2 * Note: this file was generated by the Gromacs avx_256_double 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_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
81 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
82 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
83 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
84 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
85 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
86 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
88 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
89 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
90 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
91 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
92 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
93 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
94 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
95 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
96 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
103 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
108 __m256d dummy_mask,cutoff_mask;
109 __m128 tmpmask0,tmpmask1;
110 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
111 __m256d one = _mm256_set1_pd(1.0);
112 __m256d two = _mm256_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm256_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_vdw->data;
131 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
138 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
140 jq1 = _mm256_set1_pd(charge[inr+1]);
141 jq2 = _mm256_set1_pd(charge[inr+2]);
142 jq3 = _mm256_set1_pd(charge[inr+3]);
143 vdwjidx0A = 2*vdwtype[inr+0];
144 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
145 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
146 qq11 = _mm256_mul_pd(iq1,jq1);
147 qq12 = _mm256_mul_pd(iq1,jq2);
148 qq13 = _mm256_mul_pd(iq1,jq3);
149 qq21 = _mm256_mul_pd(iq2,jq1);
150 qq22 = _mm256_mul_pd(iq2,jq2);
151 qq23 = _mm256_mul_pd(iq2,jq3);
152 qq31 = _mm256_mul_pd(iq3,jq1);
153 qq32 = _mm256_mul_pd(iq3,jq2);
154 qq33 = _mm256_mul_pd(iq3,jq3);
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = 0;
166 for(iidx=0;iidx<4*DIM;iidx++)
171 /* Start outer loop over neighborlists */
172 for(iidx=0; iidx<nri; iidx++)
174 /* Load shift vector for this list */
175 i_shift_offset = DIM*shiftidx[iidx];
177 /* Load limits for loop over neighbors */
178 j_index_start = jindex[iidx];
179 j_index_end = jindex[iidx+1];
181 /* Get outer coordinate index */
183 i_coord_offset = DIM*inr;
185 /* Load i particle coords and add shift vector */
186 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
187 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
189 fix0 = _mm256_setzero_pd();
190 fiy0 = _mm256_setzero_pd();
191 fiz0 = _mm256_setzero_pd();
192 fix1 = _mm256_setzero_pd();
193 fiy1 = _mm256_setzero_pd();
194 fiz1 = _mm256_setzero_pd();
195 fix2 = _mm256_setzero_pd();
196 fiy2 = _mm256_setzero_pd();
197 fiz2 = _mm256_setzero_pd();
198 fix3 = _mm256_setzero_pd();
199 fiy3 = _mm256_setzero_pd();
200 fiz3 = _mm256_setzero_pd();
202 /* Reset potential sums */
203 velecsum = _mm256_setzero_pd();
204 vvdwsum = _mm256_setzero_pd();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
210 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
217 j_coord_offsetC = DIM*jnrC;
218 j_coord_offsetD = DIM*jnrD;
220 /* load j atom coordinates */
221 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
223 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
224 &jy2,&jz2,&jx3,&jy3,&jz3);
226 /* Calculate displacement vector */
227 dx00 = _mm256_sub_pd(ix0,jx0);
228 dy00 = _mm256_sub_pd(iy0,jy0);
229 dz00 = _mm256_sub_pd(iz0,jz0);
230 dx11 = _mm256_sub_pd(ix1,jx1);
231 dy11 = _mm256_sub_pd(iy1,jy1);
232 dz11 = _mm256_sub_pd(iz1,jz1);
233 dx12 = _mm256_sub_pd(ix1,jx2);
234 dy12 = _mm256_sub_pd(iy1,jy2);
235 dz12 = _mm256_sub_pd(iz1,jz2);
236 dx13 = _mm256_sub_pd(ix1,jx3);
237 dy13 = _mm256_sub_pd(iy1,jy3);
238 dz13 = _mm256_sub_pd(iz1,jz3);
239 dx21 = _mm256_sub_pd(ix2,jx1);
240 dy21 = _mm256_sub_pd(iy2,jy1);
241 dz21 = _mm256_sub_pd(iz2,jz1);
242 dx22 = _mm256_sub_pd(ix2,jx2);
243 dy22 = _mm256_sub_pd(iy2,jy2);
244 dz22 = _mm256_sub_pd(iz2,jz2);
245 dx23 = _mm256_sub_pd(ix2,jx3);
246 dy23 = _mm256_sub_pd(iy2,jy3);
247 dz23 = _mm256_sub_pd(iz2,jz3);
248 dx31 = _mm256_sub_pd(ix3,jx1);
249 dy31 = _mm256_sub_pd(iy3,jy1);
250 dz31 = _mm256_sub_pd(iz3,jz1);
251 dx32 = _mm256_sub_pd(ix3,jx2);
252 dy32 = _mm256_sub_pd(iy3,jy2);
253 dz32 = _mm256_sub_pd(iz3,jz2);
254 dx33 = _mm256_sub_pd(ix3,jx3);
255 dy33 = _mm256_sub_pd(iy3,jy3);
256 dz33 = _mm256_sub_pd(iz3,jz3);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
260 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
270 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
271 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
272 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
273 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
274 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
275 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
276 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
277 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
278 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
279 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
281 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
282 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
283 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
284 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
285 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
286 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
287 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
288 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
289 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
291 fjx0 = _mm256_setzero_pd();
292 fjy0 = _mm256_setzero_pd();
293 fjz0 = _mm256_setzero_pd();
294 fjx1 = _mm256_setzero_pd();
295 fjy1 = _mm256_setzero_pd();
296 fjz1 = _mm256_setzero_pd();
297 fjx2 = _mm256_setzero_pd();
298 fjy2 = _mm256_setzero_pd();
299 fjz2 = _mm256_setzero_pd();
300 fjx3 = _mm256_setzero_pd();
301 fjy3 = _mm256_setzero_pd();
302 fjz3 = _mm256_setzero_pd();
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 r00 = _mm256_mul_pd(rsq00,rinv00);
310 /* Calculate table index by multiplying r with table scale and truncate to integer */
311 rt = _mm256_mul_pd(r00,vftabscale);
312 vfitab = _mm256_cvttpd_epi32(rt);
313 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
314 vfitab = _mm_slli_epi32(vfitab,3);
316 /* CUBIC SPLINE TABLE DISPERSION */
317 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
318 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
319 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
320 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
321 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
322 Heps = _mm256_mul_pd(vfeps,H);
323 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
324 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
325 vvdw6 = _mm256_mul_pd(c6_00,VV);
326 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
327 fvdw6 = _mm256_mul_pd(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
