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_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_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 * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
83 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
84 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
85 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
86 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
87 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
88 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
90 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
91 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
92 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
93 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
94 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
95 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
96 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
97 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
98 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
105 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
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);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm256_set1_ps(fr->ic->k_rf);
124 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm256_set1_ps(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
133 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
134 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
135 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
137 jq1 = _mm256_set1_ps(charge[inr+1]);
138 jq2 = _mm256_set1_ps(charge[inr+2]);
139 jq3 = _mm256_set1_ps(charge[inr+3]);
140 vdwjidx0A = 2*vdwtype[inr+0];
141 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
142 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
143 qq11 = _mm256_mul_ps(iq1,jq1);
144 qq12 = _mm256_mul_ps(iq1,jq2);
145 qq13 = _mm256_mul_ps(iq1,jq3);
146 qq21 = _mm256_mul_ps(iq2,jq1);
147 qq22 = _mm256_mul_ps(iq2,jq2);
148 qq23 = _mm256_mul_ps(iq2,jq3);
149 qq31 = _mm256_mul_ps(iq3,jq1);
150 qq32 = _mm256_mul_ps(iq3,jq2);
151 qq33 = _mm256_mul_ps(iq3,jq3);
153 /* Avoid stupid compiler warnings */
154 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
167 for(iidx=0;iidx<4*DIM;iidx++)
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
190 fix0 = _mm256_setzero_ps();
191 fiy0 = _mm256_setzero_ps();
192 fiz0 = _mm256_setzero_ps();
193 fix1 = _mm256_setzero_ps();
194 fiy1 = _mm256_setzero_ps();
195 fiz1 = _mm256_setzero_ps();
196 fix2 = _mm256_setzero_ps();
197 fiy2 = _mm256_setzero_ps();
198 fiz2 = _mm256_setzero_ps();
199 fix3 = _mm256_setzero_ps();
200 fiy3 = _mm256_setzero_ps();
201 fiz3 = _mm256_setzero_ps();
203 /* Reset potential sums */
204 velecsum = _mm256_setzero_ps();
205 vvdwsum = _mm256_setzero_ps();
207 /* Start inner kernel loop */
208 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
211 /* Get j neighbor index, and coordinate index */
220 j_coord_offsetA = DIM*jnrA;
221 j_coord_offsetB = DIM*jnrB;
222 j_coord_offsetC = DIM*jnrC;
223 j_coord_offsetD = DIM*jnrD;
224 j_coord_offsetE = DIM*jnrE;
225 j_coord_offsetF = DIM*jnrF;
226 j_coord_offsetG = DIM*jnrG;
227 j_coord_offsetH = DIM*jnrH;
229 /* load j atom coordinates */
230 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
231 x+j_coord_offsetC,x+j_coord_offsetD,
232 x+j_coord_offsetE,x+j_coord_offsetF,
233 x+j_coord_offsetG,x+j_coord_offsetH,
234 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
235 &jy2,&jz2,&jx3,&jy3,&jz3);
237 /* Calculate displacement vector */
238 dx00 = _mm256_sub_ps(ix0,jx0);
239 dy00 = _mm256_sub_ps(iy0,jy0);
240 dz00 = _mm256_sub_ps(iz0,jz0);
241 dx11 = _mm256_sub_ps(ix1,jx1);
242 dy11 = _mm256_sub_ps(iy1,jy1);
243 dz11 = _mm256_sub_ps(iz1,jz1);
244 dx12 = _mm256_sub_ps(ix1,jx2);
245 dy12 = _mm256_sub_ps(iy1,jy2);
246 dz12 = _mm256_sub_ps(iz1,jz2);
247 dx13 = _mm256_sub_ps(ix1,jx3);
248 dy13 = _mm256_sub_ps(iy1,jy3);
249 dz13 = _mm256_sub_ps(iz1,jz3);
250 dx21 = _mm256_sub_ps(ix2,jx1);
251 dy21 = _mm256_sub_ps(iy2,jy1);
252 dz21 = _mm256_sub_ps(iz2,jz1);
253 dx22 = _mm256_sub_ps(ix2,jx2);
254 dy22 = _mm256_sub_ps(iy2,jy2);
255 dz22 = _mm256_sub_ps(iz2,jz2);
256 dx23 = _mm256_sub_ps(ix2,jx3);
257 dy23 = _mm256_sub_ps(iy2,jy3);
258 dz23 = _mm256_sub_ps(iz2,jz3);
259 dx31 = _mm256_sub_ps(ix3,jx1);
260 dy31 = _mm256_sub_ps(iy3,jy1);
261 dz31 = _mm256_sub_ps(iz3,jz1);
262 dx32 = _mm256_sub_ps(ix3,jx2);
263 dy32 = _mm256_sub_ps(iy3,jy2);
264 dz32 = _mm256_sub_ps(iz3,jz2);
265 dx33 = _mm256_sub_ps(ix3,jx3);
266 dy33 = _mm256_sub_ps(iy3,jy3);
267 dz33 = _mm256_sub_ps(iz3,jz3);
269 /* Calculate squared distance and things based on it */
270 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
271 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
272 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
273 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
274 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
275 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
276 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
277 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
278 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
279 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
281 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
282 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
283 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
284 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
285 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
286 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
287 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
288 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
289 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
291 rinvsq00 = gmx_mm256_inv_ps(rsq00);
292 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
293 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
294 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
295 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
296 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
297 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
298 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
299 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
300 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
302 fjx0 = _mm256_setzero_ps();
303 fjy0 = _mm256_setzero_ps();
304 fjz0 = _mm256_setzero_ps();
305 fjx1 = _mm256_setzero_ps();
306 fjy1 = _mm256_setzero_ps();
307 fjz1 = _mm256_setzero_ps();
308 fjx2 = _mm256_setzero_ps();
309 fjy2 = _mm256_setzero_ps();
310 fjz2 = _mm256_setzero_ps();
311 fjx3 = _mm256_setzero_ps();
312 fjy3 = _mm256_setzero_ps();
313 fjz3 = _mm256_setzero_ps();
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 /* LENNARD-JONES DISPERSION/REPULSION */
321 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
322 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
323 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
