero_ps();
1529 /* Start inner kernel loop */
1530 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1533 /* Get j neighbor index, and coordinate index */
1535 jnrB = jjnr[jidx+1];
1536 jnrC = jjnr[jidx+2];
1537 jnrD = jjnr[jidx+3];
1538 jnrE = jjnr[jidx+4];
1539 jnrF = jjnr[jidx+5];
1540 jnrG = jjnr[jidx+6];
1541 jnrH = jjnr[jidx+7];
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 j_coord_offsetE = DIM*jnrE;
1547 j_coord_offsetF = DIM*jnrF;
1548 j_coord_offsetG = DIM*jnrG;
1549 j_coord_offsetH = DIM*jnrH;
1551 /* load j atom coordinates */
1552 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1553 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1554 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1555 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1556 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1558 /* Calculate displacement vector */
1559 dx11 = _mm256_sub_ps(ix1,jx1);
1560 dy11 = _mm256_sub_ps(iy1,jy1);
1561 dz11 = _mm256_sub_ps(iz1,jz1);
1562 dx12 = _mm256_sub_ps(ix1,jx2);
1563 dy12 = _mm256_sub_ps(iy1,jy2);
1564 dz12 = _mm256_sub_ps(iz1,jz2);
1565 dx13 = _mm256_sub_ps(ix1,jx3);
1566 dy13 = _mm256_sub_ps(iy1,jy3);
1567 dz13 = _mm256_sub_ps(iz1,jz3);
1568 dx21 = _mm256_sub_ps(ix2,jx1);
1569 dy21 = _mm256_sub_ps(iy2,jy1);
1570 dz21 = _mm256_sub_ps(iz2,jz1);
1571 dx22 = _mm256_sub_ps(ix2,jx2);
1572 dy22 = _mm256_sub_ps(iy2,jy2);
1573 dz22 = _mm256_sub_ps(iz2,jz2);
1574 dx23 = _mm256_sub_ps(ix2,jx3);
1575 dy23 = _mm256_sub_ps(iy2,jy3);
1576 dz23 = _mm256_sub_ps(iz2,jz3);
1577 dx31 = _mm256_sub_ps(ix3,jx1);
1578 dy31 = _mm256_sub_ps(iy3,jy1);
1579 dz31 = _mm256_sub_ps(iz3,jz1);
1580 dx32 = _mm256_sub_ps(ix3,jx2);
1581 dy32 = _mm256_sub_ps(iy3,jy2);
1582 dz32 = _mm256_sub_ps(iz3,jz2);
1583 dx33 = _mm256_sub_ps(ix3,jx3);
1584 dy33 = _mm256_sub_ps(iy3,jy3);
1585 dz33 = _mm256_sub_ps(iz3,jz3);
1587 /* Calculate squared distance and things based on it */
1588 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1589 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1590 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1591 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1592 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1593 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1594 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1595 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1596 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1598 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1599 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1600 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1601 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1602 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1603 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1604 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1605 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1606 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1608 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1609 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1610 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1611 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1612 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1613 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1614 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1615 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1616 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1618 fjx1 = _mm256_setzero_ps();