333 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
334 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
335 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
336 Heps = _mm256_mul_pd(vfeps,H);
337 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
338 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
339 vvdw12 = _mm256_mul_pd(c12_00,VV);
340 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
341 fvdw12 = _mm256_mul_pd(c12_00,FF);
342 vvdw = _mm256_add_pd(vvdw12,vvdw6);
343 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
350 /* Calculate temporary vectorial force */
351 tx = _mm256_mul_pd(fscal,dx00);
352 ty = _mm256_mul_pd(fscal,dy00);
353 tz = _mm256_mul_pd(fscal,dz00);
355 /* Update vectorial force */
356 fix0 = _mm256_add_pd(fix0,tx);
357 fiy0 = _mm256_add_pd(fiy0,ty);
358 fiz0 = _mm256_add_pd(fiz0,tz);
360 fjx0 = _mm256_add_pd(fjx0,tx);
361 fjy0 = _mm256_add_pd(fjy0,ty);
362 fjz0 = _mm256_add_pd(fjz0,tz);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 /* COULOMB ELECTROSTATICS */
369 velec = _mm256_mul_pd(qq11,rinv11);
370 felec = _mm256_mul_pd(velec,rinvsq11);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm256_add_pd(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_pd(fscal,dx11);
379 ty = _mm256_mul_pd(fscal,dy11);
380 tz = _mm256_mul_pd(fscal,dz11);
382 /* Update vectorial force */
383 fix1 = _mm256_add_pd(fix1,tx);
384 fiy1 = _mm256_add_pd(fiy1,ty);
385 fiz1 = _mm256_add_pd(fiz1,tz);
387 fjx1 = _mm256_add_pd(fjx1,tx);
388 fjy1 = _mm256_add_pd(fjy1,ty);
389 fjz1 = _mm256_add_pd(fjz1,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* COULOMB ELECTROSTATICS */
396 velec = _mm256_mul_pd(qq12,rinv12);
397 felec = _mm256_mul_pd(velec,rinvsq12);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm256_add_pd(velecsum,velec);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_pd(fscal,dx12);
406 ty = _mm256_mul_pd(fscal,dy12);
407 tz = _mm256_mul_pd(fscal,dz12);
409 /* Update vectorial force */
410 fix1 = _mm256_add_pd(fix1,tx);
411 fiy1 = _mm256_add_pd(fiy1,ty);
412 fiz1 = _mm256_add_pd(fiz1,tz);
414 fjx2 = _mm256_add_pd(fjx2,tx);
415 fjy2 = _mm256_add_pd(fjy2,ty);
416 fjz2 = _mm256_add_pd(fjz2,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* COULOMB ELECTROSTATICS */
423 velec = _mm256_mul_pd(qq13,rinv13);
424 felec = _mm256_mul_pd(velec,rinvsq13);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm256_add_pd(velecsum,velec);
431 /* Calculate temporary vectorial force */
432 tx = _mm256_mul_pd(fscal,dx13);
433 ty = _mm256_mul_pd(fscal,dy13);
434 tz = _mm256_mul_pd(fscal,dz13);
436 /* Update vectorial force */
437 fix1 = _mm256_add_pd(fix1,tx);
438 fiy1 = _mm256_add_pd(fiy1,ty);
439 fiz1 = _mm256_add_pd(fiz1,tz);
441 fjx3 = _mm256_add_pd(fjx3,tx);
442 fjy3 = _mm256_add_pd(fjy3,ty);
443 fjz3 = _mm256_add_pd(fjz3,tz);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 /* COULOMB ELECTROSTATICS */
450 velec = _mm256_mul_pd(qq21,rinv21);
451 felec = _mm256_mul_pd(velec,rinvsq21);
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velecsum = _mm256_add_pd(velecsum,velec);
458 /* Calculate temporary vectorial force */
459 tx = _mm256_mul_pd(fscal,dx21);
460 ty = _mm256_mul_pd(fscal,dy21);
461 tz = _mm256_mul_pd(fscal,dz21);
463 /* Update vectorial force */
464 fix2 = _mm256_add_pd(fix2,tx);
465 fiy2 = _mm256_add_pd(fiy2,ty);
466 fiz2 = _mm256_add_pd(fiz2,tz);
468 fjx1 = _mm256_add_pd(fjx1,tx);
469 fjy1 = _mm256_add_pd(fjy1,ty);
470 fjz1 = _mm256_add_pd(fjz1,tz);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 /* COULOMB ELECTROSTATICS */
477 velec = _mm256_mul_pd(qq22,rinv22);
478 felec = _mm256_mul_pd(velec,rinvsq22);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm256_add_pd(velecsum,velec);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_pd(fscal,dx22);
487 ty = _mm256_mul_pd(fscal,dy22);
488 tz = _mm256_mul_pd(fscal,dz22);
490 /* Update vectorial force */
491 fix2 = _mm256_add_pd(fix2,tx);
492 fiy2 = _mm256_add_pd(fiy2,ty);
493 fiz2 = _mm256_add_pd(fiz2,tz);
495 fjx2 = _mm256_add_pd(fjx2,tx);
496 fjy2 = _mm256_add_pd(fjy2,ty);
497 fjz2 = _mm256_add_pd(fjz2,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 /* COULOMB ELECTROSTATICS */
504 velec = _mm256_mul_pd(qq23,rinv23);
505 felec = _mm256_mul_pd(velec,rinvsq23);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velecsum = _mm256_add_pd(velecsum,velec);
512 /* Calculate temporary vectorial force */
513 tx = _mm256_mul_pd(fscal,dx23);
514 ty = _mm256_mul_pd(fscal,dy23);
515 tz = _mm256_mul_pd(fscal,dz23);
517 /* Update vectorial force */
518 fix2 = _mm256_add_pd(fix2,tx);
519 fiy2 = _mm256_add_pd(fiy2,ty);
520 fiz2 = _mm256_add_pd(fiz2,tz);
522 fjx3 = _mm256_add_pd(fjx3,tx);
523 fjy3 = _mm256_add_pd(fjy3,ty);
524 fjz3 = _mm256_add_pd(fjz3,tz);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 /* COULOMB ELECTROSTATICS */
531 velec = _mm256_mul_pd(qq31,rinv31);
532 felec = _mm256_mul_pd(velec,rinvsq31);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velecsum = _mm256_add_pd(velecsum,velec);
539 /* Calculate temporary vectorial force */
540 tx = _mm256_mul_pd(fscal,dx31);
541 ty = _mm256_mul_pd(fscal,dy31);
542 tz = _mm256_mul_pd(fscal,dz31);
544 /* Update vectorial force */
545 fix3 = _mm256_add_pd(fix3,tx);
546 fiy3 = _mm256_add_pd(fiy3,ty);
547 fiz3 = _mm256_add_pd(fiz3,tz);
549 fjx1 = _mm256_add_pd(fjx1,tx);
550 fjy1 = _mm256_add_pd(fjy1,ty);
551 fjz1 = _mm256_add_pd(fjz1,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 /* COULOMB ELECTROSTATICS */
558 velec = _mm256_mul_pd(qq32,rinv32);
559 felec = _mm256_mul_pd(velec,rinvsq32);
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velecsum = _mm256_add_pd(velecsum,velec);
566 /* Calculate temporary vectorial force */
567 tx = _mm256_mul_pd(fscal,dx32);
568 ty = _mm256_mul_pd(fscal,dy32);
569 tz = _mm256_mul_pd(fscal,dz32);
571 /* Update vectorial force */
572 fix3 = _mm256_add_pd(fix3,tx);
573 fiy3 = _mm256_add_pd(fiy3,ty);
574 fiz3 = _mm256_add_pd(fiz3,tz);
576 fjx2 = _mm256_add_pd(fjx2,tx);
577 fjy2 = _mm256_add_pd(fjy2,ty);
578 fjz2 = _mm256_add_pd(fjz2,tz);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 /* COULOMB ELECTROSTATICS */
585 velec = _mm256_mul_pd(qq33,rinv33);
586 felec = _mm256_mul_pd(velec,rinvsq33);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velecsum = _mm256_add_pd(velecsum,velec);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_pd(fscal,dx33);
595 ty = _mm256_mul_pd(fscal,dy33);
596 tz = _mm256_mul_pd(fscal,dz33);
598 /* Update vectorial force */
599 fix3 = _mm256_add_pd(fix3,tx);
600 fiy3 = _mm256_add_pd(fiy3,ty);
601 fiz3 = _mm256_add_pd(fiz3,tz);
603 fjx3 = _mm256_add_pd(fjx3,tx);
604 fjy3 = _mm256_add_pd(fjy3,ty);
605 fjz3 = _mm256_add_pd(fjz3,tz);
607 fjptrA = f+j_coord_offsetA;
608 fjptrB = f+j_coord_offsetB;
609 fjptrC = f+j_coord_offsetC;
610 fjptrD = f+j_coord_offsetD;
612 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
613 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
614 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
616 /* Inner loop uses 302 flops */
622 /* Get j neighbor index, and coordinate index */
623 jnrlistA = jjnr[jidx];
624 jnrlistB = jjnr[jidx+1];
625 jnrlistC = jjnr[jidx+2];
626 jnrlistD = jjnr[jidx+3];
627 /* Sign of each element will be negative for non-real atoms.