324 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
325 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
332 /* Calculate temporary vectorial force */
333 tx = _mm256_mul_ps(fscal,dx00);
334 ty = _mm256_mul_ps(fscal,dy00);
335 tz = _mm256_mul_ps(fscal,dz00);
337 /* Update vectorial force */
338 fix0 = _mm256_add_ps(fix0,tx);
339 fiy0 = _mm256_add_ps(fiy0,ty);
340 fiz0 = _mm256_add_ps(fiz0,tz);
342 fjx0 = _mm256_add_ps(fjx0,tx);
343 fjy0 = _mm256_add_ps(fjy0,ty);
344 fjz0 = _mm256_add_ps(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
352 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm256_add_ps(velecsum,velec);
359 /* Calculate temporary vectorial force */
360 tx = _mm256_mul_ps(fscal,dx11);
361 ty = _mm256_mul_ps(fscal,dy11);
362 tz = _mm256_mul_ps(fscal,dz11);
364 /* Update vectorial force */
365 fix1 = _mm256_add_ps(fix1,tx);
366 fiy1 = _mm256_add_ps(fiy1,ty);
367 fiz1 = _mm256_add_ps(fiz1,tz);
369 fjx1 = _mm256_add_ps(fjx1,tx);
370 fjy1 = _mm256_add_ps(fjy1,ty);
371 fjz1 = _mm256_add_ps(fjz1,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* REACTION-FIELD ELECTROSTATICS */
378 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
379 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm256_add_ps(velecsum,velec);
386 /* Calculate temporary vectorial force */
387 tx = _mm256_mul_ps(fscal,dx12);
388 ty = _mm256_mul_ps(fscal,dy12);
389 tz = _mm256_mul_ps(fscal,dz12);
391 /* Update vectorial force */
392 fix1 = _mm256_add_ps(fix1,tx);
393 fiy1 = _mm256_add_ps(fiy1,ty);
394 fiz1 = _mm256_add_ps(fiz1,tz);
396 fjx2 = _mm256_add_ps(fjx2,tx);
397 fjy2 = _mm256_add_ps(fjy2,ty);
398 fjz2 = _mm256_add_ps(fjz2,tz);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 /* REACTION-FIELD ELECTROSTATICS */
405 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
406 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velecsum = _mm256_add_ps(velecsum,velec);
413 /* Calculate temporary vectorial force */
414 tx = _mm256_mul_ps(fscal,dx13);
415 ty = _mm256_mul_ps(fscal,dy13);
416 tz = _mm256_mul_ps(fscal,dz13);
418 /* Update vectorial force */
419 fix1 = _mm256_add_ps(fix1,tx);
420 fiy1 = _mm256_add_ps(fiy1,ty);
421 fiz1 = _mm256_add_ps(fiz1,tz);
423 fjx3 = _mm256_add_ps(fjx3,tx);
424 fjy3 = _mm256_add_ps(fjy3,ty);
425 fjz3 = _mm256_add_ps(fjz3,tz);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 /* REACTION-FIELD ELECTROSTATICS */
432 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
433 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm256_add_ps(velecsum,velec);
440 /* Calculate temporary vectorial force */
441 tx = _mm256_mul_ps(fscal,dx21);
442 ty = _mm256_mul_ps(fscal,dy21);
443 tz = _mm256_mul_ps(fscal,dz21);
445 /* Update vectorial force */
446 fix2 = _mm256_add_ps(fix2,tx);
447 fiy2 = _mm256_add_ps(fiy2,ty);
448 fiz2 = _mm256_add_ps(fiz2,tz);
450 fjx1 = _mm256_add_ps(fjx1,tx);
451 fjy1 = _mm256_add_ps(fjy1,ty);
452 fjz1 = _mm256_add_ps(fjz1,tz);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 /* REACTION-FIELD ELECTROSTATICS */
459 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
460 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velecsum = _mm256_add_ps(velecsum,velec);
467 /* Calculate temporary vectorial force */
468 tx = _mm256_mul_ps(fscal,dx22);
469 ty = _mm256_mul_ps(fscal,dy22);
470 tz = _mm256_mul_ps(fscal,dz22);
472 /* Update vectorial force */
473 fix2 = _mm256_add_ps(fix2,tx);
474 fiy2 = _mm256_add_ps(fiy2,ty);
475 fiz2 = _mm256_add_ps(fiz2,tz);
477 fjx2 = _mm256_add_ps(fjx2,tx);
478 fjy2 = _mm256_add_ps(fjy2,ty);
479 fjz2 = _mm256_add_ps(fjz2,tz);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 /* REACTION-FIELD ELECTROSTATICS */
486 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
487 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velecsum = _mm256_add_ps(velecsum,velec);
494 /* Calculate temporary vectorial force */
495 tx = _mm256_mul_ps(fscal,dx23);
496 ty = _mm256_mul_ps(fscal,dy23);
497 tz = _mm256_mul_ps(fscal,dz23);
499 /* Update vectorial force */
500 fix2 = _mm256_add_ps(fix2,tx);
501 fiy2 = _mm256_add_ps(fiy2,ty);
502 fiz2 = _mm256_add_ps(fiz2,tz);
504 fjx3 = _mm256_add_ps(fjx3,tx);
505 fjy3 = _mm256_add_ps(fjy3,ty);
506 fjz3 = _mm256_add_ps(fjz3,tz);
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 /* REACTION-FIELD ELECTROSTATICS */
513 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
514 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velecsum = _mm256_add_ps(velecsum,velec);
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_ps(fscal,dx31);
523 ty = _mm256_mul_ps(fscal,dy31);
524 tz = _mm256_mul_ps(fscal,dz31);
526 /* Update vectorial force */
527 fix3 = _mm256_add_ps(fix3,tx);
528 fiy3 = _mm256_add_ps(fiy3,ty);
529 fiz3 = _mm256_add_ps(fiz3,tz);
531 fjx1 = _mm256_add_ps(fjx1,tx);
532 fjy1 = _mm256_add_ps(fjy1,ty);
533 fjz1 = _mm256_add_ps(fjz1,tz);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 /* REACTION-FIELD ELECTROSTATICS */
540 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
541 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velecsum = _mm256_add_ps(velecsum,velec);
548 /* Calculate temporary vectorial force */
549 tx = _mm256_mul_ps(fscal,dx32);
550 ty = _mm256_mul_ps(fscal,dy32);
551 tz = _mm256_mul_ps(fscal,dz32);
553 /* Update vectorial force */
554 fix3 = _mm256_add_ps(fix3,tx);
555 fiy3 = _mm256_add_ps(fiy3,ty);
556 fiz3 = _mm256_add_ps(fiz3,tz);
558 fjx2 = _mm256_add_ps(fjx2,tx);
559 fjy2 = _mm256_add_ps(fjy2,ty);
560 fjz2 = _mm256_add_ps(fjz2,tz);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 /* REACTION-FIELD ELECTROSTATICS */
567 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
568 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velecsum = _mm256_add_ps(velecsum,velec);
575 /* Calculate temporary vectorial force */
576 tx = _mm256_mul_ps(fscal,dx33);
577 ty = _mm256_mul_ps(fscal,dy33);
578 tz = _mm256_mul_ps(fscal,dz33);
580 /* Update vectorial force */
581 fix3 = _mm256_add_ps(fix3,tx);
582 fiy3 = _mm256_add_ps(fiy3,ty);
583 fiz3 = _mm256_add_ps(fiz3,tz);
585 fjx3 = _mm256_add_ps(fjx3,tx);
586 fjy3 = _mm256_add_ps(fjy3,ty);
587 fjz3 = _mm256_add_ps(fjz3,tz);
589 fjptrA = f+j_coord_offsetA;
590 fjptrB = f+j_coord_offsetB;
591 fjptrC = f+j_coord_offsetC;
592 fjptrD = f+j_coord_offsetD;
593 fjptrE = f+j_coord_offsetE;
594 fjptrF = f+j_coord_offsetF;
595 fjptrG = f+j_coord_offsetG;
596 fjptrH = f+j_coord_offsetH;
598 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
599 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
600 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
602 /* Inner loop uses 323 flops */
608 /* Get j neighbor index, and coordinate index */
609 jnrlistA = jjnr[jidx];
610 jnrlistB = jjnr[jidx+1];
611 jnrlistC = jjnr[jidx+2];
612 jnrlistD = jjnr[jidx+3];
613 jnrlistE = jjnr[jidx+4];
614 jnrlistF = jjnr[jidx+5];
615 jnrlistG = jjnr[jidx+6];
616 jnrlistH = jjnr[jidx+7];
617 /* Sign of each element will be negative for non-real atoms.