1619 fjy1 = _mm256_setzero_ps();
1620 fjz1 = _mm256_setzero_ps();
1621 fjx2 = _mm256_setzero_ps();
1622 fjy2 = _mm256_setzero_ps();
1623 fjz2 = _mm256_setzero_ps();
1624 fjx3 = _mm256_setzero_ps();
1625 fjy3 = _mm256_setzero_ps();
1626 fjz3 = _mm256_setzero_ps();
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1635 r11 = _mm256_mul_ps(rsq11,rinv11);
1637 /* EWALD ELECTROSTATICS */
1639 /* Analytical PME correction */
1640 zeta2 = _mm256_mul_ps(beta2,rsq11);
1641 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1642 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1643 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1644 felec = _mm256_mul_ps(qq11,felec);
1646 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1650 fscal = _mm256_and_ps(fscal,cutoff_mask);
1652 /* Calculate temporary vectorial force */
1653 tx = _mm256_mul_ps(fscal,dx11);
1654 ty = _mm256_mul_ps(fscal,dy11);
1655 tz = _mm256_mul_ps(fscal,dz11);
1657 /* Update vectorial force */
1658 fix1 = _mm256_add_ps(fix1,tx);
1659 fiy1 = _mm256_add_ps(fiy1,ty);
1660 fiz1 = _mm256_add_ps(fiz1,tz);
1662 fjx1 = _mm256_add_ps(fjx1,tx);
1663 fjy1 = _mm256_add_ps(fjy1,ty);
1664 fjz1 = _mm256_add_ps(fjz1,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1675 r12 = _mm256_mul_ps(rsq12,rinv12);
1677 /* EWALD ELECTROSTATICS */
1679 /* Analytical PME correction */
1680 zeta2 = _mm256_mul_ps(beta2,rsq12);
1681 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1682 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1683 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1684 felec = _mm256_mul_ps(qq12,felec);
1686 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1690 fscal = _mm256_and_ps(fscal,cutoff_mask);
1692 /* Calculate temporary vectorial force */
1693 tx = _mm256_mul_ps(fscal,dx12);
1694 ty = _mm256_mul_ps(fscal,dy12);
1695 tz = _mm256_mul_ps(fscal,dz12);
1697 /* Update vectorial force */
1698 fix1 = _mm256_add_ps(fix1,tx);
1699 fiy1 = _mm256_add_ps(fiy1,ty);
1700 fiz1 = _mm256_add_ps(fiz1,tz);
1702 fjx2 = _mm256_add_ps(fjx2,tx);
1703 fjy2 = _mm256_add_ps(fjy2,ty);
1704 fjz2 = _mm256_add_ps(fjz2,tz);
1708 /**************************
1709 * CALCULATE INTERACTIONS *
1710 **************************/
1712 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1715 r13 = _mm256_mul_ps(rsq13,rinv13);
1717 /* EWALD ELECTROSTATICS */
1719 /* Analytical PME correction */
1720 zeta2 = _mm256_mul_ps(beta2,rsq13);
1721 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1722 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1723 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1724 felec = _mm256_mul_ps(qq13,felec);
1726 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1730 fscal = _mm256_and_ps(fscal,cutoff_mask);
1732 /* Calculate temporary vectorial force */
1733 tx = _mm256_mul_ps(fscal,dx13);
1734 ty = _mm256_mul_ps(fscal,dy13);
1735 tz = _mm256_mul_ps(fscal,dz13);
1737 /* Update vectorial force */
1738 fix1 = _mm256_add_ps(fix1,tx);
1739 fiy1 = _mm256_add_ps(fiy1,ty);
1740 fiz1 = _mm256_add_ps(fiz1,tz);
1742 fjx3 = _mm256_add_ps(fjx3,tx);
1743 fjy3 = _mm256_add_ps(fjy3,ty);
1744 fjz3 = _mm256_add_ps(fjz3,tz);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1755 r21 = _mm256_mul_ps(rsq21,rinv21);