628 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
629 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
631 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
633 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
634 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
635 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
637 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
638 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
639 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
640 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
641 j_coord_offsetA = DIM*jnrA;
642 j_coord_offsetB = DIM*jnrB;
643 j_coord_offsetC = DIM*jnrC;
644 j_coord_offsetD = DIM*jnrD;
646 /* load j atom coordinates */
647 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
648 x+j_coord_offsetC,x+j_coord_offsetD,
649 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
650 &jy2,&jz2,&jx3,&jy3,&jz3);
652 /* Calculate displacement vector */
653 dx00 = _mm256_sub_pd(ix0,jx0);
654 dy00 = _mm256_sub_pd(iy0,jy0);
655 dz00 = _mm256_sub_pd(iz0,jz0);
656 dx11 = _mm256_sub_pd(ix1,jx1);
657 dy11 = _mm256_sub_pd(iy1,jy1);
658 dz11 = _mm256_sub_pd(iz1,jz1);
659 dx12 = _mm256_sub_pd(ix1,jx2);
660 dy12 = _mm256_sub_pd(iy1,jy2);
661 dz12 = _mm256_sub_pd(iz1,jz2);
662 dx13 = _mm256_sub_pd(ix1,jx3);
663 dy13 = _mm256_sub_pd(iy1,jy3);
664 dz13 = _mm256_sub_pd(iz1,jz3);
665 dx21 = _mm256_sub_pd(ix2,jx1);
666 dy21 = _mm256_sub_pd(iy2,jy1);
667 dz21 = _mm256_sub_pd(iz2,jz1);
668 dx22 = _mm256_sub_pd(ix2,jx2);
669 dy22 = _mm256_sub_pd(iy2,jy2);
670 dz22 = _mm256_sub_pd(iz2,jz2);
671 dx23 = _mm256_sub_pd(ix2,jx3);
672 dy23 = _mm256_sub_pd(iy2,jy3);
673 dz23 = _mm256_sub_pd(iz2,jz3);
674 dx31 = _mm256_sub_pd(ix3,jx1);
675 dy31 = _mm256_sub_pd(iy3,jy1);
676 dz31 = _mm256_sub_pd(iz3,jz1);
677 dx32 = _mm256_sub_pd(ix3,jx2);
678 dy32 = _mm256_sub_pd(iy3,jy2);
679 dz32 = _mm256_sub_pd(iz3,jz2);
680 dx33 = _mm256_sub_pd(ix3,jx3);
681 dy33 = _mm256_sub_pd(iy3,jy3);
682 dz33 = _mm256_sub_pd(iz3,jz3);
684 /* Calculate squared distance and things based on it */
685 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
686 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
687 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
688 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
689 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
690 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
691 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
692 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
693 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
694 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
696 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
697 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
698 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
699 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
700 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
701 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
702 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
703 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
704 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
705 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
707 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
708 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
709 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
710 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
711 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
712 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
713 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
714 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
715 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
717 fjx0 = _mm256_setzero_pd();
718 fjy0 = _mm256_setzero_pd();
719 fjz0 = _mm256_setzero_pd();
720 fjx1 = _mm256_setzero_pd();
721 fjy1 = _mm256_setzero_pd();
722 fjz1 = _mm256_setzero_pd();
723 fjx2 = _mm256_setzero_pd();
724 fjy2 = _mm256_setzero_pd();
725 fjz2 = _mm256_setzero_pd();
726 fjx3 = _mm256_setzero_pd();
727 fjy3 = _mm256_setzero_pd();
728 fjz3 = _mm256_setzero_pd();
730 /**************************
731 * CALCULATE INTERACTIONS *
732 **************************/
734 r00 = _mm256_mul_pd(rsq00,rinv00);
735 r00 = _mm256_andnot_pd(dummy_mask,r00);
737 /* Calculate table index by multiplying r with table scale and truncate to integer */
738 rt = _mm256_mul_pd(r00,vftabscale);
739 vfitab = _mm256_cvttpd_epi32(rt);
740 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
741 vfitab = _mm_slli_epi32(vfitab,3);
743 /* CUBIC SPLINE TABLE DISPERSION */
744 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
745 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
746 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
747 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
748 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
749 Heps = _mm256_mul_pd(vfeps,H);
750 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
751 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
752 vvdw6 = _mm256_mul_pd(c6_00,VV);
753 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
754 fvdw6 = _mm256_mul_pd(c6_00,FF);
756 /* CUBIC SPLINE TABLE REPULSION */
757 vfitab = _mm_add_epi32(vfitab,ifour);
758 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
759 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
760 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
761 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
762 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
763 Heps = _mm256_mul_pd(vfeps,H);
764 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
765 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
766 vvdw12 = _mm256_mul_pd(c12_00,VV);
767 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
768 fvdw12 = _mm256_mul_pd(c12_00,FF);
769 vvdw = _mm256_add_pd(vvdw12,vvdw6);
770 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
772 /* Update potential sum for this i atom from the interaction with this j atom. */
773 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
774 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
778 fscal = _mm256_andnot_pd(dummy_mask,fscal);
780 /* Calculate temporary vectorial force */
781 tx = _mm256_mul_pd(fscal,dx00);
782 ty = _mm256_mul_pd(fscal,dy00);
783 tz = _mm256_mul_pd(fscal,dz00);
785 /* Update vectorial force */
786 fix0 = _mm256_add_pd(fix0,tx);
787 fiy0 = _mm256_add_pd(fiy0,ty);
788 fiz0 = _mm256_add_pd(fiz0,tz);
790 fjx0 = _mm256_add_pd(fjx0,tx);
791 fjy0 = _mm256_add_pd(fjy0,ty);
792 fjz0 = _mm256_add_pd(fjz0,tz);
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 /* COULOMB ELECTROSTATICS */
799 velec = _mm256_mul_pd(qq11,rinv11);
800 felec = _mm256_mul_pd(velec,rinvsq11);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm256_andnot_pd(dummy_mask,velec);
804 velecsum = _mm256_add_pd(velecsum,velec);
808 fscal = _mm256_andnot_pd(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_pd(fscal,dx11);
812 ty = _mm256_mul_pd(fscal,dy11);
813 tz = _mm256_mul_pd(fscal,dz11);
815 /* Update vectorial force */
816 fix1 = _mm256_add_pd(fix1,tx);
817 fiy1 = _mm256_add_pd(fiy1,ty);
818 fiz1 = _mm256_add_pd(fiz1,tz);
820 fjx1 = _mm256_add_pd(fjx1,tx);
821 fjy1 = _mm256_add_pd(fjy1,ty);
822 fjz1 = _mm256_add_pd(fjz1,tz);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 /* COULOMB ELECTROSTATICS */