618 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
619 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
621 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
622 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
624 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
625 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
626 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
627 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
628 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
629 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
630 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
631 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
632 j_coord_offsetA = DIM*jnrA;
633 j_coord_offsetB = DIM*jnrB;
634 j_coord_offsetC = DIM*jnrC;
635 j_coord_offsetD = DIM*jnrD;
636 j_coord_offsetE = DIM*jnrE;
637 j_coord_offsetF = DIM*jnrF;
638 j_coord_offsetG = DIM*jnrG;
639 j_coord_offsetH = DIM*jnrH;
641 /* load j atom coordinates */
642 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
643 x+j_coord_offsetC,x+j_coord_offsetD,
644 x+j_coord_offsetE,x+j_coord_offsetF,
645 x+j_coord_offsetG,x+j_coord_offsetH,
646 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
647 &jy2,&jz2,&jx3,&jy3,&jz3);
649 /* Calculate displacement vector */
650 dx00 = _mm256_sub_ps(ix0,jx0);
651 dy00 = _mm256_sub_ps(iy0,jy0);
652 dz00 = _mm256_sub_ps(iz0,jz0);
653 dx11 = _mm256_sub_ps(ix1,jx1);
654 dy11 = _mm256_sub_ps(iy1,jy1);
655 dz11 = _mm256_sub_ps(iz1,jz1);
656 dx12 = _mm256_sub_ps(ix1,jx2);
657 dy12 = _mm256_sub_ps(iy1,jy2);
658 dz12 = _mm256_sub_ps(iz1,jz2);
659 dx13 = _mm256_sub_ps(ix1,jx3);
660 dy13 = _mm256_sub_ps(iy1,jy3);
661 dz13 = _mm256_sub_ps(iz1,jz3);
662 dx21 = _mm256_sub_ps(ix2,jx1);
663 dy21 = _mm256_sub_ps(iy2,jy1);
664 dz21 = _mm256_sub_ps(iz2,jz1);
665 dx22 = _mm256_sub_ps(ix2,jx2);
666 dy22 = _mm256_sub_ps(iy2,jy2);
667 dz22 = _mm256_sub_ps(iz2,jz2);
668 dx23 = _mm256_sub_ps(ix2,jx3);
669 dy23 = _mm256_sub_ps(iy2,jy3);
670 dz23 = _mm256_sub_ps(iz2,jz3);
671 dx31 = _mm256_sub_ps(ix3,jx1);
672 dy31 = _mm256_sub_ps(iy3,jy1);
673 dz31 = _mm256_sub_ps(iz3,jz1);
674 dx32 = _mm256_sub_ps(ix3,jx2);
675 dy32 = _mm256_sub_ps(iy3,jy2);
676 dz32 = _mm256_sub_ps(iz3,jz2);
677 dx33 = _mm256_sub_ps(ix3,jx3);
678 dy33 = _mm256_sub_ps(iy3,jy3);
679 dz33 = _mm256_sub_ps(iz3,jz3);
681 /* Calculate squared distance and things based on it */
682 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
683 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
684 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
685 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
686 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
687 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
688 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
689 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
690 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
691 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
693 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
694 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
695 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
696 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
697 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
698 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
699 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
700 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
701 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
703 rinvsq00 = gmx_mm256_inv_ps(rsq00);
704 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
705 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
706 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
707 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
708 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
709 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
710 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
711 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
712 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
714 fjx0 = _mm256_setzero_ps();
715 fjy0 = _mm256_setzero_ps();
716 fjz0 = _mm256_setzero_ps();
717 fjx1 = _mm256_setzero_ps();
718 fjy1 = _mm256_setzero_ps();
719 fjz1 = _mm256_setzero_ps();
720 fjx2 = _mm256_setzero_ps();
721 fjy2 = _mm256_setzero_ps();
722 fjz2 = _mm256_setzero_ps();
723 fjx3 = _mm256_setzero_ps();
724 fjy3 = _mm256_setzero_ps();
725 fjz3 = _mm256_setzero_ps();
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* LENNARD-JONES DISPERSION/REPULSION */
733 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
734 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
735 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
736 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
737 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
741 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
745 fscal = _mm256_andnot_ps(dummy_mask,fscal);
747 /* Calculate temporary vectorial force */
748 tx = _mm256_mul_ps(fscal,dx00);
749 ty = _mm256_mul_ps(fscal,dy00);
750 tz = _mm256_mul_ps(fscal,dz00);
752 /* Update vectorial force */
753 fix0 = _mm256_add_ps(fix0,tx);
754 fiy0 = _mm256_add_ps(fiy0,ty);
755 fiz0 = _mm256_add_ps(fiz0,tz);
757 fjx0 = _mm256_add_ps(fjx0,tx);
758 fjy0 = _mm256_add_ps(fjy0,ty);
759 fjz0 = _mm256_add_ps(fjz0,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 /* REACTION-FIELD ELECTROSTATICS */
766 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
767 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm256_andnot_ps(dummy_mask,velec);
771 velecsum = _mm256_add_ps(velecsum,velec);
775 fscal = _mm256_andnot_ps(dummy_mask,fscal);
777 /* Calculate temporary vectorial force */
778 tx = _mm256_mul_ps(fscal,dx11);
779 ty = _mm256_mul_ps(fscal,dy11);
780 tz = _mm256_mul_ps(fscal,dz11);
782 /* Update vectorial force */
783 fix1 = _mm256_add_ps(fix1,tx);
784 fiy1 = _mm256_add_ps(fiy1,ty);
785 fiz1 = _mm256_add_ps(fiz1,tz);
787 fjx1 = _mm256_add_ps(fjx1,tx);
788 fjy1 = _mm256_add_ps(fjy1,ty);
789 fjz1 = _mm256_add_ps(fjz1,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* REACTION-FIELD ELECTROSTATICS */
796 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
797 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm256_andnot_ps(dummy_mask,velec);
801 velecsum = _mm256_add_ps(velecsum,velec);
805 fscal = _mm256_andnot_ps(dummy_mask,fscal);
807 /* Calculate temporary vectorial force */
808 tx = _mm256_mul_ps(fscal,dx12);
809 ty = _mm256_mul_ps(fscal,dy12);
810 tz = _mm256_mul_ps(fscal,dz12);
812 /* Update vectorial force */
813 fix1 = _mm256_add_ps(fix1,tx);
814 fiy1 = _mm256_add_ps(fiy1,ty);
815 fiz1 = _mm256_add_ps(fiz1,tz);
817 fjx2 = _mm256_add_ps(fjx2,tx);
818 fjy2 = _mm256_add_ps(fjy2,ty);
819 fjz2 = _mm256_add_ps(fjz2,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
827 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm256_andnot_ps(dummy_mask,velec);
831 velecsum = _mm256_add_ps(velecsum,velec);