1757 /* EWALD ELECTROSTATICS */
1759 /* Analytical PME correction */
1760 zeta2 = _mm256_mul_ps(beta2,rsq21);
1761 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1762 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1763 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1764 felec = _mm256_mul_ps(qq21,felec);
1766 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1770 fscal = _mm256_and_ps(fscal,cutoff_mask);
1772 /* Calculate temporary vectorial force */
1773 tx = _mm256_mul_ps(fscal,dx21);
1774 ty = _mm256_mul_ps(fscal,dy21);
1775 tz = _mm256_mul_ps(fscal,dz21);
1777 /* Update vectorial force */
1778 fix2 = _mm256_add_ps(fix2,tx);
1779 fiy2 = _mm256_add_ps(fiy2,ty);
1780 fiz2 = _mm256_add_ps(fiz2,tz);
1782 fjx1 = _mm256_add_ps(fjx1,tx);
1783 fjy1 = _mm256_add_ps(fjy1,ty);
1784 fjz1 = _mm256_add_ps(fjz1,tz);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1795 r22 = _mm256_mul_ps(rsq22,rinv22);
1797 /* EWALD ELECTROSTATICS */
1799 /* Analytical PME correction */
1800 zeta2 = _mm256_mul_ps(beta2,rsq22);
1801 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1802 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1803 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1804 felec = _mm256_mul_ps(qq22,felec);
1806 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1810 fscal = _mm256_and_ps(fscal,cutoff_mask);
1812 /* Calculate temporary vectorial force */
1813 tx = _mm256_mul_ps(fscal,dx22);
1814 ty = _mm256_mul_ps(fscal,dy22);
1815 tz = _mm256_mul_ps(fscal,dz22);
1817 /* Update vectorial force */
1818 fix2 = _mm256_add_ps(fix2,tx);
1819 fiy2 = _mm256_add_ps(fiy2,ty);
1820 fiz2 = _mm256_add_ps(fiz2,tz);
1822 fjx2 = _mm256_add_ps(fjx2,tx);
1823 fjy2 = _mm256_add_ps(fjy2,ty);
1824 fjz2 = _mm256_add_ps(fjz2,tz);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1835 r23 = _mm256_mul_ps(rsq23,rinv23);
1837 /* EWALD ELECTROSTATICS */
1839 /* Analytical PME correction */
1840 zeta2 = _mm256_mul_ps(beta2,rsq23);
1841 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1842 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1843 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1844 felec = _mm256_mul_ps(qq23,felec);
1846 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1850 fscal = _mm256_and_ps(fscal,cutoff_mask);
1852 /* Calculate temporary vectorial force */
1853 tx = _mm256_mul_ps(fscal,dx23);
1854 ty = _mm256_mul_ps(fscal,dy23);
1855 tz = _mm256_mul_ps(fscal,dz23);
1857 /* Update vectorial force */
1858 fix2 = _mm256_add_ps(fix2,tx);
1859 fiy2 = _mm256_add_ps(fiy2,ty);
1860 fiz2 = _mm256_add_ps(fiz2,tz);
1862 fjx3 = _mm256_add_ps(fjx3,tx);
1863 fjy3 = _mm256_add_ps(fjy3,ty);
1864 fjz3 = _mm256_add_ps(fjz3,tz);
1868 /**************************
1869 * CALCULATE INTERACTIONS *
1870 **************************/
1872 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1875 r31 = _mm256_mul_ps(rsq31,rinv31);
1877 /* EWALD ELECTROSTATICS */
1879 /* Analytical PME correction */
1880 zeta2 = _mm256_mul_ps(beta2,rsq31);
1881 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1882 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1883 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1884 felec = _mm256_mul_ps(qq31,felec);
1886 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1890 fscal = _mm256_and_ps(fscal,cutoff_mask);