829 velec = _mm256_mul_pd(qq12,rinv12);
830 felec = _mm256_mul_pd(velec,rinvsq12);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm256_andnot_pd(dummy_mask,velec);
834 velecsum = _mm256_add_pd(velecsum,velec);
838 fscal = _mm256_andnot_pd(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm256_mul_pd(fscal,dx12);
842 ty = _mm256_mul_pd(fscal,dy12);
843 tz = _mm256_mul_pd(fscal,dz12);
845 /* Update vectorial force */
846 fix1 = _mm256_add_pd(fix1,tx);
847 fiy1 = _mm256_add_pd(fiy1,ty);
848 fiz1 = _mm256_add_pd(fiz1,tz);
850 fjx2 = _mm256_add_pd(fjx2,tx);
851 fjy2 = _mm256_add_pd(fjy2,ty);
852 fjz2 = _mm256_add_pd(fjz2,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* COULOMB ELECTROSTATICS */
859 velec = _mm256_mul_pd(qq13,rinv13);
860 felec = _mm256_mul_pd(velec,rinvsq13);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm256_andnot_pd(dummy_mask,velec);
864 velecsum = _mm256_add_pd(velecsum,velec);
868 fscal = _mm256_andnot_pd(dummy_mask,fscal);
870 /* Calculate temporary vectorial force */
871 tx = _mm256_mul_pd(fscal,dx13);
872 ty = _mm256_mul_pd(fscal,dy13);
873 tz = _mm256_mul_pd(fscal,dz13);
875 /* Update vectorial force */
876 fix1 = _mm256_add_pd(fix1,tx);
877 fiy1 = _mm256_add_pd(fiy1,ty);
878 fiz1 = _mm256_add_pd(fiz1,tz);
880 fjx3 = _mm256_add_pd(fjx3,tx);
881 fjy3 = _mm256_add_pd(fjy3,ty);
882 fjz3 = _mm256_add_pd(fjz3,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 /* COULOMB ELECTROSTATICS */
889 velec = _mm256_mul_pd(qq21,rinv21);
890 felec = _mm256_mul_pd(velec,rinvsq21);
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 velec = _mm256_andnot_pd(dummy_mask,velec);
894 velecsum = _mm256_add_pd(velecsum,velec);
898 fscal = _mm256_andnot_pd(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm256_mul_pd(fscal,dx21);
902 ty = _mm256_mul_pd(fscal,dy21);
903 tz = _mm256_mul_pd(fscal,dz21);
905 /* Update vectorial force */
906 fix2 = _mm256_add_pd(fix2,tx);
907 fiy2 = _mm256_add_pd(fiy2,ty);
908 fiz2 = _mm256_add_pd(fiz2,tz);
910 fjx1 = _mm256_add_pd(fjx1,tx);
911 fjy1 = _mm256_add_pd(fjy1,ty);
912 fjz1 = _mm256_add_pd(fjz1,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 /* COULOMB ELECTROSTATICS */
919 velec = _mm256_mul_pd(qq22,rinv22);
920 felec = _mm256_mul_pd(velec,rinvsq22);
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm256_andnot_pd(dummy_mask,velec);
924 velecsum = _mm256_add_pd(velecsum,velec);
928 fscal = _mm256_andnot_pd(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm256_mul_pd(fscal,dx22);
932 ty = _mm256_mul_pd(fscal,dy22);
933 tz = _mm256_mul_pd(fscal,dz22);
935 /* Update vectorial force */
936 fix2 = _mm256_add_pd(fix2,tx);
937 fiy2 = _mm256_add_pd(fiy2,ty);
938 fiz2 = _mm256_add_pd(fiz2,tz);
940 fjx2 = _mm256_add_pd(fjx2,tx);
941 fjy2 = _mm256_add_pd(fjy2,ty);
942 fjz2 = _mm256_add_pd(fjz2,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 /* COULOMB ELECTROSTATICS */
949 velec = _mm256_mul_pd(qq23,rinv23);
950 felec = _mm256_mul_pd(velec,rinvsq23);
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm256_andnot_pd(dummy_mask,velec);
954 velecsum = _mm256_add_pd(velecsum,velec);
958 fscal = _mm256_andnot_pd(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm256_mul_pd(fscal,dx23);
962 ty = _mm256_mul_pd(fscal,dy23);
963 tz = _mm256_mul_pd(fscal,dz23);
965 /* Update vectorial force */
966 fix2 = _mm256_add_pd(fix2,tx);
967 fiy2 = _mm256_add_pd(fiy2,ty);
968 fiz2 = _mm256_add_pd(fiz2,tz);
970 fjx3 = _mm256_add_pd(fjx3,tx);
971 fjy3 = _mm256_add_pd(fjy3,ty);
972 fjz3 = _mm256_add_pd(fjz3,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 /* COULOMB ELECTROSTATICS */
979 velec = _mm256_mul_pd(qq31,rinv31);
980 felec = _mm256_mul_pd(velec,rinvsq31);
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm256_andnot_pd(dummy_mask,velec);
984 velecsum = _mm256_add_pd(velecsum,velec);
988 fscal = _mm256_andnot_pd(dummy_mask,fscal);
990 /* Calculate temporary vectorial force */
991 tx = _mm256_mul_pd(fscal,dx31);
992 ty = _mm256_mul_pd(fscal,dy31);
993 tz = _mm256_mul_pd(fscal,dz31);
995 /* Update vectorial force */
996 fix3 = _mm256_add_pd(fix3,tx);
997 fiy3 = _mm256_add_pd(fiy3,ty);
998 fiz3 = _mm256_add_pd(fiz3,tz);
1000 fjx1 = _mm256_add_pd(fjx1,tx);
1001 fjy1 = _mm256_add_pd(fjy1,ty);
1002 fjz1 = _mm256_add_pd(fjz1,tz);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 /* COULOMB ELECTROSTATICS */
1009 velec = _mm256_mul_pd(qq32,rinv32);
1010 felec = _mm256_mul_pd(velec,rinvsq32);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm256_andnot_pd(dummy_mask,velec);
1014 velecsum = _mm256_add_pd(velecsum,velec);
1018 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_pd(fscal,dx32);
1022 ty = _mm256_mul_pd(fscal,dy32);
1023 tz = _mm256_mul_pd(fscal,dz32);
1025 /* Update vectorial force */
1026 fix3 = _mm256_add_pd(fix3,tx);
1027 fiy3 = _mm256_add_pd(fiy3,ty);
1028 fiz3 = _mm256_add_pd(fiz3,tz);
1030 fjx2 = _mm256_add_pd(fjx2,tx);
1031 fjy2 = _mm256_add_pd(fjy2,ty);
1032 fjz2 = _mm256_add_pd(fjz2,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 /* COULOMB ELECTROSTATICS */
1039 velec = _mm256_mul_pd(qq33,rinv33);
1040 felec = _mm256_mul_pd(velec,rinvsq33);
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm256_andnot_pd(dummy_mask,velec);
1044 velecsum = _mm256_add_pd(velecsum,velec);
1048 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_pd(fscal,dx33);
1052 ty = _mm256_mul_pd(fscal,dy33);
1053 tz = _mm256_mul_pd(fscal,dz33);
1055 /* Update vectorial force */
1056 fix3 = _mm256_add_pd(fix3,tx);
1057 fiy3 = _mm256_add_pd(fiy3,ty);
1058 fiz3 = _mm256_add_pd(fiz3,tz);
1060 fjx3 = _mm256_add_pd(fjx3,tx);
1061 fjy3 = _mm256_add_pd(fjy3,ty);
1062 fjz3 = _mm256_add_pd(fjz3,tz);
1064 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1065 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1066 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1067 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1069 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1070 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1071 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1073 /* Inner loop uses 303 flops */
1076 /* End of innermost loop */
1078 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1079 f+i_coord_offset,fshift+i_shift_offset);
1082 /* Update potential energies */
1083 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1084 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1086 /* Increment number of inner iterations */
1087 inneriter += j_index_end - j_index_start;
1089 /* Outer loop uses 26 flops */
1092 /* Increment number of outer iterations */
1095 /* Update outer/inner flops */
1097 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*303);
1100 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1101 * Electrostatics interaction: Coulomb
1102 * VdW interaction: CubicSplineTable
1103 * Geometry: Water4-Water4
1104 * Calculate force/pot: Force
1107 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1108 (t_nblist * gmx_restrict nlist,
1109 rvec * gmx_restrict xx,
1110 rvec * gmx_restrict ff,
1111 t_forcerec * gmx_restrict fr,
1112 t_mdatoms * gmx_restrict mdatoms,
1113 nb_kernel_data_t * gmx_restrict kernel_data,
1114 t_nrnb * gmx_restrict nrnb)
1116 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1117 * just 0 for non-waters.
1118 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1119 * jnr indices corresponding to data put in the four positions in the SIMD register.