835 fscal = _mm256_andnot_ps(dummy_mask,fscal);
837 /* Calculate temporary vectorial force */
838 tx = _mm256_mul_ps(fscal,dx13);
839 ty = _mm256_mul_ps(fscal,dy13);
840 tz = _mm256_mul_ps(fscal,dz13);
842 /* Update vectorial force */
843 fix1 = _mm256_add_ps(fix1,tx);
844 fiy1 = _mm256_add_ps(fiy1,ty);
845 fiz1 = _mm256_add_ps(fiz1,tz);
847 fjx3 = _mm256_add_ps(fjx3,tx);
848 fjy3 = _mm256_add_ps(fjy3,ty);
849 fjz3 = _mm256_add_ps(fjz3,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* REACTION-FIELD ELECTROSTATICS */
856 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
857 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm256_andnot_ps(dummy_mask,velec);
861 velecsum = _mm256_add_ps(velecsum,velec);
865 fscal = _mm256_andnot_ps(dummy_mask,fscal);
867 /* Calculate temporary vectorial force */
868 tx = _mm256_mul_ps(fscal,dx21);
869 ty = _mm256_mul_ps(fscal,dy21);
870 tz = _mm256_mul_ps(fscal,dz21);
872 /* Update vectorial force */
873 fix2 = _mm256_add_ps(fix2,tx);
874 fiy2 = _mm256_add_ps(fiy2,ty);
875 fiz2 = _mm256_add_ps(fiz2,tz);
877 fjx1 = _mm256_add_ps(fjx1,tx);
878 fjy1 = _mm256_add_ps(fjy1,ty);
879 fjz1 = _mm256_add_ps(fjz1,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 /* REACTION-FIELD ELECTROSTATICS */
886 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
887 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
889 /* Update potential sum for this i atom from the interaction with this j atom. */
890 velec = _mm256_andnot_ps(dummy_mask,velec);
891 velecsum = _mm256_add_ps(velecsum,velec);
895 fscal = _mm256_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm256_mul_ps(fscal,dx22);
899 ty = _mm256_mul_ps(fscal,dy22);
900 tz = _mm256_mul_ps(fscal,dz22);
902 /* Update vectorial force */
903 fix2 = _mm256_add_ps(fix2,tx);
904 fiy2 = _mm256_add_ps(fiy2,ty);
905 fiz2 = _mm256_add_ps(fiz2,tz);
907 fjx2 = _mm256_add_ps(fjx2,tx);
908 fjy2 = _mm256_add_ps(fjy2,ty);
909 fjz2 = _mm256_add_ps(fjz2,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 /* REACTION-FIELD ELECTROSTATICS */
916 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
917 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm256_andnot_ps(dummy_mask,velec);
921 velecsum = _mm256_add_ps(velecsum,velec);
925 fscal = _mm256_andnot_ps(dummy_mask,fscal);
927 /* Calculate temporary vectorial force */
928 tx = _mm256_mul_ps(fscal,dx23);
929 ty = _mm256_mul_ps(fscal,dy23);
930 tz = _mm256_mul_ps(fscal,dz23);
932 /* Update vectorial force */
933 fix2 = _mm256_add_ps(fix2,tx);
934 fiy2 = _mm256_add_ps(fiy2,ty);
935 fiz2 = _mm256_add_ps(fiz2,tz);
937 fjx3 = _mm256_add_ps(fjx3,tx);
938 fjy3 = _mm256_add_ps(fjy3,ty);
939 fjz3 = _mm256_add_ps(fjz3,tz);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
947 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm256_andnot_ps(dummy_mask,velec);
951 velecsum = _mm256_add_ps(velecsum,velec);
955 fscal = _mm256_andnot_ps(dummy_mask,fscal);
957 /* Calculate temporary vectorial force */
958 tx = _mm256_mul_ps(fscal,dx31);
959 ty = _mm256_mul_ps(fscal,dy31);
960 tz = _mm256_mul_ps(fscal,dz31);
962 /* Update vectorial force */
963 fix3 = _mm256_add_ps(fix3,tx);
964 fiy3 = _mm256_add_ps(fiy3,ty);
965 fiz3 = _mm256_add_ps(fiz3,tz);
967 fjx1 = _mm256_add_ps(fjx1,tx);
968 fjy1 = _mm256_add_ps(fjy1,ty);
969 fjz1 = _mm256_add_ps(fjz1,tz);
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
975 /* REACTION-FIELD ELECTROSTATICS */
976 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
977 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
979 /* Update potential sum for this i atom from the interaction with this j atom. */
980 velec = _mm256_andnot_ps(dummy_mask,velec);
981 velecsum = _mm256_add_ps(velecsum,velec);
985 fscal = _mm256_andnot_ps(dummy_mask,fscal);
987 /* Calculate temporary vectorial force */
988 tx = _mm256_mul_ps(fscal,dx32);
989 ty = _mm256_mul_ps(fscal,dy32);
990 tz = _mm256_mul_ps(fscal,dz32);
992 /* Update vectorial force */
993 fix3 = _mm256_add_ps(fix3,tx);
994 fiy3 = _mm256_add_ps(fiy3,ty);
995 fiz3 = _mm256_add_ps(fiz3,tz);
997 fjx2 = _mm256_add_ps(fjx2,tx);
998 fjy2 = _mm256_add_ps(fjy2,ty);
999 fjz2 = _mm256_add_ps(fjz2,tz);
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 /* REACTION-FIELD ELECTROSTATICS */
1006 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1007 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1009 /* Update potential sum for this i atom from the interaction with this j atom. */
1010 velec = _mm256_andnot_ps(dummy_mask,velec);
1011 velecsum = _mm256_add_ps(velecsum,velec);
1015 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1017 /* Calculate temporary vectorial force */
1018 tx = _mm256_mul_ps(fscal,dx33);
1019 ty = _mm256_mul_ps(fscal,dy33);
1020 tz = _mm256_mul_ps(fscal,dz33);
1022 /* Update vectorial force */
1023 fix3 = _mm256_add_ps(fix3,tx);
1024 fiy3 = _mm256_add_ps(fiy3,ty);
1025 fiz3 = _mm256_add_ps(fiz3,tz);
1027 fjx3 = _mm256_add_ps(fjx3,tx);
1028 fjy3 = _mm256_add_ps(fjy3,ty);
1029 fjz3 = _mm256_add_ps(fjz3,tz);
1031 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1032 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1033 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1034 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1035 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1036 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1037 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1038 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1040 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1041 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1042 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1044 /* Inner loop uses 323 flops */
1047 /* End of innermost loop */
1049 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1050 f+i_coord_offset,fshift+i_shift_offset);
1053 /* Update potential energies */
1054 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1055 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1057 /* Increment number of inner iterations */
1058 inneriter += j_index_end - j_index_start;
1060 /* Outer loop uses 26 flops */
1063 /* Increment number of outer iterations */
1066 /* Update outer/inner flops */
1068 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1071 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1072 * Electrostatics interaction: ReactionField
1073 * VdW interaction: LennardJones
1074 * Geometry: Water4-Water4
1075 * Calculate force/pot: Force
1078 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1079 (t_nblist * gmx_restrict nlist,
1080 rvec * gmx_restrict xx,
1081 rvec * gmx_restrict ff,
1082 t_forcerec * gmx_restrict fr,
1083 t_mdatoms * gmx_restrict mdatoms,
1084 nb_kernel_data_t * gmx_restrict kernel_data,
1085 t_nrnb * gmx_restrict nrnb)
1087 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1088 * just 0 for non-waters.
1089 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1090 * jnr indices corresponding to data put in the four positions in the SIMD register.