1892 /* Calculate temporary vectorial force */
1893 tx = _mm256_mul_ps(fscal,dx31);
1894 ty = _mm256_mul_ps(fscal,dy31);
1895 tz = _mm256_mul_ps(fscal,dz31);
1897 /* Update vectorial force */
1898 fix3 = _mm256_add_ps(fix3,tx);
1899 fiy3 = _mm256_add_ps(fiy3,ty);
1900 fiz3 = _mm256_add_ps(fiz3,tz);
1902 fjx1 = _mm256_add_ps(fjx1,tx);
1903 fjy1 = _mm256_add_ps(fjy1,ty);
1904 fjz1 = _mm256_add_ps(fjz1,tz);
1908 /**************************
1909 * CALCULATE INTERACTIONS *
1910 **************************/
1912 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1915 r32 = _mm256_mul_ps(rsq32,rinv32);
1917 /* EWALD ELECTROSTATICS */
1919 /* Analytical PME correction */
1920 zeta2 = _mm256_mul_ps(beta2,rsq32);
1921 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1922 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1923 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1924 felec = _mm256_mul_ps(qq32,felec);
1926 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1930 fscal = _mm256_and_ps(fscal,cutoff_mask);
1932 /* Calculate temporary vectorial force */
1933 tx = _mm256_mul_ps(fscal,dx32);
1934 ty = _mm256_mul_ps(fscal,dy32);
1935 tz = _mm256_mul_ps(fscal,dz32);
1937 /* Update vectorial force */
1938 fix3 = _mm256_add_ps(fix3,tx);
1939 fiy3 = _mm256_add_ps(fiy3,ty);
1940 fiz3 = _mm256_add_ps(fiz3,tz);
1942 fjx2 = _mm256_add_ps(fjx2,tx);
1943 fjy2 = _mm256_add_ps(fjy2,ty);
1944 fjz2 = _mm256_add_ps(fjz2,tz);
1948 /**************************
1949 * CALCULATE INTERACTIONS *
1950 **************************/
1952 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1955 r33 = _mm256_mul_ps(rsq33,rinv33);
1957 /* EWALD ELECTROSTATICS */
1959 /* Analytical PME correction */
1960 zeta2 = _mm256_mul_ps(beta2,rsq33);
1961 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1962 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1963 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1964 felec = _mm256_mul_ps(qq33,felec);
1966 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1970 fscal = _mm256_and_ps(fscal,cutoff_mask);
1972 /* Calculate temporary vectorial force */
1973 tx = _mm256_mul_ps(fscal,dx33);
1974 ty = _mm256_mul_ps(fscal,dy33);
1975 tz = _mm256_mul_ps(fscal,dz33);
1977 /* Update vectorial force */
1978 fix3 = _mm256_add_ps(fix3,tx);
1979 fiy3 = _mm256_add_ps(fiy3,ty);
1980 fiz3 = _mm256_add_ps(fiz3,tz);
1982 fjx3 = _mm256_add_ps(fjx3,tx);
1983 fjy3 = _mm256_add_ps(fjy3,ty);
1984 fjz3 = _mm256_add_ps(fjz3,tz);
1988 fjptrA = f+j_coord_offsetA;
1989 fjptrB = f+j_coord_offsetB;
1990 fjptrC = f+j_coord_offsetC;
1991 fjptrD = f+j_coord_offsetD;
1992 fjptrE = f+j_coord_offsetE;
1993 fjptrF = f+j_coord_offsetF;
1994 fjptrG = f+j_coord_offsetG;
1995 fjptrH = f+j_coord_offsetH;
1997 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1998 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1999 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2001 /* Inner loop uses 531 flops */
2004 if(jidx<j_index_end)
2007 /* Get j neighbor index, and coordinate index */
2008 jnrlistA = jjnr[jidx];
2009 jnrlistB = jjnr[jidx+1];
2010 jnrlistC = jjnr[jidx+2];
2011 jnrlistD = jjnr[jidx+3];
2012 jnrlistE = jjnr[jidx+4];
2013 jnrlistF = jjnr[jidx+5];
2014 jnrlistG = jjnr[jidx+6];
2015 jnrlistH = jjnr[jidx+7];
2016 /* Sign of each element will be negative for non-real atoms.