1121 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1122 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1123 int jnrA,jnrB,jnrC,jnrD;
1124 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1125 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1126 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1127 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1128 real rcutoff_scalar;
1129 real *shiftvec,*fshift,*x,*f;
1130 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1131 real scratch[4*DIM];
1132 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1133 real * vdwioffsetptr0;
1134 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1135 real * vdwioffsetptr1;
1136 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1137 real * vdwioffsetptr2;
1138 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1139 real * vdwioffsetptr3;
1140 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1141 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1142 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1143 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1144 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1145 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1146 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1147 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1148 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1149 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1150 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1151 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1152 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1153 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1154 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1155 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1156 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1157 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1158 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1159 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1162 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1165 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1166 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1168 __m128i ifour = _mm_set1_epi32(4);
1169 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1171 __m256d dummy_mask,cutoff_mask;
1172 __m128 tmpmask0,tmpmask1;
1173 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1174 __m256d one = _mm256_set1_pd(1.0);
1175 __m256d two = _mm256_set1_pd(2.0);
1181 jindex = nlist->jindex;
1183 shiftidx = nlist->shift;
1185 shiftvec = fr->shift_vec[0];
1186 fshift = fr->fshift[0];
1187 facel = _mm256_set1_pd(fr->epsfac);
1188 charge = mdatoms->chargeA;
1189 nvdwtype = fr->ntype;
1190 vdwparam = fr->nbfp;
1191 vdwtype = mdatoms->typeA;
1193 vftab = kernel_data->table_vdw->data;
1194 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1196 /* Setup water-specific parameters */
1197 inr = nlist->iinr[0];
1198 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1199 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1200 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1201 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1203 jq1 = _mm256_set1_pd(charge[inr+1]);
1204 jq2 = _mm256_set1_pd(charge[inr+2]);
1205 jq3 = _mm256_set1_pd(charge[inr+3]);
1206 vdwjidx0A = 2*vdwtype[inr+0];
1207 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1208 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1209 qq11 = _mm256_mul_pd(iq1,jq1);
1210 qq12 = _mm256_mul_pd(iq1,jq2);
1211 qq13 = _mm256_mul_pd(iq1,jq3);
1212 qq21 = _mm256_mul_pd(iq2,jq1);
1213 qq22 = _mm256_mul_pd(iq2,jq2);
1214 qq23 = _mm256_mul_pd(iq2,jq3);
1215 qq31 = _mm256_mul_pd(iq3,jq1);
1216 qq32 = _mm256_mul_pd(iq3,jq2);
1217 qq33 = _mm256_mul_pd(iq3,jq3);
1219 /* Avoid stupid compiler warnings */
1220 jnrA = jnrB = jnrC = jnrD = 0;
1221 j_coord_offsetA = 0;
1222 j_coord_offsetB = 0;
1223 j_coord_offsetC = 0;
1224 j_coord_offsetD = 0;
1229 for(iidx=0;iidx<4*DIM;iidx++)
1231 scratch[iidx] = 0.0;
1234 /* Start outer loop over neighborlists */
1235 for(iidx=0; iidx<nri; iidx++)
1237 /* Load shift vector for this list */
1238 i_shift_offset = DIM*shiftidx[iidx];
1240 /* Load limits for loop over neighbors */
1241 j_index_start = jindex[iidx];
1242 j_index_end = jindex[iidx+1];
1244 /* Get outer coordinate index */
1246 i_coord_offset = DIM*inr;
1248 /* Load i particle coords and add shift vector */
1249 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1250 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1252 fix0 = _mm256_setzero_pd();
1253 fiy0 = _mm256_setzero_pd();
1254 fiz0 = _mm256_setzero_pd();
1255 fix1 = _mm256_setzero_pd();
1256 fiy1 = _mm256_setzero_pd();
1257 fiz1 = _mm256_setzero_pd();
1258 fix2 = _mm256_setzero_pd();
1259 fiy2 = _mm256_setzero_pd();
1260 fiz2 = _mm256_setzero_pd();
1261 fix3 = _mm256_setzero_pd();
1262 fiy3 = _mm256_setzero_pd();
1263 fiz3 = _mm256_setzero_pd();
1265 /* Start inner kernel loop */
1266 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1269 /* Get j neighbor index, and coordinate index */
1271 jnrB = jjnr[jidx+1];
1272 jnrC = jjnr[jidx+2];
1273 jnrD = jjnr[jidx+3];
1274 j_coord_offsetA = DIM*jnrA;
1275 j_coord_offsetB = DIM*jnrB;
1276 j_coord_offsetC = DIM*jnrC;
1277 j_coord_offsetD = DIM*jnrD;
1279 /* load j atom coordinates */
1280 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1281 x+j_coord_offsetC,x+j_coord_offsetD,
1282 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1283 &jy2,&jz2,&jx3,&jy3,&jz3);
1285 /* Calculate displacement vector */
1286 dx00 = _mm256_sub_pd(ix0,jx0);
1287 dy00 = _mm256_sub_pd(iy0,jy0);
1288 dz00 = _mm256_sub_pd(iz0,jz0);
1289 dx11 = _mm256_sub_pd(ix1,jx1);
1290 dy11 = _mm256_sub_pd(iy1,jy1);
1291 dz11 = _mm256_sub_pd(iz1,jz1);
1292 dx12 = _mm256_sub_pd(ix1,jx2);
1293 dy12 = _mm256_sub_pd(iy1,jy2);
1294 dz12 = _mm256_sub_pd(iz1,jz2);
1295 dx13 = _mm256_sub_pd(ix1,jx3);
1296 dy13 = _mm256_sub_pd(iy1,jy3);
1297 dz13 = _mm256_sub_pd(iz1,jz3);
1298 dx21 = _mm256_sub_pd(ix2,jx1);
1299 dy21 = _mm256_sub_pd(iy2,jy1);
1300 dz21 = _mm256_sub_pd(iz2,jz1);
1301 dx22 = _mm256_sub_pd(ix2,jx2);
1302 dy22 = _mm256_sub_pd(iy2,jy2);
1303 dz22 = _mm256_sub_pd(iz2,jz2);
1304 dx23 = _mm256_sub_pd(ix2,jx3);
1305 dy23 = _mm256_sub_pd(iy2,jy3);
1306 dz23 = _mm256_sub_pd(iz2,jz3);
1307 dx31 = _mm256_sub_pd(ix3,jx1);
1308 dy31 = _mm256_sub_pd(iy3,jy1);
1309 dz31 = _mm256_sub_pd(iz3,jz1);
1310 dx32 = _mm256_sub_pd(ix3,jx2);
1311 dy32 = _mm256_sub_pd(iy3,jy2);
1312 dz32 = _mm256_sub_pd(iz3,jz2);
1313 dx33 = _mm256_sub_pd(ix3,jx3);
1314 dy33 = _mm256_sub_pd(iy3,jy3);
1315 dz33 = _mm256_sub_pd(iz3,jz3);
1317 /* Calculate squared distance and things based on it */
1318 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1319 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1320 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1321 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1322 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1323 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1324 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1325 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1326 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1327 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1329 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1330 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1331 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1332 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1333 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1334 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1335 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1336 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1337 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1338 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1340 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1341 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1342 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1343 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1344 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1345 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1346 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1347 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1348 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1350 fjx0 = _mm256_setzero_pd();