1092 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1093 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1094 int jnrA,jnrB,jnrC,jnrD;
1095 int jnrE,jnrF,jnrG,jnrH;
1096 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1097 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1098 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1099 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1100 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1101 real rcutoff_scalar;
1102 real *shiftvec,*fshift,*x,*f;
1103 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1104 real scratch[4*DIM];
1105 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1106 real * vdwioffsetptr0;
1107 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1108 real * vdwioffsetptr1;
1109 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1110 real * vdwioffsetptr2;
1111 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1112 real * vdwioffsetptr3;
1113 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1114 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1115 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1116 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1117 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1118 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1119 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1120 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1121 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1122 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1123 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1124 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1125 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1126 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1127 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1128 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1129 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1130 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1131 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1132 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1135 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1138 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1139 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1140 __m256 dummy_mask,cutoff_mask;
1141 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1142 __m256 one = _mm256_set1_ps(1.0);
1143 __m256 two = _mm256_set1_ps(2.0);
1149 jindex = nlist->jindex;
1151 shiftidx = nlist->shift;
1153 shiftvec = fr->shift_vec[0];
1154 fshift = fr->fshift[0];
1155 facel = _mm256_set1_ps(fr->epsfac);
1156 charge = mdatoms->chargeA;
1157 krf = _mm256_set1_ps(fr->ic->k_rf);
1158 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1159 crf = _mm256_set1_ps(fr->ic->c_rf);
1160 nvdwtype = fr->ntype;
1161 vdwparam = fr->nbfp;
1162 vdwtype = mdatoms->typeA;
1164 /* Setup water-specific parameters */
1165 inr = nlist->iinr[0];
1166 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1167 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1168 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1169 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1171 jq1 = _mm256_set1_ps(charge[inr+1]);
1172 jq2 = _mm256_set1_ps(charge[inr+2]);
1173 jq3 = _mm256_set1_ps(charge[inr+3]);
1174 vdwjidx0A = 2*vdwtype[inr+0];
1175 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1176 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1177 qq11 = _mm256_mul_ps(iq1,jq1);
1178 qq12 = _mm256_mul_ps(iq1,jq2);
1179 qq13 = _mm256_mul_ps(iq1,jq3);
1180 qq21 = _mm256_mul_ps(iq2,jq1);
1181 qq22 = _mm256_mul_ps(iq2,jq2);
1182 qq23 = _mm256_mul_ps(iq2,jq3);
1183 qq31 = _mm256_mul_ps(iq3,jq1);
1184 qq32 = _mm256_mul_ps(iq3,jq2);
1185 qq33 = _mm256_mul_ps(iq3,jq3);
1187 /* Avoid stupid compiler warnings */
1188 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1189 j_coord_offsetA = 0;
1190 j_coord_offsetB = 0;
1191 j_coord_offsetC = 0;
1192 j_coord_offsetD = 0;
1193 j_coord_offsetE = 0;
1194 j_coord_offsetF = 0;
1195 j_coord_offsetG = 0;
1196 j_coord_offsetH = 0;
1201 for(iidx=0;iidx<4*DIM;iidx++)
1203 scratch[iidx] = 0.0;
1206 /* Start outer loop over neighborlists */
1207 for(iidx=0; iidx<nri; iidx++)
1209 /* Load shift vector for this list */
1210 i_shift_offset = DIM*shiftidx[iidx];
1212 /* Load limits for loop over neighbors */
1213 j_index_start = jindex[iidx];
1214 j_index_end = jindex[iidx+1];
1216 /* Get outer coordinate index */
1218 i_coord_offset = DIM*inr;
1220 /* Load i particle coords and add shift vector */
1221 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1222 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1224 fix0 = _mm256_setzero_ps();
1225 fiy0 = _mm256_setzero_ps();
1226 fiz0 = _mm256_setzero_ps();
1227 fix1 = _mm256_setzero_ps();
1228 fiy1 = _mm256_setzero_ps();
1229 fiz1 = _mm256_setzero_ps();
1230 fix2 = _mm256_setzero_ps();
1231 fiy2 = _mm256_setzero_ps();
1232 fiz2 = _mm256_setzero_ps();
1233 fix3 = _mm256_setzero_ps();
1234 fiy3 = _mm256_setzero_ps();
1235 fiz3 = _mm256_setzero_ps();
1237 /* Start inner kernel loop */
1238 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1241 /* Get j neighbor index, and coordinate index */
1243 jnrB = jjnr[jidx+1];
1244 jnrC = jjnr[jidx+2];
1245 jnrD = jjnr[jidx+3];
1246 jnrE = jjnr[jidx+4];
1247 jnrF = jjnr[jidx+5];
1248 jnrG = jjnr[jidx+6];
1249 jnrH = jjnr[jidx+7];
1250 j_coord_offsetA = DIM*jnrA;
1251 j_coord_offsetB = DIM*jnrB;
1252 j_coord_offsetC = DIM*jnrC;
1253 j_coord_offsetD = DIM*jnrD;
1254 j_coord_offsetE = DIM*jnrE;
1255 j_coord_offsetF = DIM*jnrF;
1256 j_coord_offsetG = DIM*jnrG;
1257 j_coord_offsetH = DIM*jnrH;
1259 /* load j atom coordinates */
1260 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1261 x+j_coord_offsetC,x+j_coord_offsetD,
1262 x+j_coord_offsetE,x+j_coord_offsetF,
1263 x+j_coord_offsetG,x+j_coord_offsetH,
1264 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1265 &jy2,&jz2,&jx3,&jy3,&jz3);
1267 /* Calculate displacement vector */
1268 dx00 = _mm256_sub_ps(ix0,jx0);
1269 dy00 = _mm256_sub_ps(iy0,jy0);
1270 dz00 = _mm256_sub_ps(iz0,jz0);
1271 dx11 = _mm256_sub_ps(ix1,jx1);
1272 dy11 = _mm256_sub_ps(iy1,jy1);
1273 dz11 = _mm256_sub_ps(iz1,jz1);
1274 dx12 = _mm256_sub_ps(ix1,jx2);
1275 dy12 = _mm256_sub_ps(iy1,jy2);
1276 dz12 = _mm256_sub_ps(iz1,jz2);
1277 dx13 = _mm256_sub_ps(ix1,jx3);
1278 dy13 = _mm256_sub_ps(iy1,jy3);
1279 dz13 = _mm256_sub_ps(iz1,jz3);
1280 dx21 = _mm256_sub_ps(ix2,jx1);
1281 dy21 = _mm256_sub_ps(iy2,jy1);
1282 dz21 = _mm256_sub_ps(iz2,jz1);
1283 dx22 = _mm256_sub_ps(ix2,jx2);
1284 dy22 = _mm256_sub_ps(iy2,jy2);
1285 dz22 = _mm256_sub_ps(iz2,jz2);
1286 dx23 = _mm256_sub_ps(ix2,jx3);
1287 dy23 = _mm256_sub_ps(iy2,jy3);
1288 dz23 = _mm256_sub_ps(iz2,jz3);
1289 dx31 = _mm256_sub_ps(ix3,jx1);
1290 dy31 = _mm256_sub_ps(iy3,jy1);
1291 dz31 = _mm256_sub_ps(iz3,jz1);
1292 dx32 = _mm256_sub_ps(ix3,jx2);
1293 dy32 = _mm256_sub_ps(iy3,jy2);
1294 dz32 = _mm256_sub_ps(iz3,jz2);
1295 dx33 = _mm256_sub_ps(ix3,jx3);
1296 dy33 = _mm256_sub_ps(iy3,jy3);
1297 dz33 = _mm256_sub_ps(iz3,jz3);
1299 /* Calculate squared distance and things based on it */