2017 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2018 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2020 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2021 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2023 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2024 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2025 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2026 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2027 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2028 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2029 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2030 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2031 j_coord_offsetA = DIM*jnrA;
2032 j_coord_offsetB = DIM*jnrB;
2033 j_coord_offsetC = DIM*jnrC;
2034 j_coord_offsetD = DIM*jnrD;
2035 j_coord_offsetE = DIM*jnrE;
2036 j_coord_offsetF = DIM*jnrF;
2037 j_coord_offsetG = DIM*jnrG;
2038 j_coord_offsetH = DIM*jnrH;
2040 /* load j atom coordinates */
2041 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
2042 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2043 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
2044 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
2045 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2047 /* Calculate displacement vector */
2048 dx11 = _mm256_sub_ps(ix1,jx1);
2049 dy11 = _mm256_sub_ps(iy1,jy1);
2050 dz11 = _mm256_sub_ps(iz1,jz1);
2051 dx12 = _mm256_sub_ps(ix1,jx2);
2052 dy12 = _mm256_sub_ps(iy1,jy2);
2053 dz12 = _mm256_sub_ps(iz1,jz2);
2054 dx13 = _mm256_sub_ps(ix1,jx3);
2055 dy13 = _mm256_sub_ps(iy1,jy3);
2056 dz13 = _mm256_sub_ps(iz1,jz3);
2057 dx21 = _mm256_sub_ps(ix2,jx1);
2058 dy21 = _mm256_sub_ps(iy2,jy1);
2059 dz21 = _mm256_sub_ps(iz2,jz1);
2060 dx22 = _mm256_sub_ps(ix2,jx2);
2061 dy22 = _mm256_sub_ps(iy2,jy2);
2062 dz22 = _mm256_sub_ps(iz2,jz2);
2063 dx23 = _mm256_sub_ps(ix2,jx3);
2064 dy23 = _mm256_sub_ps(iy2,jy3);
2065 dz23 = _mm256_sub_ps(iz2,jz3);
2066 dx31 = _mm256_sub_ps(ix3,jx1);
2067 dy31 = _mm256_sub_ps(iy3,jy1);
2068 dz31 = _mm256_sub_ps(iz3,jz1);
2069 dx32 = _mm256_sub_ps(ix3,jx2);
2070 dy32 = _mm256_sub_ps(iy3,jy2);
2071 dz32 = _mm256_sub_ps(iz3,jz2);
2072 dx33 = _mm256_sub_ps(ix3,jx3);
2073 dy33 = _mm256_sub_ps(iy3,jy3);
2074 dz33 = _mm256_sub_ps(iz3,jz3);
2076 /* Calculate squared distance and things based on it */
2077 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2078 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2079 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2080 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2081 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2082 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2083 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2084 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2085 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2087 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2088 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2089 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2090 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2091 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2092 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2093 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2094 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2095 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2097 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2098 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2099 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
2100 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2101 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2102 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
2103 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
2104 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