1351 fjy0 = _mm256_setzero_pd();
1352 fjz0 = _mm256_setzero_pd();
1353 fjx1 = _mm256_setzero_pd();
1354 fjy1 = _mm256_setzero_pd();
1355 fjz1 = _mm256_setzero_pd();
1356 fjx2 = _mm256_setzero_pd();
1357 fjy2 = _mm256_setzero_pd();
1358 fjz2 = _mm256_setzero_pd();
1359 fjx3 = _mm256_setzero_pd();
1360 fjy3 = _mm256_setzero_pd();
1361 fjz3 = _mm256_setzero_pd();
1363 /**************************
1364 * CALCULATE INTERACTIONS *
1365 **************************/
1367 r00 = _mm256_mul_pd(rsq00,rinv00);
1369 /* Calculate table index by multiplying r with table scale and truncate to integer */
1370 rt = _mm256_mul_pd(r00,vftabscale);
1371 vfitab = _mm256_cvttpd_epi32(rt);
1372 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1373 vfitab = _mm_slli_epi32(vfitab,3);
1375 /* CUBIC SPLINE TABLE DISPERSION */
1376 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1377 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1378 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1379 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1380 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1381 Heps = _mm256_mul_pd(vfeps,H);
1382 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1383 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1384 fvdw6 = _mm256_mul_pd(c6_00,FF);
1386 /* CUBIC SPLINE TABLE REPULSION */
1387 vfitab = _mm_add_epi32(vfitab,ifour);
1388 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1389 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1390 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1391 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1392 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1393 Heps = _mm256_mul_pd(vfeps,H);
1394 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1395 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1396 fvdw12 = _mm256_mul_pd(c12_00,FF);
1397 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1401 /* Calculate temporary vectorial force */
1402 tx = _mm256_mul_pd(fscal,dx00);
1403 ty = _mm256_mul_pd(fscal,dy00);
1404 tz = _mm256_mul_pd(fscal,dz00);
1406 /* Update vectorial force */
1407 fix0 = _mm256_add_pd(fix0,tx);
1408 fiy0 = _mm256_add_pd(fiy0,ty);
1409 fiz0 = _mm256_add_pd(fiz0,tz);
1411 fjx0 = _mm256_add_pd(fjx0,tx);
1412 fjy0 = _mm256_add_pd(fjy0,ty);
1413 fjz0 = _mm256_add_pd(fjz0,tz);
1415 /**************************
1416 * CALCULATE INTERACTIONS *
1417 **************************/
1419 /* COULOMB ELECTROSTATICS */
1420 velec = _mm256_mul_pd(qq11,rinv11);
1421 felec = _mm256_mul_pd(velec,rinvsq11);
1425 /* Calculate temporary vectorial force */
1426 tx = _mm256_mul_pd(fscal,dx11);
1427 ty = _mm256_mul_pd(fscal,dy11);
1428 tz = _mm256_mul_pd(fscal,dz11);
1430 /* Update vectorial force */
1431 fix1 = _mm256_add_pd(fix1,tx);
1432 fiy1 = _mm256_add_pd(fiy1,ty);
1433 fiz1 = _mm256_add_pd(fiz1,tz);
1435 fjx1 = _mm256_add_pd(fjx1,tx);
1436 fjy1 = _mm256_add_pd(fjy1,ty);
1437 fjz1 = _mm256_add_pd(fjz1,tz);
1439 /**************************
1440 * CALCULATE INTERACTIONS *
1441 **************************/
1443 /* COULOMB ELECTROSTATICS */
1444 velec = _mm256_mul_pd(qq12,rinv12);
1445 felec = _mm256_mul_pd(velec,rinvsq12);
1449 /* Calculate temporary vectorial force */
1450 tx = _mm256_mul_pd(fscal,dx12);
1451 ty = _mm256_mul_pd(fscal,dy12);
1452 tz = _mm256_mul_pd(fscal,dz12);
1454 /* Update vectorial force */
1455 fix1 = _mm256_add_pd(fix1,tx);
1456 fiy1 = _mm256_add_pd(fiy1,ty);
1457 fiz1 = _mm256_add_pd(fiz1,tz);
1459 fjx2 = _mm256_add_pd(fjx2,tx);
1460 fjy2 = _mm256_add_pd(fjy2,ty);
1461 fjz2 = _mm256_add_pd(fjz2,tz);
1463 /**************************
1464 * CALCULATE INTERACTIONS *
1465 **************************/
1467 /* COULOMB ELECTROSTATICS */
1468 velec = _mm256_mul_pd(qq13,rinv13);
1469 felec = _mm256_mul_pd(velec,rinvsq13);
1473 /* Calculate temporary vectorial force */
1474 tx = _mm256_mul_pd(fscal,dx13);
1475 ty = _mm256_mul_pd(fscal,dy13);
1476 tz = _mm256_mul_pd(fscal,dz13);
1478 /* Update vectorial force */
1479 fix1 = _mm256_add_pd(fix1,tx);
1480 fiy1 = _mm256_add_pd(fiy1,ty);
1481 fiz1 = _mm256_add_pd(fiz1,tz);
1483 fjx3 = _mm256_add_pd(fjx3,tx);
1484 fjy3 = _mm256_add_pd(fjy3,ty);
1485 fjz3 = _mm256_add_pd(fjz3,tz);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 /* COULOMB ELECTROSTATICS */
1492 velec = _mm256_mul_pd(qq21,rinv21);
1493 felec = _mm256_mul_pd(velec,rinvsq21);
1497 /* Calculate temporary vectorial force */
1498 tx = _mm256_mul_pd(fscal,dx21);
1499 ty = _mm256_mul_pd(fscal,dy21);
1500 tz = _mm256_mul_pd(fscal,dz21);
1502 /* Update vectorial force */
1503 fix2 = _mm256_add_pd(fix2,tx);
1504 fiy2 = _mm256_add_pd(fiy2,ty);
1505 fiz2 = _mm256_add_pd(fiz2,tz);
1507 fjx1 = _mm256_add_pd(fjx1,tx);
1508 fjy1 = _mm256_add_pd(fjy1,ty);
1509 fjz1 = _mm256_add_pd(fjz1,tz);
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 /* COULOMB ELECTROSTATICS */
1516 velec = _mm256_mul_pd(qq22,rinv22);
1517 felec = _mm256_mul_pd(velec,rinvsq22);
1521 /* Calculate temporary vectorial force */
1522 tx = _mm256_mul_pd(fscal,dx22);
1523 ty = _mm256_mul_pd(fscal,dy22);
1524 tz = _mm256_mul_pd(fscal,dz22);
1526 /* Update vectorial force */
1527 fix2 = _mm256_add_pd(fix2,tx);
1528 fiy2 = _mm256_add_pd(fiy2,ty);
1529 fiz2 = _mm256_add_pd(fiz2,tz);
1531 fjx2 = _mm256_add_pd(fjx2,tx);
1532 fjy2 = _mm256_add_pd(fjy2,ty);
1533 fjz2 = _mm256_add_pd(fjz2,tz);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 /* COULOMB ELECTROSTATICS */
1540 velec = _mm256_mul_pd(qq23,rinv23);
1541 felec = _mm256_mul_pd(velec,rinvsq23);
1545 /* Calculate temporary vectorial force */
1546 tx = _mm256_mul_pd(fscal,dx23);
1547 ty = _mm256_mul_pd(fscal,dy23);
1548 tz = _mm256_mul_pd(fscal,dz23);
1550 /* Update vectorial force */
1551 fix2 = _mm256_add_pd(fix2,tx);
1552 fiy2 = _mm256_add_pd(fiy2,ty);
1553 fiz2 = _mm256_add_pd(fiz2,tz);
1555 fjx3 = _mm256_add_pd(fjx3,tx);
1556 fjy3 = _mm256_add_pd(fjy3,ty);
1557 fjz3 = _mm256_add_pd(fjz3,tz);
1559 /**************************
1560 * CALCULATE INTERACTIONS *
1561 **************************/
1563 /* COULOMB ELECTROSTATICS */
1564 velec = _mm256_mul_pd(qq31,rinv31);
1565 felec = _mm256_mul_pd(velec,rinvsq31);
1569 /* Calculate temporary vectorial force */
1570 tx = _mm256_mul_pd(fscal,dx31);
1571 ty = _mm256_mul_pd(fscal,dy31);
1572 tz = _mm256_mul_pd(fscal,dz31);
1574 /* Update vectorial force */
1575 fix3 = _mm256_add_pd(fix3,tx);
1576 fiy3 = _mm256_add_pd(fiy3,ty);
1577 fiz3 = _mm256_add_pd(fiz3,tz);
1579 fjx1 = _mm256_add_pd(fjx1,tx);
1580 fjy1 = _mm256_add_pd(fjy1,ty);
1581 fjz1 = _mm256_add_pd(fjz1,tz);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 /* COULOMB ELECTROSTATICS */
1588 velec = _mm256_mul_pd(qq32,rinv32);
1589 felec = _mm256_mul_pd(velec,rinvsq32);
1593 /* Calculate temporary vectorial force */
1594 tx = _mm256_mul_pd(fscal,dx32);
1595 ty = _mm256_mul_pd(fscal,dy32);
1596 tz = _mm256_mul_pd(fscal,dz32);
1598 /* Update vectorial force */
1599 fix3 = _mm256_add_pd(fix3,tx);
1600 fiy3 = _mm256_add_pd(fiy3,ty);
1601 fiz3 = _mm256_add_pd(fiz3,tz);
1603 fjx2 = _mm256_add_pd(fjx2,tx);
1604 fjy2 = _mm256_add_pd(fjy2,ty);
1605 fjz2 = _mm256_add_pd(fjz2,tz);
1607 /**************************
1608 * CALCULATE INTERACTIONS *
1609 **************************/
1611 /* COULOMB ELECTROSTATICS */
1612 velec = _mm256_mul_pd(qq33,rinv33);
1613 felec = _mm256_mul_pd(velec,rinvsq33);
1617 /* Calculate temporary vectorial force */
1618 tx = _mm256_mul_pd(fscal,dx33);
1619 ty = _mm256_mul_pd(fscal,dy33);
1620 tz = _mm256_mul_pd(fscal,dz33);
1622 /* Update vectorial force */
1623 fix3 = _mm256_add_pd(fix3,tx);
1624 fiy3 = _mm256_add_pd(fiy3,ty);
1625 fiz3 = _mm256_add_pd(fiz3,tz);
1627 fjx3 = _mm256_add_pd(fjx3,tx);
1628 fjy3 = _mm256_add_pd(fjy3,ty);
1629 fjz3 = _mm256_add_pd(fjz3,tz);
1631 fjptrA = f+j_coord_offsetA;
1632 fjptrB = f+j_coord_offsetB;
1633 fjptrC = f+j_coord_offsetC;
1634 fjptrD = f+j_coord_offsetD;
1636 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1637 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1638 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1640 /* Inner loop uses 285 flops */
1643 if(jidx<j_index_end)
1646 /* Get j neighbor index, and coordinate index */
1647 jnrlistA = jjnr[jidx];
1648 jnrlistB = jjnr[jidx+1];
1649 jnrlistC = jjnr[jidx+2];
1650 jnrlistD = jjnr[jidx+3];
1651 /* Sign of each element will be negative for non-real atoms.