1300 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1301 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1302 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1303 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1304 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1305 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1306 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1307 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1308 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1309 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1311 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1312 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1313 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1314 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1315 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1316 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1317 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1318 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1319 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1321 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1322 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1323 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1324 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1325 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1326 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1327 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1328 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1329 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1330 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1332 fjx0 = _mm256_setzero_ps();
1333 fjy0 = _mm256_setzero_ps();
1334 fjz0 = _mm256_setzero_ps();
1335 fjx1 = _mm256_setzero_ps();
1336 fjy1 = _mm256_setzero_ps();
1337 fjz1 = _mm256_setzero_ps();
1338 fjx2 = _mm256_setzero_ps();
1339 fjy2 = _mm256_setzero_ps();
1340 fjz2 = _mm256_setzero_ps();
1341 fjx3 = _mm256_setzero_ps();
1342 fjy3 = _mm256_setzero_ps();
1343 fjz3 = _mm256_setzero_ps();
1345 /**************************
1346 * CALCULATE INTERACTIONS *
1347 **************************/
1349 /* LENNARD-JONES DISPERSION/REPULSION */
1351 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1352 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1356 /* Calculate temporary vectorial force */
1357 tx = _mm256_mul_ps(fscal,dx00);
1358 ty = _mm256_mul_ps(fscal,dy00);
1359 tz = _mm256_mul_ps(fscal,dz00);
1361 /* Update vectorial force */
1362 fix0 = _mm256_add_ps(fix0,tx);
1363 fiy0 = _mm256_add_ps(fiy0,ty);
1364 fiz0 = _mm256_add_ps(fiz0,tz);
1366 fjx0 = _mm256_add_ps(fjx0,tx);
1367 fjy0 = _mm256_add_ps(fjy0,ty);
1368 fjz0 = _mm256_add_ps(fjz0,tz);
1370 /**************************
1371 * CALCULATE INTERACTIONS *
1372 **************************/
1374 /* REACTION-FIELD ELECTROSTATICS */
1375 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1379 /* Calculate temporary vectorial force */
1380 tx = _mm256_mul_ps(fscal,dx11);
1381 ty = _mm256_mul_ps(fscal,dy11);
1382 tz = _mm256_mul_ps(fscal,dz11);
1384 /* Update vectorial force */
1385 fix1 = _mm256_add_ps(fix1,tx);
1386 fiy1 = _mm256_add_ps(fiy1,ty);
1387 fiz1 = _mm256_add_ps(fiz1,tz);
1389 fjx1 = _mm256_add_ps(fjx1,tx);
1390 fjy1 = _mm256_add_ps(fjy1,ty);
1391 fjz1 = _mm256_add_ps(fjz1,tz);
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1402 /* Calculate temporary vectorial force */
1403 tx = _mm256_mul_ps(fscal,dx12);
1404 ty = _mm256_mul_ps(fscal,dy12);
1405 tz = _mm256_mul_ps(fscal,dz12);
1407 /* Update vectorial force */
1408 fix1 = _mm256_add_ps(fix1,tx);
1409 fiy1 = _mm256_add_ps(fiy1,ty);
1410 fiz1 = _mm256_add_ps(fiz1,tz);
1412 fjx2 = _mm256_add_ps(fjx2,tx);
1413 fjy2 = _mm256_add_ps(fjy2,ty);
1414 fjz2 = _mm256_add_ps(fjz2,tz);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* REACTION-FIELD ELECTROSTATICS */
1421 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1425 /* Calculate temporary vectorial force */
1426 tx = _mm256_mul_ps(fscal,dx13);
1427 ty = _mm256_mul_ps(fscal,dy13);
1428 tz = _mm256_mul_ps(fscal,dz13);
1430 /* Update vectorial force */
1431 fix1 = _mm256_add_ps(fix1,tx);
1432 fiy1 = _mm256_add_ps(fiy1,ty);
1433 fiz1 = _mm256_add_ps(fiz1,tz);
1435 fjx3 = _mm256_add_ps(fjx3,tx);
1436 fjy3 = _mm256_add_ps(fjy3,ty);
1437 fjz3 = _mm256_add_ps(fjz3,tz);
1439 /**************************
1440 * CALCULATE INTERACTIONS *
1441 **************************/
1443 /* REACTION-FIELD ELECTROSTATICS */
1444 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1448 /* Calculate temporary vectorial force */
1449 tx = _mm256_mul_ps(fscal,dx21);
1450 ty = _mm256_mul_ps(fscal,dy21);
1451 tz = _mm256_mul_ps(fscal,dz21);
1453 /* Update vectorial force */
1454 fix2 = _mm256_add_ps(fix2,tx);
1455 fiy2 = _mm256_add_ps(fiy2,ty);
1456 fiz2 = _mm256_add_ps(fiz2,tz);
1458 fjx1 = _mm256_add_ps(fjx1,tx);
1459 fjy1 = _mm256_add_ps(fjy1,ty);
1460 fjz1 = _mm256_add_ps(fjz1,tz);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 /* REACTION-FIELD ELECTROSTATICS */
1467 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1471 /* Calculate temporary vectorial force */
1472 tx = _mm256_mul_ps(fscal,dx22);
1473 ty = _mm256_mul_ps(fscal,dy22);
1474 tz = _mm256_mul_ps(fscal,dz22);
1476 /* Update vectorial force */
1477 fix2 = _mm256_add_ps(fix2,tx);
1478 fiy2 = _mm256_add_ps(fiy2,ty);
1479 fiz2 = _mm256_add_ps(fiz2,tz);
1481 fjx2 = _mm256_add_ps(fjx2,tx);
1482 fjy2 = _mm256_add_ps(fjy2,ty);
1483 fjz2 = _mm256_add_ps(fjz2,tz);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 /* REACTION-FIELD ELECTROSTATICS */
1490 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1494 /* Calculate temporary vectorial force */
1495 tx = _mm256_mul_ps(fscal,dx23);
1496 ty = _mm256_mul_ps(fscal,dy23);
1497 tz = _mm256_mul_ps(fscal,dz23);
1499 /* Update vectorial force */
1500 fix2 = _mm256_add_ps(fix2,tx);
1501 fiy2 = _mm256_add_ps(fiy2,ty);
1502 fiz2 = _mm256_add_ps(fiz2,tz);
1504 fjx3 = _mm256_add_ps(fjx3,tx);
1505 fjy3 = _mm256_add_ps(fjy3,ty);
1506 fjz3 = _mm256_add_ps(fjz3,tz);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 /* REACTION-FIELD ELECTROSTATICS */
1513 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1517 /* Calculate temporary vectorial force */
1518 tx = _mm256_mul_ps(fscal,dx31);
1519 ty = _mm256_mul_ps(fscal,dy31);
1520 tz = _mm256_mul_ps(fscal,dz31);
1522 /* Update vectorial force */
1523 fix3 = _mm256_add_ps(fix3,tx);
1524 fiy3 = _mm256_add_ps(fiy3,ty);
1525 fiz3 = _mm256_add_ps(fiz3,tz);
1527 fjx1 = _mm256_add_ps(fjx1,tx);
1528 fjy1 = _mm256_add_ps(fjy1,ty);
1529 fjz1 = _mm256_add_ps(fjz1,tz);
1531 /**************************
1532 * CALCULATE INTERACTIONS *
1533 **************************/
1535 /* REACTION-FIELD ELECTROSTATICS */
1536 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1540 /* Calculate temporary vectorial force */
1541 tx = _mm256_mul_ps(fscal,dx32);
1542 ty = _mm256_mul_ps(fscal,dy32);
1543 tz = _mm256_mul_ps(fscal,dz32);
1545 /* Update vectorial force */
1546 fix3 = _mm256_add_ps(fix3,tx);
1547 fiy3 = _mm256_add_ps(fiy3,ty);
1548 fiz3 = _mm256_add_ps(fiz3,tz);
1550 fjx2 = _mm256_add_ps(fjx2,tx);
1551 fjy2 = _mm256_add_ps(fjy2,ty);
1552 fjz2 = _mm256_add_ps(fjz2,tz);
1554 /**************************
1555 * CALCULATE INTERACTIONS *
1556 **************************/
1558 /* REACTION-FIELD ELECTROSTATICS */
1559 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1563 /* Calculate temporary vectorial force */
1564 tx = _mm256_mul_ps(fscal,dx33);
1565 ty = _mm256_mul_ps(fscal,dy33);
1566 tz = _mm256_mul_ps(fscal,dz33);
1568 /* Update vectorial force */
1569 fix3 = _mm256_add_ps(fix3,tx);
1570 fiy3 = _mm256_add_ps(fiy3,ty);
1571 fiz3 = _mm256_add_ps(fiz3,tz);
1573 fjx3 = _mm256_add_ps(fjx3,tx);
1574 fjy3 = _mm256_add_ps(fjy3,ty);
1575 fjz3 = _mm256_add_ps(fjz3,tz);
1577 fjptrA = f+j_coord_offsetA;
1578 fjptrB = f+j_coord_offsetB;
1579 fjptrC = f+j_coord_offsetC;
1580 fjptrD = f+j_coord_offsetD;
1581 fjptrE = f+j_coord_offsetE;
1582 fjptrF = f+j_coord_offsetF;
1583 fjptrG = f+j_coord_offsetG;
1584 fjptrH = f+j_coord_offsetH;
1586 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1587 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1588 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1590 /* Inner loop uses 273 flops */
1593 if(jidx<j_index_end)
1596 /* Get j neighbor index, and coordinate index */
1597 jnrlistA = jjnr[jidx];
1598 jnrlistB = jjnr[jidx+1];
1599 jnrlistC = jjnr[jidx+2];
1600 jnrlistD = jjnr[jidx+3];
1601 jnrlistE = jjnr[jidx+4];
1602 jnrlistF = jjnr[jidx+5];
1603 jnrlistG = jjnr[jidx+6];
1604 jnrlistH = jjnr[jidx+7];
1605 /* Sign of each element will be negative for non-real atoms.