2105 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
2107 fjx1 = _mm256_setzero_ps();
2108 fjy1 = _mm256_setzero_ps();
2109 fjz1 = _mm256_setzero_ps();
2110 fjx2 = _mm256_setzero_ps();
2111 fjy2 = _mm256_setzero_ps();
2112 fjz2 = _mm256_setzero_ps();
2113 fjx3 = _mm256_setzero_ps();
2114 fjy3 = _mm256_setzero_ps();
2115 fjz3 = _mm256_setzero_ps();
2117 /**************************
2118 * CALCULATE INTERACTIONS *
2119 **************************/
2121 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2124 r11 = _mm256_mul_ps(rsq11,rinv11);
2125 r11 = _mm256_andnot_ps(dummy_mask,r11);
2127 /* EWALD ELECTROSTATICS */
2129 /* Analytical PME correction */
2130 zeta2 = _mm256_mul_ps(beta2,rsq11);
2131 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2132 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2133 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2134 felec = _mm256_mul_ps(qq11,felec);
2136 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2140 fscal = _mm256_and_ps(fscal,cutoff_mask);
2142 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2144 /* Calculate temporary vectorial force */
2145 tx = _mm256_mul_ps(fscal,dx11);
2146 ty = _mm256_mul_ps(fscal,dy11);
2147 tz = _mm256_mul_ps(fscal,dz11);
2149 /* Update vectorial force */
2150 fix1 = _mm256_add_ps(fix1,tx);
2151 fiy1 = _mm256_add_ps(fiy1,ty);
2152 fiz1 = _mm256_add_ps(fiz1,tz);
2154 fjx1 = _mm256_add_ps(fjx1,tx);
2155 fjy1 = _mm256_add_ps(fjy1,ty);
2156 fjz1 = _mm256_add_ps(fjz1,tz);
2160 /**************************
2161 * CALCULATE INTERACTIONS *
2162 **************************/
2164 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2167 r12 = _mm256_mul_ps(rsq12,rinv12);
2168 r12 = _mm256_andnot_ps(dummy_mask,r12);
2170 /* EWALD ELECTROSTATICS */
2172 /* Analytical PME correction */
2173 zeta2 = _mm256_mul_ps(beta2,rsq12);
2174 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2175 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2176 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2177 felec = _mm256_mul_ps(qq12,felec);
2179 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2183 fscal = _mm256_and_ps(fscal,cutoff_mask);
2185 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2187 /* Calculate temporary vectorial force */
2188 tx = _mm256_mul_ps(fscal,dx12);
2189 ty = _mm256_mul_ps(fscal,dy12);
2190 tz = _mm256_mul_ps(fscal,dz12);
2192 /* Update vectorial force */
2193 fix1 = _mm256_add_ps(fix1,tx);
2194 fiy1 = _mm256_add_ps(fiy1,ty);
2195 fiz1 = _mm256_add_ps(fiz1,tz);
2197 fjx2 = _mm256_add_ps(fjx2,tx);
2198 fjy2 = _mm256_add_ps(fjy2,ty);
2199 fjz2 = _mm256_add_ps(fjz2,tz);
2203 /**************************
2204 * CALCULATE INTERACTIONS *
2205 **************************/
2207 if (gmx_mm256_any_lt(rsq13,rcutoff2))
2210 r13 = _mm256_mul_ps(rsq13,rinv13);
2211 r13 = _mm256_andnot_ps(dummy_mask,r13);
2213 /* EWALD ELECTROSTATICS */
2215 /* Analytical PME correction */
2216 zeta2 = _mm256_mul_ps(beta2,rsq13);
2217 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
2218 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2219 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2220 felec = _mm256_mul_ps(qq13,felec);
2222 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
2226 fscal = _mm256_and_ps(fscal,cutoff_mask);
2228 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2230 /* Calculate temporary vectorial force */
2231 tx = _mm256_mul_ps(fscal,dx13);
2232 ty = _mm256_mul_ps(fscal,dy13);
2233 tz = _mm256_mul_ps(fscal,dz13);
2235 /* Update vectorial force */
2236 fix1 = _mm256_add_ps(fix1,tx);
2237 fiy1 = _mm256_add_ps(fiy1,ty);
2238 fiz1 = _mm256_add_ps(fiz1,tz);
2240 fjx3 = _mm256_add_ps(fjx3,tx);
2241 fjy3 = _mm256_add_ps(fjy3,ty);
2242 fjz3 = _mm256_add_ps(fjz3,tz);
2246 /**************************
2247 * CALCULATE INTERACTIONS *
2248 **************************/