1652 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1653 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1655 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1657 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1658 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1659 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1661 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1662 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1663 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1664 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1665 j_coord_offsetA = DIM*jnrA;
1666 j_coord_offsetB = DIM*jnrB;
1667 j_coord_offsetC = DIM*jnrC;
1668 j_coord_offsetD = DIM*jnrD;
1670 /* load j atom coordinates */
1671 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1672 x+j_coord_offsetC,x+j_coord_offsetD,
1673 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1674 &jy2,&jz2,&jx3,&jy3,&jz3);
1676 /* Calculate displacement vector */
1677 dx00 = _mm256_sub_pd(ix0,jx0);
1678 dy00 = _mm256_sub_pd(iy0,jy0);
1679 dz00 = _mm256_sub_pd(iz0,jz0);
1680 dx11 = _mm256_sub_pd(ix1,jx1);
1681 dy11 = _mm256_sub_pd(iy1,jy1);
1682 dz11 = _mm256_sub_pd(iz1,jz1);
1683 dx12 = _mm256_sub_pd(ix1,jx2);
1684 dy12 = _mm256_sub_pd(iy1,jy2);
1685 dz12 = _mm256_sub_pd(iz1,jz2);
1686 dx13 = _mm256_sub_pd(ix1,jx3);
1687 dy13 = _mm256_sub_pd(iy1,jy3);
1688 dz13 = _mm256_sub_pd(iz1,jz3);
1689 dx21 = _mm256_sub_pd(ix2,jx1);
1690 dy21 = _mm256_sub_pd(iy2,jy1);
1691 dz21 = _mm256_sub_pd(iz2,jz1);
1692 dx22 = _mm256_sub_pd(ix2,jx2);
1693 dy22 = _mm256_sub_pd(iy2,jy2);
1694 dz22 = _mm256_sub_pd(iz2,jz2);
1695 dx23 = _mm256_sub_pd(ix2,jx3);
1696 dy23 = _mm256_sub_pd(iy2,jy3);
1697 dz23 = _mm256_sub_pd(iz2,jz3);
1698 dx31 = _mm256_sub_pd(ix3,jx1);
1699 dy31 = _mm256_sub_pd(iy3,jy1);
1700 dz31 = _mm256_sub_pd(iz3,jz1);
1701 dx32 = _mm256_sub_pd(ix3,jx2);
1702 dy32 = _mm256_sub_pd(iy3,jy2);
1703 dz32 = _mm256_sub_pd(iz3,jz2);
1704 dx33 = _mm256_sub_pd(ix3,jx3);
1705 dy33 = _mm256_sub_pd(iy3,jy3);
1706 dz33 = _mm256_sub_pd(iz3,jz3);
1708 /* Calculate squared distance and things based on it */
1709 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1710 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1711 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1712 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1713 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1714 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1715 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1716 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1717 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1718 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1720 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1721 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1722 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1723 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1724 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1725 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1726 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1727 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1728 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1729 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1731 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1732 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1733 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1734 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1735 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1736 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1737 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1738 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1739 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1741 fjx0 = _mm256_setzero_pd();
1742 fjy0 = _mm256_setzero_pd();
1743 fjz0 = _mm256_setzero_pd();
1744 fjx1 = _mm256_setzero_pd();
1745 fjy1 = _mm256_setzero_pd();
1746 fjz1 = _mm256_setzero_pd();
1747 fjx2 = _mm256_setzero_pd();
1748 fjy2 = _mm256_setzero_pd();
1749 fjz2 = _mm256_setzero_pd();
1750 fjx3 = _mm256_setzero_pd();
1751 fjy3 = _mm256_setzero_pd();
1752 fjz3 = _mm256_setzero_pd();
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1758 r00 = _mm256_mul_pd(rsq00,rinv00);
1759 r00 = _mm256_andnot_pd(dummy_mask,r00);
1761 /* Calculate table index by multiplying r with table scale and truncate to integer */
1762 rt = _mm256_mul_pd(r00,vftabscale);
1763 vfitab = _mm256_cvttpd_epi32(rt);
1764 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1765 vfitab = _mm_slli_epi32(vfitab,3);
1767 /* CUBIC SPLINE TABLE DISPERSION */
1768 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1769 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1770 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1771 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1772 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1773 Heps = _mm256_mul_pd(vfeps,H);
1774 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1775 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1776 fvdw6 = _mm256_mul_pd(c6_00,FF);
1778 /* CUBIC SPLINE TABLE REPULSION */
1779 vfitab = _mm_add_epi32(vfitab,ifour);
1780 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1781 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1782 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1783 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1784 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1785 Heps = _mm256_mul_pd(vfeps,H);
1786 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1787 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1788 fvdw12 = _mm256_mul_pd(c12_00,FF);
1789 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1793 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1795 /* Calculate temporary vectorial force */
1796 tx = _mm256_mul_pd(fscal,dx00);
1797 ty = _mm256_mul_pd(fscal,dy00);
1798 tz = _mm256_mul_pd(fscal,dz00);
1800 /* Update vectorial force */
1801 fix0 = _mm256_add_pd(fix0,tx);
1802 fiy0 = _mm256_add_pd(fiy0,ty);
1803 fiz0 = _mm256_add_pd(fiz0,tz);
1805 fjx0 = _mm256_add_pd(fjx0,tx);
1806 fjy0 = _mm256_add_pd(fjy0,ty);
1807 fjz0 = _mm256_add_pd(fjz0,tz);
1809 /**************************
1810 * CALCULATE INTERACTIONS *
1811 **************************/
1813 /* COULOMB ELECTROSTATICS */
1814 velec = _mm256_mul_pd(qq11,rinv11);
1815 felec = _mm256_mul_pd(velec,rinvsq11);
1819 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1821 /* Calculate temporary vectorial force */