1606 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1607 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1609 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1610 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1612 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1613 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1614 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1615 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1616 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1617 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1618 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1619 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1620 j_coord_offsetA = DIM*jnrA;
1621 j_coord_offsetB = DIM*jnrB;
1622 j_coord_offsetC = DIM*jnrC;
1623 j_coord_offsetD = DIM*jnrD;
1624 j_coord_offsetE = DIM*jnrE;
1625 j_coord_offsetF = DIM*jnrF;
1626 j_coord_offsetG = DIM*jnrG;
1627 j_coord_offsetH = DIM*jnrH;
1629 /* load j atom coordinates */
1630 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1631 x+j_coord_offsetC,x+j_coord_offsetD,
1632 x+j_coord_offsetE,x+j_coord_offsetF,
1633 x+j_coord_offsetG,x+j_coord_offsetH,
1634 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1635 &jy2,&jz2,&jx3,&jy3,&jz3);
1637 /* Calculate displacement vector */
1638 dx00 = _mm256_sub_ps(ix0,jx0);
1639 dy00 = _mm256_sub_ps(iy0,jy0);
1640 dz00 = _mm256_sub_ps(iz0,jz0);
1641 dx11 = _mm256_sub_ps(ix1,jx1);
1642 dy11 = _mm256_sub_ps(iy1,jy1);
1643 dz11 = _mm256_sub_ps(iz1,jz1);
1644 dx12 = _mm256_sub_ps(ix1,jx2);
1645 dy12 = _mm256_sub_ps(iy1,jy2);
1646 dz12 = _mm256_sub_ps(iz1,jz2);
1647 dx13 = _mm256_sub_ps(ix1,jx3);
1648 dy13 = _mm256_sub_ps(iy1,jy3);
1649 dz13 = _mm256_sub_ps(iz1,jz3);
1650 dx21 = _mm256_sub_ps(ix2,jx1);
1651 dy21 = _mm256_sub_ps(iy2,jy1);
1652 dz21 = _mm256_sub_ps(iz2,jz1);
1653 dx22 = _mm256_sub_ps(ix2,jx2);
1654 dy22 = _mm256_sub_ps(iy2,jy2);
1655 dz22 = _mm256_sub_ps(iz2,jz2);
1656 dx23 = _mm256_sub_ps(ix2,jx3);
1657 dy23 = _mm256_sub_ps(iy2,jy3);
1658 dz23 = _mm256_sub_ps(iz2,jz3);
1659 dx31 = _mm256_sub_ps(ix3,jx1);
1660 dy31 = _mm256_sub_ps(iy3,jy1);
1661 dz31 = _mm256_sub_ps(iz3,jz1);
1662 dx32 = _mm256_sub_ps(ix3,jx2);
1663 dy32 = _mm256_sub_ps(iy3,jy2);
1664 dz32 = _mm256_sub_ps(iz3,jz2);
1665 dx33 = _mm256_sub_ps(ix3,jx3);
1666 dy33 = _mm256_sub_ps(iy3,jy3);
1667 dz33 = _mm256_sub_ps(iz3,jz3);
1669 /* Calculate squared distance and things based on it */
1670 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1671 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1672 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1673 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1674 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1675 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1676 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1677 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1678 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1679 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1681 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1682 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1683 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1684 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1685 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1686 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1687 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1688 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1689 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1691 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1692 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1693 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1694 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1695 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1696 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1697 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1698 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1699 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1700 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1702 fjx0 = _mm256_setzero_ps();
1703 fjy0 = _mm256_setzero_ps();
1704 fjz0 = _mm256_setzero_ps();
1705 fjx1 = _mm256_setzero_ps();
1706 fjy1 = _mm256_setzero_ps();
1707 fjz1 = _mm256_setzero_ps();
1708 fjx2 = _mm256_setzero_ps();
1709 fjy2 = _mm256_setzero_ps();
1710 fjz2 = _mm256_setzero_ps();
1711 fjx3 = _mm256_setzero_ps();
1712 fjy3 = _mm256_setzero_ps();
1713 fjz3 = _mm256_setzero_ps();
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 /* LENNARD-JONES DISPERSION/REPULSION */
1721 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1722 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1726 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1728 /* Calculate temporary vectorial force */
1729 tx = _mm256_mul_ps(fscal,dx00);
1730 ty = _mm256_mul_ps(fscal,dy00);
1731 tz = _mm256_mul_ps(fscal,dz00);
1733 /* Update vectorial force */
1734 fix0 = _mm256_add_ps(fix0,tx);
1735 fiy0 = _mm256_add_ps(fiy0,ty);
1736 fiz0 = _mm256_add_ps(fiz0,tz);
1738 fjx0 = _mm256_add_ps(fjx0,tx);
1739 fjy0 = _mm256_add_ps(fjy0,ty);
1740 fjz0 = _mm256_add_ps(fjz0,tz);
1742 /**************************
1743 * CALCULATE INTERACTIONS *
1744 **************************/
1746 /* REACTION-FIELD ELECTROSTATICS */
1747 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1751 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1753 /* Calculate temporary vectorial force */
1754 tx = _mm256_mul_ps(fscal,dx11);
1755 ty = _mm256_mul_ps(fscal,dy11);
1756 tz = _mm256_mul_ps(fscal,dz11);
1758 /* Update vectorial force */
1759 fix1 = _mm256_add_ps(fix1,tx);
1760 fiy1 = _mm256_add_ps(fiy1,ty);
1761 fiz1 = _mm256_add_ps(fiz1,tz);
1763 fjx1 = _mm256_add_ps(fjx1,tx);
1764 fjy1 = _mm256_add_ps(fjy1,ty);
1765 fjz1 = _mm256_add_ps(fjz1,tz);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 /* REACTION-FIELD ELECTROSTATICS */