2250 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2253 r21 = _mm256_mul_ps(rsq21,rinv21);
2254 r21 = _mm256_andnot_ps(dummy_mask,r21);
2256 /* EWALD ELECTROSTATICS */
2258 /* Analytical PME correction */
2259 zeta2 = _mm256_mul_ps(beta2,rsq21);
2260 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2261 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2262 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2263 felec = _mm256_mul_ps(qq21,felec);
2265 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2269 fscal = _mm256_and_ps(fscal,cutoff_mask);
2271 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2273 /* Calculate temporary vectorial force */
2274 tx = _mm256_mul_ps(fscal,dx21);
2275 ty = _mm256_mul_ps(fscal,dy21);
2276 tz = _mm256_mul_ps(fscal,dz21);
2278 /* Update vectorial force */
2279 fix2 = _mm256_add_ps(fix2,tx);
2280 fiy2 = _mm256_add_ps(fiy2,ty);
2281 fiz2 = _mm256_add_ps(fiz2,tz);
2283 fjx1 = _mm256_add_ps(fjx1,tx);
2284 fjy1 = _mm256_add_ps(fjy1,ty);
2285 fjz1 = _mm256_add_ps(fjz1,tz);
2289 /**************************
2290 * CALCULATE INTERACTIONS *
2291 **************************/
2293 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2296 r22 = _mm256_mul_ps(rsq22,rinv22);
2297 r22 = _mm256_andnot_ps(dummy_mask,r22);
2299 /* EWALD ELECTROSTATICS */
2301 /* Analytical PME correction */
2302 zeta2 = _mm256_mul_ps(beta2,rsq22);
2303 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2304 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2305 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2306 felec = _mm256_mul_ps(qq22,felec);
2308 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2312 fscal = _mm256_and_ps(fscal,cutoff_mask);
2314 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2316 /* Calculate temporary vectorial force */
2317 tx = _mm256_mul_ps(fscal,dx22);
2318 ty = _mm256_mul_ps(fscal,dy22);
2319 tz = _mm256_mul_ps(fscal,dz22);
2321 /* Update vectorial force */
2322 fix2 = _mm256_add_ps(fix2,tx);
2323 fiy2 = _mm256_add_ps(fiy2,ty);
2324 fiz2 = _mm256_add_ps(fiz2,tz);
2326 fjx2 = _mm256_add_ps(fjx2,tx);
2327 fjy2 = _mm256_add_ps(fjy2,ty);
2328 fjz2 = _mm256_add_ps(fjz2,tz);
2332 /**************************
2333 * CALCULATE INTERACTIONS *
2334 **************************/
2336 if (gmx_mm256_any_lt(rsq23,rcutoff2))
2339 r23 = _mm256_mul_ps(rsq23,rinv23);
2340 r23 = _mm256_andnot_ps(dummy_mask,r23);
2342 /* EWALD ELECTROSTATICS */
2344 /* Analytical PME correction */
2345 zeta2 = _mm256_mul_ps(beta2,rsq23);
2346 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2347 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2348 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2349 felec = _mm256_mul_ps(qq23,felec);
2351 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2355 fscal = _mm256_and_ps(fscal,cutoff_mask);
2357 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2359 /* Calculate temporary vectorial force */
2360 tx = _mm256_mul_ps(fscal,dx23);
2361 ty = _mm256_mul_ps(fscal,dy23);
2362 tz = _mm256_mul_ps(fscal,dz23);
2364 /* Update vectorial force */
2365 fix2 = _mm256_add_ps(fix2,tx);
2366 fiy2 = _mm256_add_ps(fiy2,ty);
2367 fiz2 = _mm256_add_ps(fiz2,tz);
2369 fjx3 = _mm256_add_ps(fjx3,tx);
2370 fjy3 = _mm256_add_ps(fjy3,ty);
2371 fjz3 = _mm256_add_ps(fjz3,tz);
2375 /**************************
2376 * CALCULATE INTERACTIONS *
2377 **************************/
2379 if (gmx_mm256_any_lt(rsq31,rcutoff2))
2382 r31 = _mm256_mul_ps(rsq31,rinv31);
2383 r31 = _mm256_andnot_ps(dummy_mask,r31);
2385 /* EWALD ELECTROSTATICS */
2387 /* Analytical PME correction */
2388 zeta2 = _mm256_mul_ps(beta2,rsq31);
2389 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2390 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2391 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2392 felec = _mm256_mul_ps(qq31,felec);