1822 tx = _mm256_mul_pd(fscal,dx11);
1823 ty = _mm256_mul_pd(fscal,dy11);
1824 tz = _mm256_mul_pd(fscal,dz11);
1826 /* Update vectorial force */
1827 fix1 = _mm256_add_pd(fix1,tx);
1828 fiy1 = _mm256_add_pd(fiy1,ty);
1829 fiz1 = _mm256_add_pd(fiz1,tz);
1831 fjx1 = _mm256_add_pd(fjx1,tx);
1832 fjy1 = _mm256_add_pd(fjy1,ty);
1833 fjz1 = _mm256_add_pd(fjz1,tz);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 /* COULOMB ELECTROSTATICS */
1840 velec = _mm256_mul_pd(qq12,rinv12);
1841 felec = _mm256_mul_pd(velec,rinvsq12);
1845 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1847 /* Calculate temporary vectorial force */
1848 tx = _mm256_mul_pd(fscal,dx12);
1849 ty = _mm256_mul_pd(fscal,dy12);
1850 tz = _mm256_mul_pd(fscal,dz12);
1852 /* Update vectorial force */
1853 fix1 = _mm256_add_pd(fix1,tx);
1854 fiy1 = _mm256_add_pd(fiy1,ty);
1855 fiz1 = _mm256_add_pd(fiz1,tz);
1857 fjx2 = _mm256_add_pd(fjx2,tx);
1858 fjy2 = _mm256_add_pd(fjy2,ty);
1859 fjz2 = _mm256_add_pd(fjz2,tz);
1861 /**************************
1862 * CALCULATE INTERACTIONS *
1863 **************************/
1865 /* COULOMB ELECTROSTATICS */
1866 velec = _mm256_mul_pd(qq13,rinv13);
1867 felec = _mm256_mul_pd(velec,rinvsq13);
1871 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1873 /* Calculate temporary vectorial force */
1874 tx = _mm256_mul_pd(fscal,dx13);
1875 ty = _mm256_mul_pd(fscal,dy13);
1876 tz = _mm256_mul_pd(fscal,dz13);
1878 /* Update vectorial force */
1879 fix1 = _mm256_add_pd(fix1,tx);
1880 fiy1 = _mm256_add_pd(fiy1,ty);
1881 fiz1 = _mm256_add_pd(fiz1,tz);
1883 fjx3 = _mm256_add_pd(fjx3,tx);
1884 fjy3 = _mm256_add_pd(fjy3,ty);
1885 fjz3 = _mm256_add_pd(fjz3,tz);
1887 /**************************
1888 * CALCULATE INTERACTIONS *
1889 **************************/
1891 /* COULOMB ELECTROSTATICS */
1892 velec = _mm256_mul_pd(qq21,rinv21);
1893 felec = _mm256_mul_pd(velec,rinvsq21);
1897 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1899 /* Calculate temporary vectorial force */
1900 tx = _mm256_mul_pd(fscal,dx21);
1901 ty = _mm256_mul_pd(fscal,dy21);
1902 tz = _mm256_mul_pd(fscal,dz21);
1904 /* Update vectorial force */
1905 fix2 = _mm256_add_pd(fix2,tx);
1906 fiy2 = _mm256_add_pd(fiy2,ty);
1907 fiz2 = _mm256_add_pd(fiz2,tz);
1909 fjx1 = _mm256_add_pd(fjx1,tx);
1910 fjy1 = _mm256_add_pd(fjy1,ty);
1911 fjz1 = _mm256_add_pd(fjz1,tz);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 /* COULOMB ELECTROSTATICS */
1918 velec = _mm256_mul_pd(qq22,rinv22);
1919 felec = _mm256_mul_pd(velec,rinvsq22);
1923 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1925 /* Calculate temporary vectorial force */
1926 tx = _mm256_mul_pd(fscal,dx22);
1927 ty = _mm256_mul_pd(fscal,dy22);
1928 tz = _mm256_mul_pd(fscal,dz22);
1930 /* Update vectorial force */
1931 fix2 = _mm256_add_pd(fix2,tx);
1932 fiy2 = _mm256_add_pd(fiy2,ty);
1933 fiz2 = _mm256_add_pd(fiz2,tz);
1935 fjx2 = _mm256_add_pd(fjx2,tx);
1936 fjy2 = _mm256_add_pd(fjy2,ty);
1937 fjz2 = _mm256_add_pd(fjz2,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 /* COULOMB ELECTROSTATICS */
1944 velec = _mm256_mul_pd(qq23,rinv23);
1945 felec = _mm256_mul_pd(velec,rinvsq23);
1949 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1951 /* Calculate temporary vectorial force */
1952 tx = _mm256_mul_pd(fscal,dx23);
1953 ty = _mm256_mul_pd(fscal,dy23);
1954 tz = _mm256_mul_pd(fscal,dz23);
1956 /* Update vectorial force */
1957 fix2 = _mm256_add_pd(fix2,tx);
1958 fiy2 = _mm256_add_pd(fiy2,ty);
1959 fiz2 = _mm256_add_pd(fiz2,tz);
1961 fjx3 = _mm256_add_pd(fjx3,tx);
1962 fjy3 = _mm256_add_pd(fjy3,ty);
1963 fjz3 = _mm256_add_pd(fjz3,tz);
1965 /**************************
1966 * CALCULATE INTERACTIONS *
1967 **************************/
1969 /* COULOMB ELECTROSTATICS */
1970 velec = _mm256_mul_pd(qq31,rinv31);
1971 felec = _mm256_mul_pd(velec,rinvsq31);
1975 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1977 /* Calculate temporary vectorial force */
1978 tx = _mm256_mul_pd(fscal,dx31);
1979 ty = _mm256_mul_pd(fscal,dy31);
1980 tz = _mm256_mul_pd(fscal,dz31);
1982 /* Update vectorial force */
1983 fix3 = _mm256_add_pd(fix3,tx);
1984 fiy3 = _mm256_add_pd(fiy3,ty);
1985 fiz3 = _mm256_add_pd(fiz3,tz);
1987 fjx1 = _mm256_add_pd(fjx1,tx);
1988 fjy1 = _mm256_add_pd(fjy1,ty);
1989 fjz1 = _mm256_add_pd(fjz1,tz);
1991 /**************************
1992 * CALCULATE INTERACTIONS *
1993 **************************/
1995 /* COULOMB ELECTROSTATICS */
1996 velec = _mm256_mul_pd(qq32,rinv32);
1997 felec = _mm256_mul_pd(velec,rinvsq32);
2001 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2003 /* Calculate temporary vectorial force */
2004 tx = _mm256_mul_pd(fscal,dx32);
2005 ty = _mm256_mul_pd(fscal,dy32);
2006 tz = _mm256_mul_pd(fscal,dz32);
2008 /* Update vectorial force */
2009 fix3 = _mm256_add_pd(fix3,tx);
2010 fiy3 = _mm256_add_pd(fiy3,ty);
2011 fiz3 = _mm256_add_pd(fiz3,tz);
2013 fjx2 = _mm256_add_pd(fjx2,tx);
2014 fjy2 = _mm256_add_pd(fjy2,ty);
2015 fjz2 = _mm256_add_pd(fjz2,tz);
2017 /**************************
2018 * CALCULATE INTERACTIONS *
2019 **************************/
2021 /* COULOMB ELECTROSTATICS */
2022 velec = _mm256_mul_pd(qq33,rinv33);
2023 felec = _mm256_mul_pd(velec,rinvsq33);
2027 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2029 /* Calculate temporary vectorial force */
2030 tx = _mm256_mul_pd(fscal,dx33);
2031 ty = _mm256_mul_pd(fscal,dy33);
2032 tz = _mm256_mul_pd(fscal,dz33);
2034 /* Update vectorial force */
2035 fix3 = _mm256_add_pd(fix3,tx);
2036 fiy3 = _mm256_add_pd(fiy3,ty);
2037 fiz3 = _mm256_add_pd(fiz3,tz);
2039 fjx3 = _mm256_add_pd(fjx3,tx);
2040 fjy3 = _mm256_add_pd(fjy3,ty);
2041 fjz3 = _mm256_add_pd(fjz3,tz);
2043 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2044 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2045 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2046 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2048 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2049 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2050 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2052 /* Inner loop uses 286 flops */
2055 /* End of innermost loop */
2057 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2058 f+i_coord_offset,fshift+i_shift_offset);
2060 /* Increment number of inner iterations */
2061 inneriter += j_index_end - j_index_start;
2063 /* Outer loop uses 24 flops */
2066 /* Increment number of outer iterations */
2069 /* Update outer/inner flops */
2071 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*286);