1772 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1776 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1778 /* Calculate temporary vectorial force */
1779 tx = _mm256_mul_ps(fscal,dx12);
1780 ty = _mm256_mul_ps(fscal,dy12);
1781 tz = _mm256_mul_ps(fscal,dz12);
1783 /* Update vectorial force */
1784 fix1 = _mm256_add_ps(fix1,tx);
1785 fiy1 = _mm256_add_ps(fiy1,ty);
1786 fiz1 = _mm256_add_ps(fiz1,tz);
1788 fjx2 = _mm256_add_ps(fjx2,tx);
1789 fjy2 = _mm256_add_ps(fjy2,ty);
1790 fjz2 = _mm256_add_ps(fjz2,tz);
1792 /**************************
1793 * CALCULATE INTERACTIONS *
1794 **************************/
1796 /* REACTION-FIELD ELECTROSTATICS */
1797 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1801 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1803 /* Calculate temporary vectorial force */
1804 tx = _mm256_mul_ps(fscal,dx13);
1805 ty = _mm256_mul_ps(fscal,dy13);
1806 tz = _mm256_mul_ps(fscal,dz13);
1808 /* Update vectorial force */
1809 fix1 = _mm256_add_ps(fix1,tx);
1810 fiy1 = _mm256_add_ps(fiy1,ty);
1811 fiz1 = _mm256_add_ps(fiz1,tz);
1813 fjx3 = _mm256_add_ps(fjx3,tx);
1814 fjy3 = _mm256_add_ps(fjy3,ty);
1815 fjz3 = _mm256_add_ps(fjz3,tz);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 /* REACTION-FIELD ELECTROSTATICS */
1822 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1826 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1828 /* Calculate temporary vectorial force */
1829 tx = _mm256_mul_ps(fscal,dx21);
1830 ty = _mm256_mul_ps(fscal,dy21);
1831 tz = _mm256_mul_ps(fscal,dz21);
1833 /* Update vectorial force */
1834 fix2 = _mm256_add_ps(fix2,tx);
1835 fiy2 = _mm256_add_ps(fiy2,ty);
1836 fiz2 = _mm256_add_ps(fiz2,tz);
1838 fjx1 = _mm256_add_ps(fjx1,tx);
1839 fjy1 = _mm256_add_ps(fjy1,ty);
1840 fjz1 = _mm256_add_ps(fjz1,tz);
1842 /**************************
1843 * CALCULATE INTERACTIONS *
1844 **************************/
1846 /* REACTION-FIELD ELECTROSTATICS */
1847 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1851 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1853 /* Calculate temporary vectorial force */
1854 tx = _mm256_mul_ps(fscal,dx22);
1855 ty = _mm256_mul_ps(fscal,dy22);
1856 tz = _mm256_mul_ps(fscal,dz22);
1858 /* Update vectorial force */
1859 fix2 = _mm256_add_ps(fix2,tx);
1860 fiy2 = _mm256_add_ps(fiy2,ty);
1861 fiz2 = _mm256_add_ps(fiz2,tz);
1863 fjx2 = _mm256_add_ps(fjx2,tx);
1864 fjy2 = _mm256_add_ps(fjy2,ty);
1865 fjz2 = _mm256_add_ps(fjz2,tz);
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1871 /* REACTION-FIELD ELECTROSTATICS */
1872 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1876 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1878 /* Calculate temporary vectorial force */
1879 tx = _mm256_mul_ps(fscal,dx23);
1880 ty = _mm256_mul_ps(fscal,dy23);
1881 tz = _mm256_mul_ps(fscal,dz23);
1883 /* Update vectorial force */
1884 fix2 = _mm256_add_ps(fix2,tx);
1885 fiy2 = _mm256_add_ps(fiy2,ty);
1886 fiz2 = _mm256_add_ps(fiz2,tz);
1888 fjx3 = _mm256_add_ps(fjx3,tx);
1889 fjy3 = _mm256_add_ps(fjy3,ty);
1890 fjz3 = _mm256_add_ps(fjz3,tz);
1892 /**************************
1893 * CALCULATE INTERACTIONS *
1894 **************************/
1896 /* REACTION-FIELD ELECTROSTATICS */
1897 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1901 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1903 /* Calculate temporary vectorial force */
1904 tx = _mm256_mul_ps(fscal,dx31);
1905 ty = _mm256_mul_ps(fscal,dy31);
1906 tz = _mm256_mul_ps(fscal,dz31);
1908 /* Update vectorial force */
1909 fix3 = _mm256_add_ps(fix3,tx);
1910 fiy3 = _mm256_add_ps(fiy3,ty);
1911 fiz3 = _mm256_add_ps(fiz3,tz);
1913 fjx1 = _mm256_add_ps(fjx1,tx);
1914 fjy1 = _mm256_add_ps(fjy1,ty);
1915 fjz1 = _mm256_add_ps(fjz1,tz);
1917 /**************************
1918 * CALCULATE INTERACTIONS *
1919 **************************/
1921 /* REACTION-FIELD ELECTROSTATICS */
1922 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1926 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1928 /* Calculate temporary vectorial force */
1929 tx = _mm256_mul_ps(fscal,dx32);
1930 ty = _mm256_mul_ps(fscal,dy32);
1931 tz = _mm256_mul_ps(fscal,dz32);
1933 /* Update vectorial force */
1934 fix3 = _mm256_add_ps(fix3,tx);
1935 fiy3 = _mm256_add_ps(fiy3,ty);
1936 fiz3 = _mm256_add_ps(fiz3,tz);
1938 fjx2 = _mm256_add_ps(fjx2,tx);
1939 fjy2 = _mm256_add_ps(fjy2,ty);
1940 fjz2 = _mm256_add_ps(fjz2,tz);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 /* REACTION-FIELD ELECTROSTATICS */
1947 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1951 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1953 /* Calculate temporary vectorial force */
1954 tx = _mm256_mul_ps(fscal,dx33);
1955 ty = _mm256_mul_ps(fscal,dy33);
1956 tz = _mm256_mul_ps(fscal,dz33);
1958 /* Update vectorial force */
1959 fix3 = _mm256_add_ps(fix3,tx);
1960 fiy3 = _mm256_add_ps(fiy3,ty);
1961 fiz3 = _mm256_add_ps(fiz3,tz);
1963 fjx3 = _mm256_add_ps(fjx3,tx);
1964 fjy3 = _mm256_add_ps(fjy3,ty);
1965 fjz3 = _mm256_add_ps(fjz3,tz);
1967 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1968 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1969 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1970 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1971 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1972 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1973 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1974 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1976 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1977 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1978 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1980 /* Inner loop uses 273 flops */
1983 /* End of innermost loop */
1985 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1986 f+i_coord_offset,fshift+i_shift_offset);
1988 /* Increment number of inner iterations */
1989 inneriter += j_index_end - j_index_start;
1991 /* Outer loop uses 24 flops */
1994 /* Increment number of outer iterations */
1997 /* Update outer/inner flops */
1999 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);