2394 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2398 fscal = _mm256_and_ps(fscal,cutoff_mask);
2400 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2402 /* Calculate temporary vectorial force */
2403 tx = _mm256_mul_ps(fscal,dx31);
2404 ty = _mm256_mul_ps(fscal,dy31);
2405 tz = _mm256_mul_ps(fscal,dz31);
2407 /* Update vectorial force */
2408 fix3 = _mm256_add_ps(fix3,tx);
2409 fiy3 = _mm256_add_ps(fiy3,ty);
2410 fiz3 = _mm256_add_ps(fiz3,tz);
2412 fjx1 = _mm256_add_ps(fjx1,tx);
2413 fjy1 = _mm256_add_ps(fjy1,ty);
2414 fjz1 = _mm256_add_ps(fjz1,tz);
2418 /**************************
2419 * CALCULATE INTERACTIONS *
2420 **************************/
2422 if (gmx_mm256_any_lt(rsq32,rcutoff2))
2425 r32 = _mm256_mul_ps(rsq32,rinv32);
2426 r32 = _mm256_andnot_ps(dummy_mask,r32);
2428 /* EWALD ELECTROSTATICS */
2430 /* Analytical PME correction */
2431 zeta2 = _mm256_mul_ps(beta2,rsq32);
2432 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2433 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2434 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2435 felec = _mm256_mul_ps(qq32,felec);
2437 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2441 fscal = _mm256_and_ps(fscal,cutoff_mask);
2443 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2445 /* Calculate temporary vectorial force */
2446 tx = _mm256_mul_ps(fscal,dx32);
2447 ty = _mm256_mul_ps(fscal,dy32);
2448 tz = _mm256_mul_ps(fscal,dz32);
2450 /* Update vectorial force */
2451 fix3 = _mm256_add_ps(fix3,tx);
2452 fiy3 = _mm256_add_ps(fiy3,ty);
2453 fiz3 = _mm256_add_ps(fiz3,tz);
2455 fjx2 = _mm256_add_ps(fjx2,tx);
2456 fjy2 = _mm256_add_ps(fjy2,ty);
2457 fjz2 = _mm256_add_ps(fjz2,tz);
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2465 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2468 r33 = _mm256_mul_ps(rsq33,rinv33);
2469 r33 = _mm256_andnot_ps(dummy_mask,r33);
2471 /* EWALD ELECTROSTATICS */
2473 /* Analytical PME correction */
2474 zeta2 = _mm256_mul_ps(beta2,rsq33);
2475 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2476 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2477 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2478 felec = _mm256_mul_ps(qq33,felec);
2480 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2484 fscal = _mm256_and_ps(fscal,cutoff_mask);
2486 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2488 /* Calculate temporary vectorial force */
2489 tx = _mm256_mul_ps(fscal,dx33);
2490 ty = _mm256_mul_ps(fscal,dy33);
2491 tz = _mm256_mul_ps(fscal,dz33);
2493 /* Update vectorial force */
2494 fix3 = _mm256_add_ps(fix3,tx);
2495 fiy3 = _mm256_add_ps(fiy3,ty);
2496 fiz3 = _mm256_add_ps(fiz3,tz);
2498 fjx3 = _mm256_add_ps(fjx3,tx);
2499 fjy3 = _mm256_add_ps(fjy3,ty);
2500 fjz3 = _mm256_add_ps(fjz3,tz);
2504 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2505 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2506 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2507 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2508 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2509 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2510 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2511 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2513 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2514 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2515 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2517 /* Inner loop uses 540 flops */
2520 /* End of innermost loop */
2522 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2523 f+i_coord_offset+DIM,fshift+i_shift_offset);
2525 /* Increment number of inner iterations */
2526 inneriter += j_index_end - j_index_start;
2528 /* Outer loop uses 18 flops */
2531 /* Increment number of outer iterations */
2534 /* Update outer/inner flops */
2536 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*540);